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 3hqn_1_A DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH AXXXXXXYAN QTRILLVE 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.632 174.600 0.053 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.231 63.200 0.052 0.000 0.593 2 Q N 1.571 121.387 119.800 0.026 0.000 2.124 2 Q HA 0.048 4.390 4.340 0.003 0.000 0.202 2 Q C 1.796 177.827 176.000 0.050 0.000 0.977 2 Q CA 2.269 58.096 55.803 0.041 0.000 0.850 2 Q CB -0.512 28.215 28.738 -0.018 0.000 0.901 2 Q HN 0.756 nan 8.270 nan 0.000 0.429 3 L N -0.409 120.822 121.223 0.013 0.000 1.989 3 L HA -0.199 4.143 4.340 0.003 0.000 0.211 3 L C 2.114 178.998 176.870 0.023 0.000 1.071 3 L CA 1.845 56.687 54.840 0.002 0.000 0.749 3 L CB -0.612 41.441 42.059 -0.010 0.000 0.890 3 L HN 0.335 nan 8.230 nan 0.000 0.431 4 A N -1.341 121.504 122.820 0.042 0.000 1.972 4 A HA -0.319 4.003 4.320 0.003 0.000 0.219 4 A C 2.048 179.676 177.584 0.073 0.000 1.169 4 A CA 1.912 53.977 52.037 0.046 0.000 0.635 4 A CB -0.968 18.059 19.000 0.046 0.000 0.810 4 A HN 0.734 nan 8.150 nan 0.000 0.446 5 H N 0.297 119.368 119.070 0.002 0.000 2.428 5 H HA -0.035 4.523 4.556 0.003 0.000 0.296 5 H C 1.901 177.227 175.328 -0.003 0.000 1.062 5 H CA 1.649 57.703 56.048 0.011 0.000 1.350 5 H CB -0.039 29.744 29.762 0.036 0.000 1.403 5 H HN 0.405 nan 8.280 nan 0.000 0.533 6 N N 0.405 119.113 118.700 0.014 0.000 2.149 6 N HA -0.132 4.610 4.740 0.003 0.000 0.188 6 N C 1.923 177.381 175.510 -0.086 0.000 1.019 6 N CA 1.222 54.235 53.050 -0.061 0.000 0.857 6 N CB -0.287 38.172 38.487 -0.047 0.000 0.997 6 N HN 0.425 nan 8.380 nan 0.000 0.426 7 L N 0.371 121.557 121.223 -0.061 0.000 2.131 7 L HA -0.102 4.240 4.340 0.003 0.000 0.210 7 L C 1.970 178.797 176.870 -0.072 0.000 1.092 7 L CA 1.482 56.290 54.840 -0.053 0.000 0.759 7 L CB -0.891 41.150 42.059 -0.030 0.000 0.903 7 L HN 0.295 nan 8.230 nan 0.000 0.435 8 T N -3.298 111.187 114.554 -0.116 0.000 3.086 8 T HA 0.258 4.610 4.350 0.003 0.000 0.250 8 T C 0.662 175.277 174.700 -0.142 0.000 1.074 8 T CA -0.250 61.781 62.100 -0.114 0.000 0.988 8 T CB -0.139 68.659 68.868 -0.116 0.000 0.988 8 T HN 0.025 nan 8.240 nan 0.000 0.530 9 L N 1.866 122.985 121.223 -0.172 0.000 2.436 9 L HA 0.529 4.871 4.340 0.003 0.000 0.265 9 L C 0.404 177.211 176.870 -0.105 0.000 1.168 9 L CA -0.588 54.161 54.840 -0.152 0.000 0.815 9 L CB 1.285 43.254 42.059 -0.150 0.000 1.109 9 L HN 0.186 nan 8.230 nan 0.000 0.462 10 S N 1.562 117.203 115.700 -0.097 0.000 2.557 10 S HA 0.378 4.850 4.470 0.003 0.000 0.291 10 S C 0.605 175.065 174.600 -0.233 0.000 1.116 10 S CA -0.872 57.251 58.200 -0.130 0.000 0.992 10 S CB 1.232 64.422 63.200 -0.017 0.000 1.028 10 S HN 0.542 nan 8.310 nan 0.000 0.484 11 I N 1.337 121.617 120.570 -0.484 0.000 3.176 11 I HA 0.165 4.337 4.170 0.003 0.000 0.275 11 I C 0.362 176.167 176.117 -0.519 0.000 1.298 11 I CA 0.853 61.855 61.300 -0.497 0.000 1.445 11 I CB -0.433 37.229 38.000 -0.563 0.000 1.075 11 I HN 0.455 nan 8.210 nan 0.000 0.482 12 F N 1.017 120.977 119.950 0.015 0.000 2.789 12 F HA 0.244 4.772 4.527 0.002 0.000 0.300 12 F C 0.889 176.699 175.800 0.015 0.000 1.132 12 F CA -0.689 57.319 58.000 0.015 0.000 1.404 12 F CB -0.851 38.155 39.000 0.011 0.000 1.114 12 F HN 0.030 nan 8.300 nan 0.000 0.584 13 D N 1.542 121.995 120.400 0.088 0.000 2.357 13 D HA 0.156 4.798 4.640 0.003 0.000 0.242 13 D C -1.934 174.400 176.300 0.057 0.000 1.153 13 D CA -1.157 52.884 54.000 0.068 0.000 0.918 13 D CB 0.225 41.044 40.800 0.033 0.000 1.181 13 D HN -0.021 nan 8.370 nan 0.000 0.435 14 P HA 0.017 nan 4.420 nan 0.000 0.267 14 P C -0.202 177.121 177.300 0.037 0.000 1.200 14 P CA -0.426 62.704 63.100 0.049 0.000 0.772 14 P CB 0.436 32.166 31.700 0.049 0.000 0.855 15 V N -0.234 119.699 119.914 0.030 0.000 3.264 15 V HA 0.572 4.694 4.120 0.003 0.000 0.304 15 V C 0.490 176.591 176.094 0.012 0.000 1.086 15 V CA -0.953 61.355 62.300 0.013 0.000 1.090 15 V CB -0.326 31.498 31.823 0.002 0.000 1.112 15 V HN 0.698 nan 8.190 nan 0.000 0.472 16 A N 1.696 124.501 122.820 -0.024 0.000 2.492 16 A HA 0.148 4.470 4.320 0.003 0.000 0.236 16 A C 1.167 178.765 177.584 0.024 0.000 1.078 16 A CA 0.364 52.382 52.037 -0.032 0.000 0.773 16 A CB -0.630 18.243 19.000 -0.211 0.000 1.023 16 A HN 1.183 nan 8.150 nan 0.000 0.504 17 N N -0.485 118.295 118.700 0.133 0.000 2.461 17 N HA 0.130 4.872 4.740 0.003 0.000 0.188 17 N C -0.260 175.461 175.510 0.350 0.000 1.134 17 N CA 0.414 53.599 53.050 0.224 0.000 0.878 17 N CB -0.147 38.498 38.487 0.263 0.000 0.972 17 N HN 0.763 nan 8.380 nan 0.000 0.456 18 Y N -1.777 118.558 120.300 0.058 0.000 2.597 18 Y HA 0.516 5.068 4.550 0.002 0.000 0.340 18 Y C -1.207 174.706 175.900 0.021 0.000 1.097 18 Y CA -1.740 56.396 58.100 0.059 0.000 1.037 18 Y CB 1.123 39.560 38.460 -0.038 0.000 1.305 18 Y HN -0.200 nan 8.280 nan 0.000 0.463 19 R N 1.707 122.193 120.500 -0.025 0.000 2.387 19 R HA 0.784 5.126 4.340 0.003 0.000 0.314 19 R C -0.382 175.896 176.300 -0.036 0.000 0.958 19 R CA 0.042 56.058 56.100 -0.140 0.000 0.846 19 R CB 1.828 32.109 30.300 -0.032 0.000 1.147 19 R HN 1.027 nan 8.270 nan 0.000 0.447 20 A N 4.110 126.858 122.820 -0.120 0.000 1.911 20 A HA 0.273 4.595 4.320 0.003 0.000 0.212 20 A C 0.869 178.455 177.584 0.004 0.000 1.189 20 A CA 0.753 52.807 52.037 0.028 0.000 0.639 20 A CB -0.277 18.713 19.000 -0.016 0.000 0.839 20 A HN 0.784 nan 8.150 nan 0.000 0.449 21 A N 0.503 123.292 122.820 -0.052 0.000 2.425 21 A HA 0.508 4.830 4.320 0.003 0.000 0.242 21 A C 0.222 177.796 177.584 -0.017 0.000 1.077 21 A CA -0.124 51.882 52.037 -0.051 0.000 0.781 21 A CB 0.152 19.098 19.000 -0.090 0.000 1.020 21 A HN 0.375 nan 8.150 nan 0.000 0.494 22 R N 0.536 121.031 120.500 -0.008 0.000 2.711 22 R HA 0.606 4.948 4.340 0.003 0.000 0.284 22 R C -1.181 175.127 176.300 0.014 0.000 0.968 22 R CA -0.505 55.605 56.100 0.016 0.000 0.924 22 R CB 1.399 31.717 30.300 0.030 0.000 1.162 22 R HN 0.684 nan 8.270 nan 0.000 0.465 23 I N 3.622 124.208 120.570 0.028 0.000 2.406 23 I HA 0.401 4.573 4.170 0.003 0.000 0.290 23 I C 0.032 176.181 176.117 0.054 0.000 0.999 23 I CA -0.585 60.732 61.300 0.028 0.000 1.124 23 I CB 1.556 39.572 38.000 0.025 0.000 1.289 23 I HN 0.308 nan 8.210 nan 0.000 0.441 24 I N 5.480 126.089 120.570 0.065 0.000 2.359 24 I HA 0.381 4.552 4.170 0.003 0.000 0.294 24 I C -0.640 175.536 176.117 0.097 0.000 0.987 24 I CA -0.395 60.969 61.300 0.106 0.000 1.225 24 I CB 1.449 39.544 38.000 0.158 0.000 1.366 24 I HN 0.509 nan 8.210 nan 0.000 0.466 25 C N 3.611 122.971 119.300 0.100 0.000 2.455 25 C HA 0.464 4.925 4.460 0.003 0.000 0.320 25 C C 0.448 175.503 174.990 0.107 0.000 1.226 25 C CA -0.597 58.475 59.018 0.090 0.000 1.569 25 C CB 1.392 29.175 27.740 0.072 0.000 2.200 25 C HN 0.681 nan 8.230 nan 0.000 0.491 26 T N 4.693 119.314 114.554 0.111 0.000 2.817 26 T HA 0.374 4.726 4.350 0.003 0.000 0.293 26 T C 0.194 174.967 174.700 0.121 0.000 0.964 26 T CA -0.110 62.069 62.100 0.132 0.000 1.085 26 T CB 0.177 69.126 68.868 0.137 0.000 0.921 26 T HN 0.357 nan 8.240 nan 0.000 0.502 27 I N 3.012 123.666 120.570 0.141 0.000 2.396 27 I HA 0.636 4.808 4.170 0.003 0.000 0.292 27 I C 0.932 177.158 176.117 0.181 0.000 0.999 27 I CA -0.146 61.234 61.300 0.133 0.000 1.310 27 I CB 0.751 38.821 38.000 0.117 0.000 1.404 27 I HN 0.822 nan 8.210 nan 0.000 0.496 28 G N 6.037 114.931 108.800 0.156 0.000 2.772 28 G HA2 0.424 4.386 3.960 0.003 0.000 0.284 28 G HA3 0.424 4.386 3.960 0.003 0.000 0.284 28 G C -2.555 172.444 174.900 0.164 0.000 1.217 28 G CA -0.300 44.922 45.100 0.204 0.000 0.831 28 G HN 0.268 nan 8.290 nan 0.000 0.523 29 P HA -0.063 nan 4.420 nan 0.000 0.216 29 P C 2.039 179.374 177.300 0.058 0.000 1.154 29 P CA 2.137 65.294 63.100 0.095 0.000 0.865 29 P CB 0.134 31.870 31.700 0.060 0.000 0.789 30 S N -1.698 114.030 115.700 0.047 0.000 2.447 30 S HA -0.071 4.401 4.470 0.003 0.000 0.233 30 S C 1.403 176.019 174.600 0.027 0.000 1.006 30 S CA 1.762 59.978 58.200 0.027 0.000 0.957 30 S CB -0.825 62.384 63.200 0.015 0.000 0.773 30 S HN 0.385 nan 8.310 nan 0.000 0.507 31 T N -2.251 112.326 114.554 0.039 0.000 3.192 31 T HA 0.277 4.629 4.350 0.003 0.000 0.295 31 T C 0.992 175.706 174.700 0.022 0.000 0.947 31 T CA -0.383 61.737 62.100 0.033 0.000 0.916 31 T CB 0.086 68.980 68.868 0.043 0.000 1.169 31 T HN 0.200 nan 8.240 nan 0.000 0.540 32 Q N 2.279 122.085 119.800 0.011 0.000 2.331 32 Q HA 0.087 4.429 4.340 0.003 0.000 0.203 32 Q C 1.044 177.020 176.000 -0.039 0.000 0.944 32 Q CA 0.414 56.196 55.803 -0.034 0.000 0.892 32 Q CB 0.092 28.766 28.738 -0.107 0.000 0.983 32 Q HN 0.685 nan 8.270 nan 0.000 0.482 33 S N -0.859 114.829 115.700 -0.020 0.000 2.584 33 S HA -0.009 4.463 4.470 0.003 0.000 0.270 33 S C 1.223 175.816 174.600 -0.013 0.000 1.346 33 S CA -0.072 58.117 58.200 -0.019 0.000 1.018 33 S CB 1.321 64.515 63.200 -0.009 0.000 0.899 33 S HN 0.224 nan 8.310 nan 0.000 0.542 34 V N 1.058 120.965 119.914 -0.013 0.000 2.332 34 V HA -0.143 3.979 4.120 0.003 0.000 0.248 34 V C 2.293 178.387 176.094 -0.000 0.000 1.055 34 V CA 2.267 64.563 62.300 -0.007 0.000 1.038 34 V CB -1.049 30.769 31.823 -0.008 0.000 0.651 34 V HN 0.896 nan 8.190 nan 0.000 0.450 35 E N 0.621 120.822 120.200 0.001 0.000 2.106 35 E HA -0.080 4.272 4.350 0.003 0.000 0.192 35 E C 2.328 178.934 176.600 0.010 0.000 0.984 35 E CA 1.559 57.962 56.400 0.006 0.000 0.806 35 E CB -0.626 29.077 29.700 0.006 0.000 0.750 35 E HN 0.761 nan 8.360 nan 0.000 0.458 36 A N 0.820 123.645 122.820 0.009 0.000 1.968 36 A HA -0.067 4.255 4.320 0.003 0.000 0.217 36 A C 2.339 179.934 177.584 0.019 0.000 1.169 36 A CA 0.704 52.750 52.037 0.014 0.000 0.638 36 A CB -0.517 18.491 19.000 0.013 0.000 0.812 36 A HN 0.162 nan 8.150 nan 0.000 0.446 37 L N -0.751 120.480 121.223 0.014 0.000 2.093 37 L HA -0.175 4.167 4.340 0.003 0.000 0.208 37 L C 2.523 179.405 176.870 0.020 0.000 1.085 37 L CA 1.518 56.369 54.840 0.018 0.000 0.755 37 L CB -0.367 41.699 42.059 0.011 0.000 0.904 37 L HN 0.322 nan 8.230 nan 0.000 0.435 38 K N 0.011 120.421 120.400 0.017 0.000 2.057 38 K HA -0.124 4.198 4.320 0.003 0.000 0.207 38 K C 2.166 178.781 176.600 0.025 0.000 1.049 38 K CA 1.308 57.606 56.287 0.019 0.000 0.931 38 K CB -0.563 31.947 32.500 0.016 0.000 0.714 38 K HN 0.382 nan 8.250 nan 0.000 0.440 39 G N 1.538 110.353 108.800 0.025 0.000 2.476 39 G HA2 -0.260 3.702 3.960 0.003 0.000 0.218 39 G HA3 -0.260 3.702 3.960 0.003 0.000 0.218 39 G C 1.478 176.400 174.900 0.037 0.000 1.164 39 G CA 0.817 45.936 45.100 0.031 0.000 0.768 39 G HN 0.103 nan 8.290 nan 0.000 0.560 40 L N -0.032 121.213 121.223 0.037 0.000 2.017 40 L HA -0.043 4.298 4.340 0.003 0.000 0.208 40 L C 2.912 179.808 176.870 0.043 0.000 1.073 40 L CA 0.795 55.660 54.840 0.043 0.000 0.745 40 L CB -0.425 41.660 42.059 0.043 0.000 0.894 40 L HN 0.206 nan 8.230 nan 0.000 0.432 41 I N -0.455 120.138 120.570 0.038 0.000 2.163 41 I HA -0.355 3.817 4.170 0.003 0.000 0.243 41 I C 2.645 178.788 176.117 0.043 0.000 1.085 41 I CA 1.518 62.842 61.300 0.040 0.000 1.347 41 I CB -0.334 37.686 38.000 0.034 0.000 1.044 41 I HN 0.351 nan 8.210 nan 0.000 0.408 42 Q N -0.094 119.730 119.800 0.040 0.000 2.224 42 Q HA -0.129 4.212 4.340 0.003 0.000 0.203 42 Q C 2.288 178.315 176.000 0.045 0.000 0.970 42 Q CA 1.410 57.238 55.803 0.041 0.000 0.865 42 Q CB -0.055 28.705 28.738 0.036 0.000 0.922 42 Q HN 0.438 nan 8.270 nan 0.000 0.445 43 S N -1.021 114.707 115.700 0.047 0.000 2.461 43 S HA 0.050 4.521 4.470 0.003 0.000 0.228 43 S C 1.205 175.837 174.600 0.053 0.000 1.005 43 S CA 0.877 59.108 58.200 0.052 0.000 0.942 43 S CB 0.500 63.733 63.200 0.056 0.000 0.776 43 S HN 0.644 nan 8.310 nan 0.000 0.514 44 G N 0.956 109.787 108.800 0.052 0.000 2.276 44 G HA2 -0.150 3.812 3.960 0.003 0.000 0.177 44 G HA3 -0.150 3.812 3.960 0.003 0.000 0.177 44 G C -0.019 174.911 174.900 0.050 0.000 1.017 44 G CA -0.284 44.847 45.100 0.052 0.000 0.750 44 G HN 0.383 nan 8.290 nan 0.000 0.506 45 M N 1.518 121.148 119.600 0.050 0.000 2.217 45 M HA 0.539 5.021 4.480 0.003 0.000 0.352 45 M C 0.995 177.326 176.300 0.052 0.000 1.376 45 M CA 0.607 55.938 55.300 0.051 0.000 1.107 45 M CB 0.900 33.530 32.600 0.050 0.000 1.723 45 M HN -0.035 nan 8.290 nan 0.000 0.461 46 S N 3.248 118.980 115.700 0.054 0.000 2.505 46 S HA 0.232 4.704 4.470 0.003 0.000 0.216 46 S C -0.215 174.416 174.600 0.052 0.000 1.018 46 S CA -0.299 57.933 58.200 0.053 0.000 0.911 46 S CB 0.511 63.745 63.200 0.057 0.000 0.818 46 S HN 0.638 nan 8.310 nan 0.000 0.497 47 V N 1.618 121.569 119.914 0.063 0.000 2.686 47 V HA 0.725 4.847 4.120 0.003 0.000 0.306 47 V C -0.658 175.476 176.094 0.066 0.000 1.065 47 V CA -1.182 61.158 62.300 0.067 0.000 0.894 47 V CB 1.479 33.371 31.823 0.115 0.000 1.004 47 V HN 0.221 nan 8.190 nan 0.000 0.424 48 A N 4.741 127.585 122.820 0.039 0.000 2.252 48 A HA 0.726 5.047 4.320 0.003 0.000 0.309 48 A C 0.031 177.634 177.584 0.032 0.000 1.285 48 A CA -0.456 51.608 52.037 0.045 0.000 0.900 48 A CB 0.334 19.354 19.000 0.034 0.000 1.157 48 A HN 0.868 nan 8.150 nan 0.000 0.536 49 R N 3.448 123.993 120.500 0.076 0.000 2.346 49 R HA 0.603 4.945 4.340 0.003 0.000 0.311 49 R C -0.951 175.418 176.300 0.115 0.000 0.983 49 R CA -0.387 55.749 56.100 0.061 0.000 0.880 49 R CB 0.670 31.082 30.300 0.188 0.000 1.100 49 R HN 0.757 nan 8.270 nan 0.000 0.453 50 M N 3.823 123.486 119.600 0.105 0.000 2.088 50 M HA 0.198 4.680 4.480 0.003 0.000 0.346 50 M C -0.306 176.153 176.300 0.264 0.000 1.111 50 M CA -0.782 54.668 55.300 0.250 0.000 1.017 50 M CB 1.494 34.296 32.600 0.336 0.000 1.568 50 M HN 0.445 nan 8.290 nan 0.000 0.445 51 N N 2.644 121.523 118.700 0.300 0.000 2.439 51 N HA 0.158 4.900 4.740 0.003 0.000 0.243 51 N C -0.396 175.270 175.510 0.260 0.000 1.088 51 N CA -0.120 53.090 53.050 0.265 0.000 0.940 51 N CB 0.282 38.919 38.487 0.249 0.000 1.180 51 N HN 0.462 nan 8.380 nan 0.000 0.505 52 F N 1.355 121.255 119.950 -0.083 0.000 2.802 52 F HA 0.077 4.605 4.527 0.003 0.000 0.300 52 F C 2.123 177.896 175.800 -0.044 0.000 1.168 52 F CA 0.101 58.048 58.000 -0.089 0.000 1.433 52 F CB -0.299 38.622 39.000 -0.131 0.000 1.115 52 F HN 0.452 nan 8.300 nan 0.000 0.582 53 S N -1.380 114.325 115.700 0.009 0.000 2.440 53 S HA -0.142 4.330 4.470 0.003 0.000 0.238 53 S C 0.212 174.453 174.600 -0.598 0.000 1.010 53 S CA 1.157 59.181 58.200 -0.294 0.000 0.972 53 S CB -0.466 62.511 63.200 -0.372 0.000 0.774 53 S HN 0.463 nan 8.310 nan 0.000 0.501 54 H N -1.666 117.435 119.070 0.052 0.000 2.980 54 H HA 0.582 5.140 4.556 0.003 0.000 0.367 54 H C 0.148 175.422 175.328 -0.089 0.000 1.206 54 H CA -0.215 55.808 56.048 -0.041 0.000 1.126 54 H CB 1.508 31.221 29.762 -0.083 0.000 1.838 54 H HN 0.219 nan 8.280 nan 0.000 0.552 55 G N 0.672 109.383 108.800 -0.147 0.000 2.777 55 G HA2 -0.023 3.939 3.960 0.003 0.000 0.686 55 G HA3 -0.023 3.939 3.960 0.003 0.000 0.686 55 G C -0.125 174.620 174.900 -0.259 0.000 1.177 55 G CA -0.388 44.445 45.100 -0.445 0.000 0.775 55 G HN 0.901 nan 8.290 nan 0.000 0.613 56 S N 0.494 116.060 115.700 -0.223 0.000 2.681 56 S HA 0.512 4.984 4.470 0.003 0.000 0.270 56 S C 1.200 175.762 174.600 -0.063 0.000 1.209 56 S CA 0.333 58.450 58.200 -0.138 0.000 0.988 56 S CB 1.080 64.214 63.200 -0.110 0.000 1.006 56 S HN 0.770 nan 8.310 nan 0.000 0.558 57 H N -0.060 118.859 119.070 -0.252 0.000 2.387 57 H HA -0.117 4.441 4.556 0.003 0.000 0.299 57 H C 2.209 177.447 175.328 -0.150 0.000 1.099 57 H CA 1.580 57.368 56.048 -0.433 0.000 1.315 57 H CB 0.059 29.374 29.762 -0.745 0.000 1.380 57 H HN 0.887 nan 8.280 nan 0.000 0.513 58 E N 0.793 121.028 120.200 0.059 0.000 2.077 58 E HA -0.251 4.101 4.350 0.003 0.000 0.193 58 E C 1.984 178.614 176.600 0.050 0.000 0.989 58 E CA 1.095 57.539 56.400 0.073 0.000 0.800 58 E CB -0.227 29.500 29.700 0.044 0.000 0.746 58 E HN 0.501 nan 8.360 nan 0.000 0.452 59 Y N 1.123 121.341 120.300 -0.137 0.000 2.097 59 Y HA -0.295 4.257 4.550 0.003 0.000 0.282 59 Y C 2.319 178.095 175.900 -0.205 0.000 1.152 59 Y CA 2.433 60.397 58.100 -0.226 0.000 1.136 59 Y CB -0.356 37.859 38.460 -0.408 0.000 0.975 59 Y HN 0.228 nan 8.280 nan 0.000 0.498 60 H N -0.690 118.425 119.070 0.075 0.000 2.421 60 H HA -0.155 4.403 4.556 0.003 0.000 0.298 60 H C 2.101 177.512 175.328 0.140 0.000 1.087 60 H CA 1.618 57.707 56.048 0.068 0.000 1.330 60 H CB -0.339 29.424 29.762 0.002 0.000 1.388 60 H HN 0.408 nan 8.280 nan 0.000 0.526 61 Q N 0.681 120.653 119.800 0.287 0.000 2.124 61 Q HA -0.095 4.247 4.340 0.003 0.000 0.202 61 Q C 2.101 178.148 176.000 0.077 0.000 0.977 61 Q CA 1.946 57.898 55.803 0.247 0.000 0.850 61 Q CB -0.202 28.695 28.738 0.265 0.000 0.901 61 Q HN 0.301 nan 8.270 nan 0.000 0.429 62 T N -0.432 114.109 114.554 -0.022 0.000 2.777 62 T HA -0.108 4.243 4.350 0.003 0.000 0.266 62 T C 1.684 176.320 174.700 -0.106 0.000 1.040 62 T CA 1.618 63.664 62.100 -0.091 0.000 1.141 62 T CB -0.533 68.224 68.868 -0.185 0.000 0.868 62 T HN 0.389 nan 8.240 nan 0.000 0.444 63 T N 2.194 116.663 114.554 -0.142 0.000 2.684 63 T HA -0.037 4.315 4.350 0.003 0.000 0.267 63 T C 1.947 176.650 174.700 0.005 0.000 1.036 63 T CA 1.058 63.118 62.100 -0.066 0.000 1.148 63 T CB -0.425 68.448 68.868 0.008 0.000 0.863 63 T HN 0.311 nan 8.240 nan 0.000 0.436 64 I N 1.338 121.934 120.570 0.044 0.000 2.142 64 I HA -0.196 3.976 4.170 0.003 0.000 0.240 64 I C 2.423 178.540 176.117 0.000 0.000 1.078 64 I CA 1.015 62.333 61.300 0.030 0.000 1.343 64 I CB -0.380 37.643 38.000 0.038 0.000 1.046 64 I HN 0.159 nan 8.210 nan 0.000 0.405 65 N N 1.185 119.885 118.700 -0.000 0.000 2.061 65 N HA -0.199 4.543 4.740 0.003 0.000 0.193 65 N C 1.554 177.054 175.510 -0.017 0.000 1.030 65 N CA 1.500 54.544 53.050 -0.011 0.000 0.856 65 N CB -0.729 37.754 38.487 -0.007 0.000 1.023 65 N HN 0.334 nan 8.380 nan 0.000 0.424 66 N N 0.254 118.941 118.700 -0.022 0.000 2.216 66 N HA -0.030 4.712 4.740 0.003 0.000 0.183 66 N C 1.829 177.330 175.510 -0.015 0.000 1.017 66 N CA 0.309 53.345 53.050 -0.023 0.000 0.861 66 N CB -0.445 38.020 38.487 -0.036 0.000 0.986 66 N HN 0.032 nan 8.380 nan 0.000 0.428 67 V N 1.478 121.385 119.914 -0.011 0.000 2.295 67 V HA -0.216 3.905 4.120 0.003 0.000 0.246 67 V C 2.284 178.371 176.094 -0.012 0.000 1.049 67 V CA 1.578 63.874 62.300 -0.006 0.000 1.024 67 V CB -0.343 31.480 31.823 -0.000 0.000 0.648 67 V HN 0.264 nan 8.190 nan 0.000 0.447 68 R N -0.400 120.090 120.500 -0.018 0.000 2.081 68 R HA -0.224 4.117 4.340 0.003 0.000 0.235 68 R C 2.442 178.729 176.300 -0.021 0.000 1.131 68 R CA 1.907 57.992 56.100 -0.026 0.000 0.960 68 R CB -0.379 29.901 30.300 -0.033 0.000 0.856 68 R HN 0.629 nan 8.270 nan 0.000 0.436 69 Q N 0.490 120.280 119.800 -0.017 0.000 2.046 69 Q HA -0.141 4.201 4.340 0.003 0.000 0.200 69 Q C 2.084 178.079 176.000 -0.009 0.000 0.975 69 Q CA 1.583 57.378 55.803 -0.013 0.000 0.836 69 Q CB -0.109 28.622 28.738 -0.012 0.000 0.896 69 Q HN 0.357 nan 8.270 nan 0.000 0.428 70 A N 0.968 123.785 122.820 -0.006 0.000 1.892 70 A HA -0.198 4.124 4.320 0.003 0.000 0.218 70 A C 2.295 179.880 177.584 0.002 0.000 1.188 70 A CA 2.024 54.061 52.037 -0.000 0.000 0.631 70 A CB -1.096 17.906 19.000 0.003 0.000 0.822 70 A HN 0.595 nan 8.150 nan 0.000 0.447 71 A N -0.475 122.344 122.820 -0.002 0.000 1.897 71 A HA 0.245 4.567 4.320 0.003 0.000 0.215 71 A C 2.509 180.090 177.584 -0.005 0.000 1.181 71 A CA 1.907 53.942 52.037 -0.002 0.000 0.620 71 A CB -0.989 18.004 19.000 -0.010 0.000 0.821 71 A HN 1.068 nan 8.150 nan 0.000 0.443 72 A N 0.001 122.814 122.820 -0.012 0.000 1.902 72 A HA -0.185 4.137 4.320 0.003 0.000 0.217 72 A C 1.894 179.477 177.584 -0.003 0.000 1.181 72 A CA 1.695 53.724 52.037 -0.013 0.000 0.623 72 A CB -0.544 18.445 19.000 -0.019 0.000 0.818 72 A HN 0.626 nan 8.150 nan 0.000 0.443 73 E N -0.458 119.742 120.200 -0.000 0.000 2.204 73 E HA -0.045 4.307 4.350 0.003 0.000 0.194 73 E C 1.535 178.141 176.600 0.010 0.000 0.989 73 E CA 0.758 57.161 56.400 0.004 0.000 0.824 73 E CB -0.154 29.548 29.700 0.004 0.000 0.756 73 E HN 0.610 nan 8.360 nan 0.000 0.477 74 L N -0.664 120.567 121.223 0.013 0.000 2.567 74 L HA 0.171 4.513 4.340 0.003 0.000 0.225 74 L C 1.142 178.028 176.870 0.027 0.000 1.119 74 L CA 0.255 55.107 54.840 0.020 0.000 0.871 74 L CB 0.212 42.285 42.059 0.023 0.000 1.036 74 L HN 0.241 nan 8.230 nan 0.000 0.459 75 G N 1.223 110.036 108.800 0.021 0.000 2.182 75 G HA2 -0.215 3.747 3.960 0.003 0.000 0.248 75 G HA3 -0.215 3.747 3.960 0.003 0.000 0.248 75 G C 0.022 174.944 174.900 0.036 0.000 1.042 75 G CA 0.267 45.384 45.100 0.029 0.000 0.775 75 G HN 0.258 nan 8.290 nan 0.000 0.501 76 V N -4.050 115.879 119.914 0.024 0.000 3.155 76 V HA 0.876 4.998 4.120 0.003 0.000 0.313 76 V C -0.325 175.769 176.094 0.000 0.000 1.162 76 V CA -1.874 60.443 62.300 0.028 0.000 1.048 76 V CB 2.192 34.040 31.823 0.042 0.000 1.092 76 V HN 0.137 nan 8.190 nan 0.000 0.447 77 N N 1.659 120.357 118.700 -0.003 0.000 2.372 77 N HA 0.607 5.349 4.740 0.003 0.000 0.285 77 N C -1.408 174.095 175.510 -0.011 0.000 1.008 77 N CA -0.308 52.724 53.050 -0.030 0.000 0.880 77 N CB 1.962 40.418 38.487 -0.052 0.000 1.239 77 N HN 0.590 nan 8.380 nan 0.000 0.484 78 I N 1.466 122.027 120.570 -0.015 0.000 2.406 78 I HA 0.361 4.533 4.170 0.003 0.000 0.290 78 I C 0.597 176.706 176.117 -0.013 0.000 0.999 78 I CA -0.999 60.299 61.300 -0.002 0.000 1.124 78 I CB 1.157 39.160 38.000 0.004 0.000 1.289 78 I HN 0.386 nan 8.210 nan 0.000 0.441 79 A N 7.518 130.335 122.820 -0.005 0.000 2.386 79 A HA 0.622 4.944 4.320 0.003 0.000 0.248 79 A C -0.130 177.432 177.584 -0.035 0.000 1.082 79 A CA -0.088 51.937 52.037 -0.020 0.000 0.789 79 A CB 0.333 19.331 19.000 -0.003 0.000 1.025 79 A HN 0.652 nan 8.150 nan 0.000 0.490 80 I N 1.141 121.669 120.570 -0.069 0.000 2.406 80 I HA 0.522 4.693 4.170 0.003 0.000 0.290 80 I C 0.332 176.345 176.117 -0.174 0.000 0.999 80 I CA -0.210 61.037 61.300 -0.088 0.000 1.124 80 I CB 1.868 39.826 38.000 -0.069 0.000 1.289 80 I HN 0.706 nan 8.210 nan 0.000 0.441 81 A N 7.189 129.851 122.820 -0.263 0.000 2.342 81 A HA 0.742 5.064 4.320 0.003 0.000 0.323 81 A C -1.116 176.191 177.584 -0.462 0.000 1.125 81 A CA -0.533 51.170 52.037 -0.556 0.000 0.785 81 A CB 1.446 19.742 19.000 -1.172 0.000 1.221 81 A HN 0.755 nan 8.150 nan 0.000 0.463 82 L N 2.563 123.494 121.223 -0.487 0.000 2.277 82 L HA 0.402 4.744 4.340 0.003 0.000 0.284 82 L C -1.036 175.608 176.870 -0.377 0.000 1.028 82 L CA -0.510 54.056 54.840 -0.455 0.000 0.835 82 L CB 0.881 42.601 42.059 -0.564 0.000 1.215 82 L HN 0.721 nan 8.230 nan 0.000 0.425 83 D N 3.991 124.276 120.400 -0.191 0.000 2.373 83 D HA 0.176 4.818 4.640 0.003 0.000 0.227 83 D C -0.143 176.174 176.300 0.027 0.000 1.091 83 D CA -0.144 53.867 54.000 0.019 0.000 0.840 83 D CB 1.497 42.410 40.800 0.189 0.000 1.060 83 D HN 0.579 nan 8.370 nan 0.000 0.502 84 T N 0.922 115.483 114.554 0.012 0.000 2.898 84 T HA 0.122 4.474 4.350 0.003 0.000 0.301 84 T C 1.316 176.058 174.700 0.070 0.000 1.049 84 T CA -0.543 61.566 62.100 0.015 0.000 1.095 84 T CB 2.022 70.894 68.868 0.006 0.000 0.976 84 T HN 0.407 nan 8.240 nan 0.000 0.539 85 K N 1.763 122.212 120.400 0.081 0.000 2.026 85 K HA 0.134 4.456 4.320 0.003 0.000 0.208 85 K C 1.162 177.776 176.600 0.023 0.000 1.048 85 K CA 1.220 57.531 56.287 0.040 0.000 0.929 85 K CB -1.007 31.512 32.500 0.031 0.000 0.713 85 K HN 1.179 nan 8.250 nan 0.000 0.439 86 G N 0.485 109.309 108.800 0.040 0.000 2.795 86 G HA2 -0.177 3.785 3.960 0.003 0.000 0.664 86 G HA3 -0.177 3.785 3.960 0.003 0.000 0.664 86 G C -2.747 172.167 174.900 0.024 0.000 1.381 86 G CA -0.565 44.565 45.100 0.050 0.000 0.853 86 G HN 0.198 nan 8.290 nan 0.000 0.545 87 P HA 0.401 nan 4.420 nan 0.000 0.271 87 P C -0.306 176.925 177.300 -0.115 0.000 1.216 87 P CA 0.294 63.407 63.100 0.022 0.000 0.771 87 P CB 0.828 32.601 31.700 0.122 0.000 0.864 88 E N 1.742 121.874 120.200 -0.114 0.000 2.288 88 E HA 0.479 4.831 4.350 0.003 0.000 0.268 88 E C -0.548 175.973 176.600 -0.133 0.000 0.885 88 E CA -0.818 55.476 56.400 -0.177 0.000 0.767 88 E CB 1.895 31.525 29.700 -0.116 0.000 1.220 88 E HN 0.334 nan 8.360 nan 0.000 0.427 89 I N 2.560 123.032 120.570 -0.163 0.000 2.315 89 I HA 0.343 4.515 4.170 0.003 0.000 0.291 89 I C 0.172 176.266 176.117 -0.038 0.000 1.006 89 I CA -0.294 60.955 61.300 -0.085 0.000 1.265 89 I CB 0.675 38.621 38.000 -0.090 0.000 1.387 89 I HN 0.212 nan 8.210 nan 0.000 0.475 90 R N 3.257 123.752 120.500 -0.007 0.000 2.807 90 R HA 0.487 4.829 4.340 0.003 0.000 0.276 90 R C -0.169 176.143 176.300 0.020 0.000 0.979 90 R CA -0.746 55.363 56.100 0.014 0.000 0.928 90 R CB 2.472 32.785 30.300 0.021 0.000 1.191 90 R HN 0.725 nan 8.270 nan 0.000 0.471 91 T N -1.090 113.495 114.554 0.053 0.000 2.726 91 T HA 0.322 4.674 4.350 0.003 0.000 0.294 91 T C 0.860 175.586 174.700 0.043 0.000 1.013 91 T CA -0.359 61.784 62.100 0.072 0.000 0.996 91 T CB 1.052 69.966 68.868 0.078 0.000 1.016 91 T HN 0.608 nan 8.240 nan 0.000 0.529 92 G N -0.320 108.525 108.800 0.075 0.000 2.574 92 G HA2 0.468 4.430 3.960 0.003 0.000 0.248 92 G HA3 0.468 4.430 3.960 0.003 0.000 0.248 92 G C -0.450 174.285 174.900 -0.275 0.000 1.422 92 G CA -0.932 44.220 45.100 0.088 0.000 1.051 92 G HN 0.874 nan 8.290 nan 0.000 0.560 93 Q N -0.700 118.965 119.800 -0.225 0.000 2.306 93 Q HA 0.382 4.724 4.340 0.003 0.000 0.241 93 Q C -1.228 174.492 176.000 -0.468 0.000 0.948 93 Q CA 0.102 55.747 55.803 -0.263 0.000 0.886 93 Q CB 1.417 30.102 28.738 -0.087 0.000 1.227 93 Q HN 0.333 nan 8.270 nan 0.000 0.457 94 F N -0.300 119.665 119.950 0.025 0.000 2.450 94 F HA 0.329 4.858 4.527 0.003 0.000 0.328 94 F C 0.316 176.136 175.800 0.033 0.000 1.068 94 F CA -1.128 56.889 58.000 0.027 0.000 1.007 94 F CB 0.807 39.787 39.000 -0.033 0.000 1.251 94 F HN 0.171 nan 8.300 nan 0.000 0.492 95 V N 1.364 121.425 119.914 0.245 0.000 2.686 95 V HA 0.384 4.505 4.120 0.003 0.000 0.295 95 V C 0.825 176.993 176.094 0.123 0.000 1.055 95 V CA 0.591 62.977 62.300 0.143 0.000 1.050 95 V CB 0.600 32.495 31.823 0.120 0.000 0.984 95 V HN 1.019 nan 8.190 nan 0.000 0.482 96 G N 3.680 112.529 108.800 0.082 0.000 2.155 96 G HA2 -0.096 3.866 3.960 0.003 0.000 0.257 96 G HA3 -0.096 3.866 3.960 0.003 0.000 0.257 96 G C 1.176 176.115 174.900 0.065 0.000 0.983 96 G CA 0.586 45.722 45.100 0.060 0.000 0.676 96 G HN 2.270 nan 8.290 nan 0.000 0.528 97 G N -1.272 107.585 108.800 0.095 0.000 2.196 97 G HA2 -0.152 3.810 3.960 0.003 0.000 0.268 97 G HA3 -0.152 3.810 3.960 0.003 0.000 0.268 97 G C 0.135 175.105 174.900 0.118 0.000 0.975 97 G CA 1.347 46.510 45.100 0.105 0.000 0.648 97 G HN 1.466 nan 8.290 nan 0.000 0.538 98 D N -1.125 119.328 120.400 0.087 0.000 2.626 98 D HA 0.807 5.449 4.640 0.003 0.000 0.278 98 D C -0.567 175.613 176.300 -0.200 0.000 1.211 98 D CA 0.525 54.500 54.000 -0.043 0.000 0.903 98 D CB 1.522 42.297 40.800 -0.042 0.000 1.408 98 D HN 1.099 nan 8.370 nan 0.000 0.454 99 A N 0.896 123.474 122.820 -0.403 0.000 2.541 99 A HA 0.452 4.774 4.320 0.003 0.000 0.285 99 A C -1.481 175.890 177.584 -0.354 0.000 1.058 99 A CA -0.581 51.160 52.037 -0.493 0.000 0.886 99 A CB 0.747 19.075 19.000 -1.120 0.000 1.411 99 A HN 0.272 nan 8.150 nan 0.000 0.403 100 V N 4.642 124.445 119.914 -0.185 0.000 2.276 100 V HA 0.194 4.316 4.120 0.003 0.000 0.249 100 V C 0.304 176.344 176.094 -0.090 0.000 1.160 100 V CA -0.057 62.174 62.300 -0.115 0.000 1.042 100 V CB -0.030 31.758 31.823 -0.058 0.000 1.224 100 V HN 0.814 nan 8.190 nan 0.000 0.496 101 M N 4.190 123.724 119.600 -0.110 0.000 2.200 101 M HA 0.439 4.921 4.480 0.003 0.000 0.355 101 M C 0.159 176.451 176.300 -0.014 0.000 1.283 101 M CA 0.455 55.721 55.300 -0.058 0.000 1.124 101 M CB 0.546 33.103 32.600 -0.072 0.000 1.625 101 M HN 0.571 nan 8.290 nan 0.000 0.463 102 E N 1.692 121.891 120.200 -0.001 0.000 2.288 102 E HA 0.430 4.781 4.350 0.003 0.000 0.268 102 E C -0.800 175.805 176.600 0.009 0.000 0.885 102 E CA -1.002 55.402 56.400 0.006 0.000 0.767 102 E CB 2.597 32.299 29.700 0.003 0.000 1.220 102 E HN 0.506 nan 8.360 nan 0.000 0.427 103 R N 0.313 120.819 120.500 0.010 0.000 2.585 103 R HA 0.068 4.409 4.340 0.003 0.000 0.275 103 R C 1.055 177.358 176.300 0.006 0.000 1.018 103 R CA 1.791 57.897 56.100 0.010 0.000 1.072 103 R CB -0.008 30.296 30.300 0.008 0.000 0.953 103 R HN 0.887 nan 8.270 nan 0.000 0.419 104 G N 2.181 110.984 108.800 0.005 0.000 2.377 104 G HA2 -0.404 3.558 3.960 0.003 0.000 0.250 104 G HA3 -0.404 3.558 3.960 0.003 0.000 0.250 104 G C 0.324 175.221 174.900 -0.006 0.000 1.039 104 G CA 0.295 45.395 45.100 -0.000 0.000 0.625 104 G HN 0.988 nan 8.290 nan 0.000 0.526 105 A N 0.040 122.858 122.820 -0.003 0.000 2.536 105 A HA 0.519 4.841 4.320 0.003 0.000 0.234 105 A C 0.731 178.299 177.584 -0.027 0.000 1.076 105 A CA 1.727 53.761 52.037 -0.005 0.000 0.769 105 A CB 0.139 19.142 19.000 0.006 0.000 1.020 105 A HN 0.931 nan 8.150 nan 0.000 0.508 106 T N 0.545 115.077 114.554 -0.036 0.000 2.859 106 T HA 0.557 4.909 4.350 0.003 0.000 0.281 106 T C -0.093 174.531 174.700 -0.126 0.000 1.005 106 T CA 0.259 62.293 62.100 -0.109 0.000 1.025 106 T CB 0.546 69.346 68.868 -0.113 0.000 0.977 106 T HN 1.368 nan 8.240 nan 0.000 0.458 107 C N 2.027 121.167 119.300 -0.266 0.000 3.291 107 C HA 0.853 5.315 4.460 0.003 0.000 0.316 107 C C -2.003 172.676 174.990 -0.518 0.000 1.391 107 C CA -1.191 57.707 59.018 -0.201 0.000 1.394 107 C CB 0.233 27.987 27.740 0.022 0.000 1.744 107 C HN 0.823 nan 8.230 nan 0.000 0.461 108 Y N 0.861 121.079 120.300 -0.138 0.000 2.361 108 Y HA 0.607 5.159 4.550 0.003 0.000 0.337 108 Y C 0.267 175.915 175.900 -0.420 0.000 0.965 108 Y CA -0.716 57.251 58.100 -0.222 0.000 1.091 108 Y CB 2.128 40.477 38.460 -0.185 0.000 1.182 108 Y HN 0.823 nan 8.280 nan 0.000 0.450 109 V N 0.306 120.019 119.914 -0.336 0.000 2.417 109 V HA 0.830 4.952 4.120 0.003 0.000 0.291 109 V C -0.415 175.521 176.094 -0.262 0.000 1.024 109 V CA -0.363 61.630 62.300 -0.512 0.000 0.861 109 V CB 1.371 32.892 31.823 -0.503 0.000 0.985 109 V HN 0.774 nan 8.190 nan 0.000 0.436 110 T N 2.369 116.787 114.554 -0.226 0.000 2.893 110 T HA 0.550 4.902 4.350 0.003 0.000 0.291 110 T C 0.826 175.520 174.700 -0.010 0.000 1.028 110 T CA 0.333 62.368 62.100 -0.107 0.000 0.995 110 T CB 1.890 70.658 68.868 -0.167 0.000 1.051 110 T HN 1.139 nan 8.240 nan 0.000 0.470 111 T N 0.092 114.657 114.554 0.019 0.000 3.122 111 T HA 0.197 4.549 4.350 0.003 0.000 0.250 111 T C 0.424 175.305 174.700 0.303 0.000 1.067 111 T CA -0.371 61.783 62.100 0.090 0.000 0.966 111 T CB -0.137 68.727 68.868 -0.007 0.000 1.002 111 T HN 0.520 nan 8.240 nan 0.000 0.542 112 D N 3.731 124.292 120.400 0.268 0.000 2.389 112 D HA 0.079 4.721 4.640 0.003 0.000 0.263 112 D C -1.112 175.360 176.300 0.286 0.000 1.255 112 D CA -1.990 52.171 54.000 0.269 0.000 0.914 112 D CB 1.638 42.598 40.800 0.266 0.000 1.116 112 D HN 0.121 nan 8.370 nan 0.000 0.502 113 P HA -0.114 nan 4.420 nan 0.000 0.222 113 P C 1.115 178.283 177.300 -0.219 0.000 1.147 113 P CA 0.672 63.673 63.100 -0.164 0.000 0.790 113 P CB 0.089 31.759 31.700 -0.049 0.000 0.780 114 A N -0.407 122.372 122.820 -0.067 0.000 2.054 114 A HA -0.193 4.129 4.320 0.003 0.000 0.223 114 A C 1.650 179.028 177.584 -0.344 0.000 1.169 114 A CA 1.541 53.467 52.037 -0.186 0.000 0.655 114 A CB -1.835 17.059 19.000 -0.177 0.000 0.812 114 A HN 0.215 nan 8.150 nan 0.000 0.462 115 F N -1.157 118.703 119.950 -0.149 0.000 2.693 115 F HA 0.361 4.890 4.527 0.003 0.000 0.303 115 F C 2.169 177.875 175.800 -0.157 0.000 1.097 115 F CA 0.200 58.151 58.000 -0.082 0.000 1.330 115 F CB 0.074 39.104 39.000 0.050 0.000 1.067 115 F HN 0.228 nan 8.300 nan 0.000 0.565 116 A N 0.451 123.086 122.820 -0.308 0.000 2.019 116 A HA -0.196 4.126 4.320 0.003 0.000 0.219 116 A C 1.640 179.146 177.584 -0.130 0.000 1.164 116 A CA 2.037 53.845 52.037 -0.383 0.000 0.644 116 A CB -0.514 18.125 19.000 -0.601 0.000 0.805 116 A HN 0.412 nan 8.150 nan 0.000 0.449 117 D N -1.194 119.137 120.400 -0.115 0.000 2.398 117 D HA 0.049 4.691 4.640 0.003 0.000 0.210 117 D C 0.537 176.819 176.300 -0.030 0.000 1.094 117 D CA 0.319 54.277 54.000 -0.070 0.000 0.839 117 D CB -0.094 40.660 40.800 -0.076 0.000 0.963 117 D HN 0.576 nan 8.370 nan 0.000 0.506 118 K N 0.024 120.428 120.400 0.007 0.000 3.394 118 K HA 0.486 4.808 4.320 0.003 0.000 0.175 118 K C 0.070 176.811 176.600 0.234 0.000 1.047 118 K CA -0.778 55.550 56.287 0.069 0.000 0.814 118 K CB 0.668 33.152 32.500 -0.028 0.000 0.803 118 K HN -0.011 nan 8.250 nan 0.000 0.522 119 G N 0.711 109.660 108.800 0.248 0.000 2.522 119 G HA2 0.658 4.619 3.960 0.003 0.000 0.304 119 G HA3 0.658 4.619 3.960 0.003 0.000 0.304 119 G C -0.476 174.707 174.900 0.472 0.000 1.210 119 G CA -0.281 45.069 45.100 0.417 0.000 0.960 119 G HN 0.405 nan 8.290 nan 0.000 0.497 120 T N -3.498 111.379 114.554 0.539 0.000 2.711 120 T HA 0.351 4.703 4.350 0.003 0.000 0.302 120 T C 1.016 175.928 174.700 0.353 0.000 1.373 120 T CA -0.219 62.105 62.100 0.375 0.000 1.000 120 T CB 1.487 70.502 68.868 0.245 0.000 1.483 120 T HN 0.631 nan 8.240 nan 0.000 0.499 121 K N 0.249 120.743 120.400 0.157 0.000 2.286 121 K HA -0.152 4.169 4.320 0.003 0.000 0.203 121 K C 0.944 177.682 176.600 0.231 0.000 1.045 121 K CA 1.953 58.317 56.287 0.129 0.000 0.935 121 K CB -0.362 32.156 32.500 0.030 0.000 0.737 121 K HN 0.481 nan 8.250 nan 0.000 0.460 122 D N 0.833 121.373 120.400 0.234 0.000 2.149 122 D HA -0.035 4.607 4.640 0.003 0.000 0.206 122 D C 0.217 176.676 176.300 0.264 0.000 0.967 122 D CA 1.098 55.234 54.000 0.227 0.000 0.848 122 D CB 0.239 41.150 40.800 0.185 0.000 0.998 122 D HN 0.248 nan 8.370 nan 0.000 0.474 123 K N -0.167 120.392 120.400 0.266 0.000 2.565 123 K HA 0.340 4.662 4.320 0.003 0.000 0.251 123 K C -1.667 175.087 176.600 0.256 0.000 0.956 123 K CA -0.582 55.785 56.287 0.134 0.000 0.809 123 K CB 1.216 33.681 32.500 -0.057 0.000 1.267 123 K HN -0.059 nan 8.250 nan 0.000 0.438 124 F N 0.893 120.927 119.950 0.139 0.000 2.692 124 F HA 0.550 5.079 4.527 0.003 0.000 0.320 124 F C -1.730 174.165 175.800 0.158 0.000 1.123 124 F CA -1.350 56.761 58.000 0.185 0.000 0.961 124 F CB 0.676 39.856 39.000 0.300 0.000 1.383 124 F HN 0.388 nan 8.300 nan 0.000 0.483 125 Y N 2.173 122.634 120.300 0.268 0.000 2.323 125 Y HA 0.719 5.271 4.550 0.003 0.000 0.331 125 Y C -1.060 174.963 175.900 0.205 0.000 1.092 125 Y CA -1.433 56.755 58.100 0.147 0.000 1.150 125 Y CB 1.067 39.615 38.460 0.145 0.000 1.200 125 Y HN 0.601 nan 8.280 nan 0.000 0.472 126 I N 6.063 126.386 120.570 -0.412 0.000 2.389 126 I HA 0.164 4.335 4.170 0.003 0.000 0.288 126 I C -0.119 175.514 176.117 -0.806 0.000 0.999 126 I CA -0.696 60.374 61.300 -0.383 0.000 1.129 126 I CB 1.590 39.527 38.000 -0.105 0.000 1.288 126 I HN 0.709 nan 8.210 nan 0.000 0.444 127 D N 5.087 125.107 120.400 -0.632 0.000 2.358 127 D HA -0.196 4.446 4.640 0.003 0.000 0.241 127 D C 0.008 176.283 176.300 -0.041 0.000 1.094 127 D CA 0.256 54.005 54.000 -0.419 0.000 0.907 127 D CB -0.152 40.651 40.800 0.005 0.000 0.893 127 D HN 0.305 nan 8.370 nan 0.000 0.528 128 Y N 1.838 122.040 120.300 -0.163 0.000 2.504 128 Y HA 0.244 4.796 4.550 0.003 0.000 0.339 128 Y C 0.980 176.858 175.900 -0.036 0.000 0.974 128 Y CA -1.143 56.924 58.100 -0.055 0.000 1.232 128 Y CB 0.915 39.359 38.460 -0.027 0.000 1.108 128 Y HN -0.207 nan 8.280 nan 0.000 0.509 129 Q N 3.046 122.797 119.800 -0.081 0.000 2.291 129 Q HA -0.153 4.189 4.340 0.003 0.000 0.206 129 Q C 0.664 176.480 176.000 -0.306 0.000 0.976 129 Q CA 1.034 56.755 55.803 -0.136 0.000 0.875 129 Q CB 0.074 28.805 28.738 -0.013 0.000 0.927 129 Q HN 0.680 nan 8.270 nan 0.000 0.450 130 N N 0.531 118.833 118.700 -0.664 0.000 2.383 130 N HA -0.021 4.721 4.740 0.003 0.000 0.192 130 N C 1.431 176.500 175.510 -0.734 0.000 1.141 130 N CA -0.063 52.587 53.050 -0.667 0.000 0.851 130 N CB 0.014 38.177 38.487 -0.541 0.000 0.976 130 N HN 0.117 nan 8.380 nan 0.000 0.465 131 L N 0.699 121.488 121.223 -0.722 0.000 2.010 131 L HA -0.268 4.074 4.340 0.003 0.000 0.219 131 L C 1.979 178.785 176.870 -0.108 0.000 1.077 131 L CA 1.789 56.455 54.840 -0.291 0.000 0.773 131 L CB -0.873 41.110 42.059 -0.128 0.000 0.892 131 L HN 0.068 nan 8.230 nan 0.000 0.436 132 S N -0.947 114.712 115.700 -0.068 0.000 2.383 132 S HA -0.169 4.303 4.470 0.003 0.000 0.227 132 S C 1.778 176.443 174.600 0.108 0.000 1.026 132 S CA 1.424 59.677 58.200 0.089 0.000 0.981 132 S CB -0.244 63.023 63.200 0.112 0.000 0.818 132 S HN 0.488 nan 8.310 nan 0.000 0.472 133 K N 0.728 121.119 120.400 -0.015 0.000 2.097 133 K HA 0.008 4.330 4.320 0.003 0.000 0.205 133 K C 1.835 178.450 176.600 0.024 0.000 1.050 133 K CA 1.064 57.341 56.287 -0.016 0.000 0.938 133 K CB -0.206 32.264 32.500 -0.049 0.000 0.718 133 K HN 0.180 nan 8.250 nan 0.000 0.442 134 V N 1.044 120.973 119.914 0.025 0.000 2.725 134 V HA -0.027 4.095 4.120 0.003 0.000 0.247 134 V C 1.049 177.193 176.094 0.084 0.000 1.058 134 V CA 0.530 62.876 62.300 0.077 0.000 1.080 134 V CB 0.305 32.219 31.823 0.152 0.000 0.713 134 V HN -0.018 nan 8.190 nan 0.000 0.465 135 V N 0.637 120.595 119.914 0.074 0.000 2.904 135 V HA 0.434 4.556 4.120 0.003 0.000 0.305 135 V C 0.123 176.243 176.094 0.044 0.000 1.067 135 V CA -0.437 61.890 62.300 0.045 0.000 1.044 135 V CB 1.448 33.276 31.823 0.007 0.000 1.050 135 V HN 0.422 nan 8.190 nan 0.000 0.475 136 R N 1.996 122.493 120.500 -0.004 0.000 2.799 136 R HA 0.452 4.794 4.340 0.003 0.000 0.270 136 R C -2.951 173.299 176.300 -0.083 0.000 1.010 136 R CA -2.055 54.041 56.100 -0.007 0.000 0.916 136 R CB 1.604 31.918 30.300 0.024 0.000 1.228 136 R HN 0.373 nan 8.270 nan 0.000 0.469 137 P HA -0.018 nan 4.420 nan 0.000 0.262 137 P C 0.588 177.816 177.300 -0.120 0.000 1.182 137 P CA 1.207 64.236 63.100 -0.119 0.000 0.761 137 P CB 0.563 32.217 31.700 -0.077 0.000 0.795 138 G N 2.380 111.068 108.800 -0.187 0.000 2.345 138 G HA2 -0.224 3.737 3.960 0.003 0.000 0.218 138 G HA3 -0.224 3.737 3.960 0.003 0.000 0.218 138 G C 0.521 175.182 174.900 -0.398 0.000 1.058 138 G CA -0.410 44.546 45.100 -0.241 0.000 0.632 138 G HN 0.528 nan 8.290 nan 0.000 0.508 139 N N 0.599 119.154 118.700 -0.242 0.000 2.381 139 N HA 0.463 5.205 4.740 0.003 0.000 0.241 139 N C -0.299 175.047 175.510 -0.273 0.000 1.279 139 N CA 0.448 53.404 53.050 -0.157 0.000 0.896 139 N CB 0.067 38.519 38.487 -0.058 0.000 1.118 139 N HN 0.423 nan 8.380 nan 0.000 0.438 140 Y N -0.016 120.295 120.300 0.019 0.000 2.528 140 Y HA 0.592 5.144 4.550 0.003 0.000 0.335 140 Y C 0.258 176.202 175.900 0.073 0.000 1.093 140 Y CA -0.722 57.434 58.100 0.092 0.000 1.134 140 Y CB 1.440 40.037 38.460 0.229 0.000 1.253 140 Y HN 0.228 nan 8.280 nan 0.000 0.478 141 I N 2.302 123.054 120.570 0.303 0.000 2.478 141 I HA 0.242 4.413 4.170 0.003 0.000 0.287 141 I C -1.409 174.949 176.117 0.402 0.000 1.042 141 I CA -0.860 60.575 61.300 0.223 0.000 1.067 141 I CB 1.159 39.243 38.000 0.140 0.000 1.233 141 I HN 0.427 nan 8.210 nan 0.000 0.431 142 Y N 6.387 126.754 120.300 0.112 0.000 2.352 142 Y HA 0.637 5.189 4.550 0.003 0.000 0.326 142 Y C 0.271 176.221 175.900 0.084 0.000 1.166 142 Y CA -1.352 56.803 58.100 0.092 0.000 1.182 142 Y CB 1.138 39.641 38.460 0.071 0.000 1.216 142 Y HN 0.264 nan 8.280 nan 0.000 0.474 143 I N 1.373 122.079 120.570 0.227 0.000 2.802 143 I HA 0.162 4.334 4.170 0.003 0.000 0.298 143 I C -0.922 175.246 176.117 0.086 0.000 1.176 143 I CA -1.105 60.281 61.300 0.143 0.000 1.025 143 I CB 2.207 40.283 38.000 0.126 0.000 1.243 143 I HN 0.497 nan 8.210 nan 0.000 0.424 144 D N 4.454 124.893 120.400 0.066 0.000 3.133 144 D HA -0.175 4.467 4.640 0.003 0.000 0.239 144 D C -0.029 176.328 176.300 0.096 0.000 1.136 144 D CA 1.169 55.206 54.000 0.061 0.000 0.898 144 D CB -0.506 40.296 40.800 0.003 0.000 0.959 144 D HN 0.772 nan 8.370 nan 0.000 0.415 145 D N -0.461 119.995 120.400 0.093 0.000 3.077 145 D HA -0.185 4.456 4.640 0.003 0.000 0.217 145 D C 1.216 177.578 176.300 0.104 0.000 1.162 145 D CA 2.287 56.342 54.000 0.091 0.000 0.943 145 D CB -1.540 39.306 40.800 0.076 0.000 1.122 145 D HN 1.257 nan 8.370 nan 0.000 0.413 146 G N -0.539 108.338 108.800 0.130 0.000 2.143 146 G HA2 -0.389 3.572 3.960 0.003 0.000 0.249 146 G HA3 -0.389 3.572 3.960 0.003 0.000 0.249 146 G C 1.149 175.980 174.900 -0.115 0.000 0.981 146 G CA 0.538 45.667 45.100 0.049 0.000 0.665 146 G HN 0.513 nan 8.290 nan 0.000 0.528 147 I N -0.530 120.048 120.570 0.013 0.000 2.133 147 I HA 0.045 4.216 4.170 0.003 0.000 0.238 147 I C 1.556 177.704 176.117 0.052 0.000 1.074 147 I CA 0.715 62.044 61.300 0.049 0.000 1.342 147 I CB -0.154 37.955 38.000 0.181 0.000 1.053 147 I HN 0.251 nan 8.210 nan 0.000 0.404 148 L N 2.605 123.888 121.223 0.099 0.000 2.325 148 L HA 0.305 4.647 4.340 0.003 0.000 0.284 148 L C -0.422 176.452 176.870 0.007 0.000 1.089 148 L CA 0.398 55.265 54.840 0.045 0.000 0.836 148 L CB -0.150 41.884 42.059 -0.042 0.000 1.184 148 L HN 0.017 nan 8.230 nan 0.000 0.444 149 I N 6.703 127.258 120.570 -0.023 0.000 2.312 149 I HA 0.277 4.448 4.170 0.003 0.000 0.290 149 I C -0.462 175.735 176.117 0.133 0.000 1.008 149 I CA -0.370 60.940 61.300 0.017 0.000 1.226 149 I CB 0.810 38.740 38.000 -0.117 0.000 1.371 149 I HN 0.468 nan 8.210 nan 0.000 0.468 150 L N 6.307 127.644 121.223 0.190 0.000 2.322 150 L HA 0.488 4.830 4.340 0.003 0.000 0.279 150 L C -0.059 176.889 176.870 0.130 0.000 1.036 150 L CA -0.570 54.348 54.840 0.130 0.000 0.807 150 L CB 1.313 43.433 42.059 0.102 0.000 1.226 150 L HN 0.586 nan 8.230 nan 0.000 0.433 151 Q N 1.393 121.205 119.800 0.020 0.000 2.245 151 Q HA 0.430 4.772 4.340 0.003 0.000 0.256 151 Q C -1.236 174.660 176.000 -0.173 0.000 0.942 151 Q CA -0.725 54.983 55.803 -0.158 0.000 0.896 151 Q CB 2.407 30.978 28.738 -0.278 0.000 1.272 151 Q HN 0.444 nan 8.270 nan 0.000 0.442 152 V N 4.960 124.741 119.914 -0.221 0.000 2.408 152 V HA 0.024 4.145 4.120 0.003 0.000 0.267 152 V C 0.621 176.594 176.094 -0.202 0.000 1.047 152 V CA -0.089 62.090 62.300 -0.201 0.000 0.937 152 V CB 1.252 32.960 31.823 -0.192 0.000 0.999 152 V HN 0.836 nan 8.190 nan 0.000 0.472 153 Q N 2.950 122.640 119.800 -0.184 0.000 2.287 153 Q HA 0.197 4.538 4.340 0.003 0.000 0.201 153 Q C 0.638 176.557 176.000 -0.136 0.000 0.946 153 Q CA 0.699 56.415 55.803 -0.145 0.000 0.868 153 Q CB 0.566 29.230 28.738 -0.124 0.000 0.967 153 Q HN 0.859 nan 8.270 nan 0.000 0.516 154 S N -0.928 114.671 115.700 -0.167 0.000 2.587 154 S HA 0.398 4.870 4.470 0.003 0.000 0.269 154 S C -1.258 173.219 174.600 -0.205 0.000 1.154 154 S CA -0.943 57.174 58.200 -0.138 0.000 0.824 154 S CB 0.654 63.833 63.200 -0.036 0.000 1.118 154 S HN 0.221 nan 8.310 nan 0.000 0.462 155 H N 1.219 120.280 119.070 -0.015 0.000 3.067 155 H HA 0.313 4.870 4.556 0.003 0.000 0.265 155 H C 1.190 176.527 175.328 0.014 0.000 1.234 155 H CA -0.049 55.995 56.048 -0.008 0.000 1.452 155 H CB 0.887 30.640 29.762 -0.016 0.000 1.527 155 H HN 0.859 nan 8.280 nan 0.000 0.486 156 E N 2.685 122.955 120.200 0.118 0.000 2.070 156 E HA -0.186 4.166 4.350 0.003 0.000 0.197 156 E C 0.069 176.707 176.600 0.065 0.000 1.004 156 E CA 2.062 58.529 56.400 0.112 0.000 0.805 156 E CB 0.302 30.102 29.700 0.167 0.000 0.744 156 E HN 0.880 nan 8.360 nan 0.000 0.451 157 D N -3.003 117.436 120.400 0.065 0.000 2.752 157 D HA 0.161 4.803 4.640 0.003 0.000 0.313 157 D C 0.101 176.430 176.300 0.047 0.000 1.225 157 D CA -0.614 53.408 54.000 0.037 0.000 0.976 157 D CB -0.089 40.713 40.800 0.003 0.000 1.443 157 D HN -0.057 nan 8.370 nan 0.000 0.515 158 E N -1.117 119.087 120.200 0.007 0.000 2.463 158 E HA -0.148 4.203 4.350 0.003 0.000 0.201 158 E C 0.592 177.196 176.600 0.007 0.000 1.045 158 E CA 0.991 57.381 56.400 -0.016 0.000 0.872 158 E CB 0.058 29.736 29.700 -0.037 0.000 0.797 158 E HN 0.363 nan 8.360 nan 0.000 0.538 159 Q N -0.918 118.894 119.800 0.020 0.000 2.127 159 Q HA 0.120 4.462 4.340 0.003 0.000 0.222 159 Q C -0.705 175.297 176.000 0.003 0.000 0.794 159 Q CA 0.083 55.894 55.803 0.013 0.000 1.010 159 Q CB 1.841 30.592 28.738 0.020 0.000 1.170 159 Q HN -0.066 nan 8.270 nan 0.000 0.479 160 T N 0.647 115.212 114.554 0.019 0.000 2.921 160 T HA 0.542 4.894 4.350 0.003 0.000 0.297 160 T C -0.954 173.761 174.700 0.025 0.000 1.013 160 T CA -0.490 61.608 62.100 -0.005 0.000 0.990 160 T CB 1.522 70.374 68.868 -0.028 0.000 1.023 160 T HN 0.020 nan 8.240 nan 0.000 0.447 161 L N 2.236 123.439 121.223 -0.034 0.000 2.322 161 L HA 0.530 4.872 4.340 0.003 0.000 0.281 161 L C 0.411 177.210 176.870 -0.117 0.000 1.014 161 L CA -0.858 53.920 54.840 -0.103 0.000 0.815 161 L CB 1.775 43.729 42.059 -0.175 0.000 1.247 161 L HN 0.623 nan 8.230 nan 0.000 0.421 162 E N 2.483 122.597 120.200 -0.143 0.000 2.229 162 E HA 0.306 4.658 4.350 0.003 0.000 0.283 162 E C -1.498 174.900 176.600 -0.337 0.000 1.030 162 E CA -0.474 55.702 56.400 -0.373 0.000 0.836 162 E CB 1.130 30.710 29.700 -0.199 0.000 1.068 162 E HN 0.596 nan 8.360 nan 0.000 0.401 163 C N 3.513 122.576 119.300 -0.396 0.000 2.507 163 C HA 0.398 4.860 4.460 0.003 0.000 0.319 163 C C 0.087 174.955 174.990 -0.203 0.000 1.208 163 C CA -0.683 58.190 59.018 -0.242 0.000 1.619 163 C CB 1.498 29.131 27.740 -0.178 0.000 2.230 163 C HN 0.715 nan 8.230 nan 0.000 0.492 164 T N 2.105 116.578 114.554 -0.134 0.000 2.907 164 T HA 0.268 4.619 4.350 0.003 0.000 0.298 164 T C 0.095 174.773 174.700 -0.037 0.000 1.017 164 T CA -0.157 61.894 62.100 -0.081 0.000 1.118 164 T CB 0.646 69.479 68.868 -0.058 0.000 0.948 164 T HN 0.461 nan 8.240 nan 0.000 0.531 165 V N 4.502 124.406 119.914 -0.017 0.000 2.372 165 V HA 0.113 4.234 4.120 0.003 0.000 0.261 165 V C 1.836 177.944 176.094 0.024 0.000 1.055 165 V CA -0.035 62.274 62.300 0.015 0.000 0.930 165 V CB 0.408 32.241 31.823 0.016 0.000 1.031 165 V HN 1.194 nan 8.190 nan 0.000 0.479 166 T N 1.126 115.709 114.554 0.047 0.000 3.085 166 T HA 0.028 4.380 4.350 0.003 0.000 0.263 166 T C 0.609 175.329 174.700 0.034 0.000 1.127 166 T CA 0.513 62.646 62.100 0.055 0.000 1.103 166 T CB -0.216 68.718 68.868 0.110 0.000 0.921 166 T HN 0.747 nan 8.240 nan 0.000 0.510 167 N N -0.451 118.266 118.700 0.028 0.000 3.043 167 N HA 0.160 4.902 4.740 0.003 0.000 0.243 167 N C -1.835 173.694 175.510 0.031 0.000 1.347 167 N CA -0.632 52.429 53.050 0.018 0.000 0.896 167 N CB 1.326 39.815 38.487 0.003 0.000 1.501 167 N HN 0.040 nan 8.380 nan 0.000 0.504 168 S N -0.020 115.698 115.700 0.030 0.000 2.632 168 S HA 0.553 5.025 4.470 0.003 0.000 0.271 168 S C -0.584 174.086 174.600 0.117 0.000 1.260 168 S CA -0.120 58.108 58.200 0.046 0.000 1.010 168 S CB 0.209 63.423 63.200 0.023 0.000 0.965 168 S HN 0.835 nan 8.310 nan 0.000 0.534 169 H N -0.414 118.629 119.070 -0.045 0.000 2.938 169 H HA 0.264 4.821 4.556 0.003 0.000 0.273 169 H C -1.475 173.807 175.328 -0.077 0.000 1.380 169 H CA -0.470 55.546 56.048 -0.054 0.000 1.314 169 H CB 0.270 30.002 29.762 -0.050 0.000 1.880 169 H HN 0.553 nan 8.280 nan 0.000 0.489 170 T N 4.337 119.082 114.554 0.319 0.000 2.867 170 T HA 0.604 4.956 4.350 0.003 0.000 0.282 170 T C 0.223 174.742 174.700 -0.301 0.000 1.000 170 T CA -0.545 61.536 62.100 -0.032 0.000 1.042 170 T CB 0.247 69.130 68.868 0.026 0.000 0.973 170 T HN 0.470 nan 8.240 nan 0.000 0.465 171 I N 0.066 120.386 120.570 -0.417 0.000 2.468 171 I HA 0.597 4.769 4.170 0.003 0.000 0.285 171 I C 0.305 176.234 176.117 -0.313 0.000 1.039 171 I CA -0.923 60.125 61.300 -0.420 0.000 1.074 171 I CB 1.807 39.520 38.000 -0.478 0.000 1.228 171 I HN 0.592 nan 8.210 nan 0.000 0.436 172 S N 3.238 118.875 115.700 -0.104 0.000 2.626 172 S HA 0.184 4.656 4.470 0.003 0.000 0.257 172 S C -0.008 174.712 174.600 0.200 0.000 1.288 172 S CA -0.456 57.759 58.200 0.025 0.000 0.980 172 S CB 0.355 63.577 63.200 0.037 0.000 0.975 172 S HN 0.675 nan 8.310 nan 0.000 0.577 173 D N 0.994 121.533 120.400 0.232 0.000 2.571 173 D HA 0.093 4.734 4.640 0.003 0.000 0.231 173 D C 0.318 176.677 176.300 0.098 0.000 1.133 173 D CA 0.928 55.036 54.000 0.180 0.000 0.862 173 D CB -0.150 40.704 40.800 0.090 0.000 1.179 173 D HN 0.554 nan 8.370 nan 0.000 0.474 174 R N 0.118 120.635 120.500 0.027 0.000 3.333 174 R HA -0.246 4.095 4.340 0.003 0.000 0.256 174 R C -0.186 176.142 176.300 0.046 0.000 1.010 174 R CA 0.264 56.376 56.100 0.020 0.000 0.680 174 R CB -1.100 29.213 30.300 0.021 0.000 1.102 174 R HN 0.276 nan 8.270 nan 0.000 0.440 175 R N 0.206 120.746 120.500 0.067 0.000 2.637 175 R HA 0.406 4.748 4.340 0.003 0.000 0.269 175 R C 0.958 177.288 176.300 0.050 0.000 1.089 175 R CA 0.686 56.821 56.100 0.058 0.000 1.177 175 R CB 0.591 30.924 30.300 0.054 0.000 1.091 175 R HN 0.336 nan 8.270 nan 0.000 0.540 176 G N -0.284 108.540 108.800 0.040 0.000 2.412 176 G HA2 0.498 4.460 3.960 0.003 0.000 0.318 176 G HA3 0.498 4.460 3.960 0.003 0.000 0.318 176 G C -1.072 173.853 174.900 0.043 0.000 1.146 176 G CA -0.348 44.763 45.100 0.019 0.000 0.882 176 G HN 0.489 nan 8.290 nan 0.000 0.501 177 V N -0.130 119.802 119.914 0.030 0.000 2.960 177 V HA 0.738 4.860 4.120 0.003 0.000 0.315 177 V C -0.676 175.438 176.094 0.033 0.000 1.087 177 V CA -1.279 61.063 62.300 0.070 0.000 0.982 177 V CB 2.096 33.982 31.823 0.104 0.000 1.039 177 V HN 0.752 nan 8.190 nan 0.000 0.437 178 N N 2.346 121.086 118.700 0.067 0.000 2.469 178 N HA 0.672 5.414 4.740 0.003 0.000 0.286 178 N C -1.914 173.578 175.510 -0.030 0.000 1.275 178 N CA -0.510 52.547 53.050 0.012 0.000 0.790 178 N CB 2.134 40.621 38.487 -0.000 0.000 1.446 178 N HN 0.517 nan 8.380 nan 0.000 0.501 179 L N 2.082 123.284 121.223 -0.036 0.000 2.480 179 L HA 0.336 4.678 4.340 0.003 0.000 0.253 179 L C -1.849 174.983 176.870 -0.063 0.000 1.324 179 L CA -1.538 53.286 54.840 -0.028 0.000 0.916 179 L CB 1.080 43.188 42.059 0.083 0.000 1.160 179 L HN 0.353 nan 8.230 nan 0.000 0.503 180 P HA -0.047 nan 4.420 nan 0.000 0.220 180 P C 1.279 178.390 177.300 -0.314 0.000 1.148 180 P CA 0.928 63.867 63.100 -0.267 0.000 0.803 180 P CB 0.484 31.941 31.700 -0.404 0.000 0.782 181 G N -1.890 106.804 108.800 -0.176 0.000 3.141 181 G HA2 0.082 4.044 3.960 0.003 0.000 0.218 181 G HA3 0.082 4.044 3.960 0.003 0.000 0.218 181 G C -0.144 174.713 174.900 -0.070 0.000 1.170 181 G CA 0.038 45.048 45.100 -0.150 0.000 0.769 181 G HN 0.272 nan 8.290 nan 0.000 0.546 182 C N 1.151 120.470 119.300 0.032 0.000 2.408 182 C HA 0.374 4.836 4.460 0.003 0.000 0.321 182 C C -0.844 174.314 174.990 0.279 0.000 1.245 182 C CA -1.376 57.734 59.018 0.153 0.000 1.523 182 C CB 1.523 29.341 27.740 0.131 0.000 2.178 182 C HN 0.312 nan 8.230 nan 0.000 0.488 183 D N 2.914 123.433 120.400 0.199 0.000 2.383 183 D HA 0.154 4.796 4.640 0.003 0.000 0.245 183 D C 0.197 176.557 176.300 0.100 0.000 1.263 183 D CA 0.314 54.379 54.000 0.109 0.000 0.936 183 D CB 0.591 41.435 40.800 0.073 0.000 1.053 183 D HN 0.240 nan 8.370 nan 0.000 0.507 184 V N 2.958 122.910 119.914 0.063 0.000 2.572 184 V HA 0.017 4.139 4.120 0.003 0.000 0.291 184 V C 0.993 177.103 176.094 0.027 0.000 1.039 184 V CA -0.072 62.264 62.300 0.060 0.000 1.055 184 V CB 1.172 33.005 31.823 0.017 0.000 0.969 184 V HN 0.471 nan 8.190 nan 0.000 0.482 185 D N 3.364 123.850 120.400 0.143 0.000 2.593 185 D HA 0.180 4.822 4.640 0.003 0.000 0.241 185 D C 0.155 176.529 176.300 0.123 0.000 1.257 185 D CA -0.443 53.624 54.000 0.112 0.000 0.828 185 D CB -0.103 40.774 40.800 0.129 0.000 1.049 185 D HN 0.354 nan 8.370 nan 0.000 0.490 186 L N 1.019 122.278 121.223 0.060 0.000 2.483 186 L HA 0.184 4.526 4.340 0.003 0.000 0.277 186 L C -1.451 175.456 176.870 0.061 0.000 1.248 186 L CA -0.973 53.907 54.840 0.066 0.000 0.825 186 L CB -0.058 42.009 42.059 0.013 0.000 1.096 186 L HN 0.048 nan 8.230 nan 0.000 0.512 187 P HA 0.038 nan 4.420 nan 0.000 0.272 187 P C -0.253 177.076 177.300 0.049 0.000 1.230 187 P CA -0.271 62.860 63.100 0.053 0.000 0.788 187 P CB 0.968 32.702 31.700 0.058 0.000 0.949 188 A N 2.789 125.626 122.820 0.029 0.000 1.858 188 A HA 0.002 4.324 4.320 0.003 0.000 0.216 188 A C 1.121 178.733 177.584 0.046 0.000 1.190 188 A CA 2.136 54.188 52.037 0.024 0.000 0.617 188 A CB -1.087 17.917 19.000 0.007 0.000 0.827 188 A HN 0.569 nan 8.150 nan 0.000 0.443 189 V N -1.833 118.105 119.914 0.041 0.000 2.656 189 V HA 0.687 4.809 4.120 0.003 0.000 0.307 189 V C -0.159 175.962 176.094 0.046 0.000 1.051 189 V CA -0.356 61.970 62.300 0.043 0.000 0.893 189 V CB 1.309 33.151 31.823 0.031 0.000 0.999 189 V HN 0.643 nan 8.190 nan 0.000 0.426 190 S N 3.796 119.526 115.700 0.049 0.000 2.681 190 S HA 0.739 5.211 4.470 0.003 0.000 0.270 190 S C 1.448 176.077 174.600 0.047 0.000 1.209 190 S CA -0.045 58.184 58.200 0.048 0.000 0.988 190 S CB 1.435 64.662 63.200 0.046 0.000 1.006 190 S HN 1.896 nan 8.310 nan 0.000 0.558 191 A N 0.928 123.775 122.820 0.046 0.000 1.908 191 A HA -0.118 4.203 4.320 0.003 0.000 0.218 191 A C 2.142 179.758 177.584 0.054 0.000 1.181 191 A CA 1.922 53.987 52.037 0.046 0.000 0.627 191 A CB -1.078 17.946 19.000 0.040 0.000 0.818 191 A HN 0.952 nan 8.150 nan 0.000 0.445 192 K N -0.491 119.941 120.400 0.054 0.000 2.103 192 K HA -0.223 4.099 4.320 0.003 0.000 0.207 192 K C 1.189 177.847 176.600 0.097 0.000 1.048 192 K CA 1.786 58.115 56.287 0.070 0.000 0.930 192 K CB -0.233 32.304 32.500 0.061 0.000 0.716 192 K HN 0.409 nan 8.250 nan 0.000 0.444 193 D N 0.341 120.785 120.400 0.074 0.000 2.144 193 D HA -0.126 4.516 4.640 0.003 0.000 0.200 193 D C 1.991 178.324 176.300 0.055 0.000 0.978 193 D CA 0.934 54.971 54.000 0.062 0.000 0.833 193 D CB -0.085 40.741 40.800 0.043 0.000 0.961 193 D HN 0.236 nan 8.370 nan 0.000 0.470 194 R N 0.338 120.871 120.500 0.056 0.000 2.096 194 R HA -0.083 4.259 4.340 0.003 0.000 0.235 194 R C 2.309 178.655 176.300 0.077 0.000 1.127 194 R CA 0.603 56.735 56.100 0.052 0.000 0.968 194 R CB -0.130 30.198 30.300 0.048 0.000 0.861 194 R HN 0.051 nan 8.270 nan 0.000 0.440 195 V N 1.184 121.163 119.914 0.108 0.000 2.270 195 V HA -0.240 3.881 4.120 0.003 0.000 0.245 195 V C 1.564 177.800 176.094 0.236 0.000 1.043 195 V CA 1.971 64.370 62.300 0.165 0.000 1.014 195 V CB -0.399 31.517 31.823 0.155 0.000 0.645 195 V HN 0.304 nan 8.190 nan 0.000 0.447 196 D N 0.251 120.796 120.400 0.241 0.000 2.133 196 D HA -0.174 4.468 4.640 0.003 0.000 0.195 196 D C 2.103 178.425 176.300 0.038 0.000 0.997 196 D CA 1.357 55.484 54.000 0.212 0.000 0.840 196 D CB -0.341 40.584 40.800 0.208 0.000 0.947 196 D HN 0.343 nan 8.370 nan 0.000 0.452 197 L N 0.193 121.416 121.223 0.000 0.000 2.093 197 L HA -0.194 4.147 4.340 0.003 0.000 0.208 197 L C 2.523 179.382 176.870 -0.019 0.000 1.085 197 L CA 0.865 55.675 54.840 -0.051 0.000 0.755 197 L CB -0.316 41.721 42.059 -0.037 0.000 0.904 197 L HN -0.004 nan 8.230 nan 0.000 0.435 198 Q N 0.222 120.047 119.800 0.042 0.000 2.079 198 Q HA -0.245 4.096 4.340 0.003 0.000 0.200 198 Q C 2.050 178.081 176.000 0.052 0.000 0.974 198 Q CA 1.796 57.627 55.803 0.045 0.000 0.840 198 Q CB -0.483 28.301 28.738 0.078 0.000 0.898 198 Q HN 0.428 nan 8.270 nan 0.000 0.430 199 F N 0.128 120.043 119.950 -0.058 0.000 2.134 199 F HA -0.005 4.524 4.527 0.003 0.000 0.299 199 F C 1.859 177.582 175.800 -0.129 0.000 1.097 199 F CA 1.999 59.933 58.000 -0.110 0.000 1.264 199 F CB -0.773 38.048 39.000 -0.298 0.000 1.001 199 F HN 0.170 nan 8.300 nan 0.000 0.479 200 G N 0.302 109.003 108.800 -0.165 0.000 2.476 200 G HA2 -0.266 3.695 3.960 0.003 0.000 0.218 200 G HA3 -0.266 3.695 3.960 0.003 0.000 0.218 200 G C 1.735 176.486 174.900 -0.249 0.000 1.164 200 G CA 1.489 46.425 45.100 -0.272 0.000 0.768 200 G HN 0.364 nan 8.290 nan 0.000 0.560 201 V N 0.952 120.765 119.914 -0.168 0.000 2.255 201 V HA -0.214 3.908 4.120 0.003 0.000 0.247 201 V C 2.687 178.688 176.094 -0.155 0.000 1.051 201 V CA 2.400 64.622 62.300 -0.131 0.000 1.018 201 V CB -0.730 31.047 31.823 -0.077 0.000 0.641 201 V HN 0.509 nan 8.190 nan 0.000 0.445 202 E N -0.267 119.827 120.200 -0.176 0.000 2.118 202 E HA -0.243 4.109 4.350 0.003 0.000 0.195 202 E C 2.156 178.613 176.600 -0.239 0.000 0.992 202 E CA 1.133 57.428 56.400 -0.176 0.000 0.804 202 E CB -0.151 29.459 29.700 -0.150 0.000 0.741 202 E HN 0.513 nan 8.360 nan 0.000 0.458 203 Q N -0.721 118.849 119.800 -0.384 0.000 2.403 203 Q HA 0.073 4.414 4.340 0.003 0.000 0.203 203 Q C 0.895 176.759 176.000 -0.226 0.000 0.932 203 Q CA 0.732 56.321 55.803 -0.358 0.000 0.945 203 Q CB 1.110 29.496 28.738 -0.588 0.000 1.045 203 Q HN 0.409 nan 8.270 nan 0.000 0.511 204 G N 1.301 109.984 108.800 -0.195 0.000 2.212 204 G HA2 -0.255 3.707 3.960 0.003 0.000 0.255 204 G HA3 -0.255 3.707 3.960 0.003 0.000 0.255 204 G C 0.349 175.168 174.900 -0.134 0.000 1.062 204 G CA 0.272 45.289 45.100 -0.139 0.000 0.815 204 G HN 0.330 nan 8.290 nan 0.000 0.497 205 V N -2.752 117.066 119.914 -0.160 0.000 2.999 205 V HA 0.387 4.509 4.120 0.003 0.000 0.307 205 V C 1.166 177.185 176.094 -0.125 0.000 1.084 205 V CA 0.724 62.935 62.300 -0.148 0.000 1.155 205 V CB 1.014 32.725 31.823 -0.188 0.000 0.975 205 V HN 0.178 nan 8.190 nan 0.000 0.490 206 D N 2.673 123.004 120.400 -0.116 0.000 2.271 206 D HA 0.166 4.808 4.640 0.003 0.000 0.206 206 D C 0.636 176.887 176.300 -0.082 0.000 0.967 206 D CA 1.404 55.353 54.000 -0.085 0.000 0.867 206 D CB 0.415 41.175 40.800 -0.066 0.000 0.960 206 D HN 0.830 nan 8.370 nan 0.000 0.509 207 M N -0.732 118.790 119.600 -0.130 0.000 2.534 207 M HA 0.394 4.875 4.480 0.003 0.000 0.280 207 M C -1.889 174.292 176.300 -0.199 0.000 1.217 207 M CA -0.886 54.348 55.300 -0.109 0.000 0.893 207 M CB 2.561 35.145 32.600 -0.027 0.000 1.730 207 M HN -0.418 nan 8.290 nan 0.000 0.483 208 I N 2.757 123.268 120.570 -0.100 0.000 2.377 208 I HA 0.421 4.593 4.170 0.003 0.000 0.293 208 I C -1.084 175.094 176.117 0.102 0.000 0.987 208 I CA -0.577 60.660 61.300 -0.105 0.000 1.185 208 I CB 1.095 39.062 38.000 -0.056 0.000 1.341 208 I HN 0.579 nan 8.210 nan 0.000 0.455 209 F N 4.788 124.710 119.950 -0.047 0.000 2.368 209 F HA 0.461 4.990 4.527 0.003 0.000 0.362 209 F C 0.860 176.649 175.800 -0.019 0.000 1.137 209 F CA -1.496 56.491 58.000 -0.022 0.000 1.161 209 F CB 0.258 39.255 39.000 -0.004 0.000 1.265 209 F HN 0.452 nan 8.300 nan 0.000 0.530 210 A N 2.851 125.765 122.820 0.158 0.000 2.269 210 A HA 0.549 4.871 4.320 0.003 0.000 0.302 210 A C 0.405 178.045 177.584 0.094 0.000 1.266 210 A CA -0.396 51.693 52.037 0.087 0.000 0.894 210 A CB 0.083 19.115 19.000 0.053 0.000 1.147 210 A HN 0.584 nan 8.150 nan 0.000 0.537 211 S N 1.294 117.057 115.700 0.105 0.000 2.576 211 S HA 0.411 4.883 4.470 0.003 0.000 0.276 211 S C 0.158 174.882 174.600 0.206 0.000 1.339 211 S CA 0.042 58.324 58.200 0.138 0.000 1.039 211 S CB -0.077 63.194 63.200 0.118 0.000 0.902 211 S HN 1.274 nan 8.310 nan 0.000 0.516 212 F N 0.956 120.901 119.950 -0.009 0.000 3.071 212 F HA -0.159 4.370 4.527 0.003 0.000 0.295 212 F C -0.524 175.256 175.800 -0.034 0.000 0.919 212 F CA -0.270 57.714 58.000 -0.027 0.000 1.050 212 F CB -1.359 37.622 39.000 -0.032 0.000 1.040 212 F HN 0.377 nan 8.300 nan 0.000 0.692 213 I N 1.493 122.030 120.570 -0.054 0.000 2.496 213 I HA 0.082 4.254 4.170 0.003 0.000 0.285 213 I C 1.466 177.446 176.117 -0.228 0.000 1.080 213 I CA 0.458 61.684 61.300 -0.124 0.000 1.404 213 I CB 1.152 39.115 38.000 -0.061 0.000 1.403 213 I HN 0.319 nan 8.210 nan 0.000 0.539 214 R N 2.726 123.070 120.500 -0.259 0.000 2.453 214 R HA 0.156 4.498 4.340 0.003 0.000 0.233 214 R C -0.155 176.030 176.300 -0.192 0.000 0.895 214 R CA 0.123 56.044 56.100 -0.297 0.000 1.028 214 R CB 0.654 30.718 30.300 -0.393 0.000 1.255 214 R HN 0.830 nan 8.270 nan 0.000 0.571 215 S N -2.329 113.288 115.700 -0.137 0.000 2.587 215 S HA 0.492 4.964 4.470 0.003 0.000 0.269 215 S C 0.372 174.930 174.600 -0.070 0.000 1.154 215 S CA -0.453 57.690 58.200 -0.096 0.000 0.824 215 S CB 1.436 64.584 63.200 -0.086 0.000 1.118 215 S HN -0.024 nan 8.310 nan 0.000 0.462 216 A N 0.897 123.685 122.820 -0.054 0.000 1.902 216 A HA -0.071 4.251 4.320 0.003 0.000 0.217 216 A C 1.928 179.492 177.584 -0.034 0.000 1.181 216 A CA 1.899 53.912 52.037 -0.040 0.000 0.623 216 A CB -1.170 17.810 19.000 -0.034 0.000 0.818 216 A HN 0.986 nan 8.150 nan 0.000 0.443 217 E N -0.052 120.128 120.200 -0.033 0.000 2.118 217 E HA -0.285 4.067 4.350 0.003 0.000 0.195 217 E C 1.996 178.582 176.600 -0.024 0.000 0.992 217 E CA 1.527 57.912 56.400 -0.025 0.000 0.804 217 E CB -0.215 29.471 29.700 -0.024 0.000 0.741 217 E HN 0.782 nan 8.360 nan 0.000 0.458 218 Q N -0.147 119.633 119.800 -0.033 0.000 2.291 218 Q HA -0.102 4.240 4.340 0.003 0.000 0.206 218 Q C 2.214 178.202 176.000 -0.021 0.000 0.976 218 Q CA 1.039 56.825 55.803 -0.029 0.000 0.875 218 Q CB 0.228 28.937 28.738 -0.048 0.000 0.927 218 Q HN 0.238 nan 8.270 nan 0.000 0.450 219 V N 0.112 120.012 119.914 -0.022 0.000 2.453 219 V HA -0.121 4.001 4.120 0.003 0.000 0.247 219 V C 2.200 178.287 176.094 -0.010 0.000 1.048 219 V CA 1.816 64.107 62.300 -0.015 0.000 1.049 219 V CB -0.810 31.003 31.823 -0.017 0.000 0.672 219 V HN 0.476 nan 8.190 nan 0.000 0.457 220 G N -0.299 108.494 108.800 -0.012 0.000 2.422 220 G HA2 -0.229 3.733 3.960 0.003 0.000 0.218 220 G HA3 -0.229 3.733 3.960 0.003 0.000 0.218 220 G C 1.232 176.129 174.900 -0.005 0.000 1.146 220 G CA 0.905 46.000 45.100 -0.008 0.000 0.769 220 G HN 0.482 nan 8.290 nan 0.000 0.547 221 D N 0.274 120.672 120.400 -0.004 0.000 2.144 221 D HA -0.083 4.559 4.640 0.003 0.000 0.199 221 D C 2.734 179.036 176.300 0.002 0.000 0.984 221 D CA 0.679 54.679 54.000 0.001 0.000 0.834 221 D CB -0.173 40.629 40.800 0.003 0.000 0.955 221 D HN 0.232 nan 8.370 nan 0.000 0.465 222 V N 0.922 120.836 119.914 -0.000 0.000 2.379 222 V HA -0.198 3.923 4.120 0.003 0.000 0.245 222 V C 2.514 178.604 176.094 -0.006 0.000 1.044 222 V CA 1.389 63.688 62.300 -0.001 0.000 1.036 222 V CB -0.369 31.454 31.823 -0.000 0.000 0.664 222 V HN 0.043 nan 8.190 nan 0.000 0.453 223 R N 0.777 121.274 120.500 -0.006 0.000 2.073 223 R HA -0.139 4.203 4.340 0.003 0.000 0.234 223 R C 2.270 178.566 176.300 -0.006 0.000 1.134 223 R CA 1.672 57.767 56.100 -0.007 0.000 0.952 223 R CB -0.423 29.873 30.300 -0.007 0.000 0.850 223 R HN 0.364 nan 8.270 nan 0.000 0.433 224 K N -0.055 120.344 120.400 -0.003 0.000 2.034 224 K HA -0.183 4.139 4.320 0.003 0.000 0.214 224 K C 2.028 178.629 176.600 0.001 0.000 1.051 224 K CA 1.790 58.077 56.287 -0.000 0.000 0.931 224 K CB -0.412 32.090 32.500 0.003 0.000 0.715 224 K HN 0.347 nan 8.250 nan 0.000 0.446 225 A N 1.140 123.962 122.820 0.002 0.000 2.019 225 A HA -0.113 4.209 4.320 0.003 0.000 0.219 225 A C 2.091 179.674 177.584 -0.002 0.000 1.164 225 A CA 1.149 53.189 52.037 0.005 0.000 0.644 225 A CB -0.422 18.583 19.000 0.008 0.000 0.805 225 A HN 0.197 nan 8.150 nan 0.000 0.449 226 L N -1.576 119.641 121.223 -0.011 0.000 2.179 226 L HA 0.181 4.523 4.340 0.003 0.000 0.208 226 L C 1.551 178.411 176.870 -0.016 0.000 1.096 226 L CA 0.549 55.377 54.840 -0.021 0.000 0.779 226 L CB -0.803 41.240 42.059 -0.027 0.000 0.922 226 L HN 0.651 nan 8.230 nan 0.000 0.443 227 G N -0.107 108.687 108.800 -0.010 0.000 2.782 227 G HA2 -0.225 3.737 3.960 0.003 0.000 0.228 227 G HA3 -0.225 3.737 3.960 0.003 0.000 0.228 227 G C -2.167 172.728 174.900 -0.009 0.000 1.372 227 G CA -0.218 44.878 45.100 -0.006 0.000 0.862 227 G HN 0.082 nan 8.290 nan 0.000 0.547 228 P HA 0.104 nan 4.420 nan 0.000 0.227 228 P C 1.339 178.632 177.300 -0.011 0.000 1.161 228 P CA 1.197 64.293 63.100 -0.007 0.000 0.788 228 P CB 0.045 31.743 31.700 -0.004 0.000 0.822 229 K N -0.459 119.932 120.400 -0.014 0.000 2.432 229 K HA 0.118 4.440 4.320 0.003 0.000 0.196 229 K C 1.771 178.355 176.600 -0.027 0.000 1.038 229 K CA 0.881 57.157 56.287 -0.020 0.000 0.986 229 K CB -0.375 32.112 32.500 -0.022 0.000 0.782 229 K HN 0.126 nan 8.250 nan 0.000 0.485 230 G N 1.597 110.380 108.800 -0.027 0.000 3.523 230 G HA2 -0.065 3.897 3.960 0.003 0.000 0.270 230 G HA3 -0.065 3.897 3.960 0.003 0.000 0.270 230 G C 1.061 175.945 174.900 -0.027 0.000 1.134 230 G CA -0.446 44.633 45.100 -0.035 0.000 0.825 230 G HN 0.225 nan 8.290 nan 0.000 0.534 231 R N -0.147 120.341 120.500 -0.019 0.000 2.148 231 R HA 0.007 4.349 4.340 0.003 0.000 0.227 231 R C 0.438 176.731 176.300 -0.012 0.000 1.103 231 R CA 1.282 57.374 56.100 -0.013 0.000 0.983 231 R CB -0.107 30.188 30.300 -0.009 0.000 0.874 231 R HN 0.026 nan 8.270 nan 0.000 0.451 232 D N 0.948 121.339 120.400 -0.015 0.000 2.340 232 D HA 0.171 4.813 4.640 0.003 0.000 0.220 232 D C 0.385 176.675 176.300 -0.017 0.000 1.039 232 D CA 0.240 54.233 54.000 -0.011 0.000 0.866 232 D CB 0.219 41.013 40.800 -0.010 0.000 0.913 232 D HN 0.276 nan 8.370 nan 0.000 0.523 233 I N 1.279 121.834 120.570 -0.026 0.000 2.395 233 I HA 0.097 4.268 4.170 0.003 0.000 0.289 233 I C 0.728 176.834 176.117 -0.019 0.000 1.023 233 I CA -0.403 60.876 61.300 -0.035 0.000 1.350 233 I CB 0.933 38.900 38.000 -0.055 0.000 1.409 233 I HN -0.358 nan 8.210 nan 0.000 0.507 234 M N 6.667 126.261 119.600 -0.009 0.000 2.238 234 M HA 0.309 4.791 4.480 0.003 0.000 0.347 234 M C -0.452 175.863 176.300 0.024 0.000 1.173 234 M CA 0.325 55.633 55.300 0.014 0.000 1.147 234 M CB 0.607 33.228 32.600 0.036 0.000 1.547 234 M HN 0.388 nan 8.290 nan 0.000 0.455 235 I N 4.452 125.041 120.570 0.031 0.000 2.328 235 I HA 0.292 4.464 4.170 0.003 0.000 0.287 235 I C -0.620 175.537 176.117 0.066 0.000 1.012 235 I CA -0.592 60.734 61.300 0.043 0.000 1.195 235 I CB 0.875 38.887 38.000 0.019 0.000 1.350 235 I HN 0.465 nan 8.210 nan 0.000 0.464 236 I N 5.767 126.412 120.570 0.125 0.000 2.312 236 I HA 0.194 4.366 4.170 0.003 0.000 0.290 236 I C 0.131 176.284 176.117 0.061 0.000 1.008 236 I CA -0.591 60.766 61.300 0.095 0.000 1.226 236 I CB 1.070 39.159 38.000 0.148 0.000 1.371 236 I HN 0.531 nan 8.210 nan 0.000 0.468 237 C N 6.585 125.893 119.300 0.013 0.000 2.576 237 C HA 0.201 4.663 4.460 0.003 0.000 0.401 237 C C 0.987 175.967 174.990 -0.018 0.000 1.314 237 C CA -0.819 58.200 59.018 0.002 0.000 1.855 237 C CB -0.761 26.970 27.740 -0.015 0.000 2.537 237 C HN 0.595 nan 8.230 nan 0.000 0.578 238 K N 3.621 124.024 120.400 0.006 0.000 2.276 238 K HA 0.425 4.747 4.320 0.003 0.000 0.285 238 K C -0.339 176.265 176.600 0.008 0.000 1.062 238 K CA -0.132 56.156 56.287 0.001 0.000 0.918 238 K CB 0.541 33.065 32.500 0.041 0.000 1.055 238 K HN 0.492 nan 8.250 nan 0.000 0.477 239 I N 3.876 124.442 120.570 -0.008 0.000 2.304 239 I HA 0.094 4.266 4.170 0.003 0.000 0.291 239 I C 0.657 176.789 176.117 0.025 0.000 1.018 239 I CA 0.212 61.505 61.300 -0.012 0.000 1.260 239 I CB 0.904 38.888 38.000 -0.027 0.000 1.390 239 I HN 0.794 nan 8.210 nan 0.000 0.475 240 E N 4.361 124.599 120.200 0.063 0.000 2.639 240 E HA 0.087 4.439 4.350 0.003 0.000 0.225 240 E C -0.024 176.674 176.600 0.163 0.000 0.921 240 E CA -0.130 56.354 56.400 0.141 0.000 1.184 240 E CB 0.862 30.721 29.700 0.265 0.000 1.160 240 E HN 0.737 nan 8.360 nan 0.000 0.547 241 N N -0.179 118.570 118.700 0.083 0.000 3.243 241 N HA -0.019 4.723 4.740 0.003 0.000 0.280 241 N C 0.601 176.105 175.510 -0.011 0.000 1.545 241 N CA -0.366 52.735 53.050 0.085 0.000 0.854 241 N CB 0.443 39.017 38.487 0.145 0.000 1.612 241 N HN -0.034 nan 8.380 nan 0.000 0.577 242 H N -1.343 117.721 119.070 -0.010 0.000 2.421 242 H HA 0.053 4.611 4.556 0.003 0.000 0.298 242 H C 1.305 176.605 175.328 -0.046 0.000 1.087 242 H CA 1.710 57.745 56.048 -0.022 0.000 1.330 242 H CB -0.005 29.748 29.762 -0.016 0.000 1.388 242 H HN 0.581 nan 8.280 nan 0.000 0.526 243 Q N 0.569 119.960 119.800 -0.683 0.000 2.079 243 Q HA -0.053 4.288 4.340 0.003 0.000 0.200 243 Q C 2.783 178.632 176.000 -0.252 0.000 0.974 243 Q CA 1.069 56.605 55.803 -0.445 0.000 0.840 243 Q CB -0.219 28.233 28.738 -0.477 0.000 0.898 243 Q HN 0.712 nan 8.270 nan 0.000 0.430 244 G N 0.278 108.931 108.800 -0.245 0.000 2.476 244 G HA2 -0.264 3.698 3.960 0.003 0.000 0.218 244 G HA3 -0.264 3.698 3.960 0.003 0.000 0.218 244 G C 1.485 176.327 174.900 -0.098 0.000 1.164 244 G CA 1.150 46.154 45.100 -0.160 0.000 0.768 244 G HN 0.232 nan 8.290 nan 0.000 0.560 245 V N 0.262 120.133 119.914 -0.073 0.000 2.343 245 V HA -0.244 3.878 4.120 0.003 0.000 0.247 245 V C 2.839 178.915 176.094 -0.031 0.000 1.051 245 V CA 2.316 64.597 62.300 -0.032 0.000 1.036 245 V CB -0.650 31.174 31.823 0.002 0.000 0.654 245 V HN 0.395 nan 8.190 nan 0.000 0.451 246 Q N 0.013 119.790 119.800 -0.039 0.000 2.084 246 Q HA -0.128 4.214 4.340 0.003 0.000 0.202 246 Q C 1.627 177.604 176.000 -0.039 0.000 0.978 246 Q CA 1.430 57.217 55.803 -0.026 0.000 0.844 246 Q CB -0.087 28.636 28.738 -0.024 0.000 0.898 246 Q HN 0.583 nan 8.270 nan 0.000 0.426 247 N N 0.265 118.928 118.700 -0.062 0.000 2.313 247 N HA -0.016 4.726 4.740 0.003 0.000 0.207 247 N C 1.047 176.526 175.510 -0.052 0.000 1.141 247 N CA 0.083 53.098 53.050 -0.059 0.000 0.830 247 N CB 0.264 38.704 38.487 -0.079 0.000 1.008 247 N HN 0.192 nan 8.380 nan 0.000 0.481 248 I N 1.657 122.199 120.570 -0.046 0.000 2.185 248 I HA -0.304 3.868 4.170 0.003 0.000 0.246 248 I C 1.397 177.494 176.117 -0.034 0.000 1.088 248 I CA 1.698 62.974 61.300 -0.040 0.000 1.347 248 I CB -0.070 37.912 38.000 -0.031 0.000 1.041 248 I HN 0.024 nan 8.210 nan 0.000 0.415 249 D N -0.272 120.110 120.400 -0.030 0.000 2.117 249 D HA -0.141 4.501 4.640 0.003 0.000 0.197 249 D C 2.470 178.752 176.300 -0.029 0.000 0.987 249 D CA 1.786 55.769 54.000 -0.027 0.000 0.829 249 D CB -0.345 40.441 40.800 -0.025 0.000 0.961 249 D HN 0.537 nan 8.370 nan 0.000 0.460 250 S N 0.057 115.738 115.700 -0.031 0.000 2.406 250 S HA -0.045 4.427 4.470 0.003 0.000 0.228 250 S C 2.266 176.846 174.600 -0.033 0.000 1.020 250 S CA 0.311 58.492 58.200 -0.031 0.000 0.965 250 S CB -0.482 62.698 63.200 -0.032 0.000 0.798 250 S HN 0.224 nan 8.310 nan 0.000 0.488 251 I N 1.533 122.080 120.570 -0.038 0.000 2.202 251 I HA -0.119 4.053 4.170 0.003 0.000 0.242 251 I C 2.420 178.519 176.117 -0.030 0.000 1.091 251 I CA 1.267 62.544 61.300 -0.038 0.000 1.368 251 I CB -0.438 37.533 38.000 -0.048 0.000 1.058 251 I HN 0.250 nan 8.210 nan 0.000 0.410 252 I N 0.948 121.501 120.570 -0.029 0.000 2.151 252 I HA -0.347 3.825 4.170 0.003 0.000 0.243 252 I C 2.689 178.794 176.117 -0.020 0.000 1.080 252 I CA 1.940 63.225 61.300 -0.024 0.000 1.339 252 I CB -0.474 37.512 38.000 -0.023 0.000 1.039 252 I HN 0.370 nan 8.210 nan 0.000 0.409 253 E N 1.007 121.194 120.200 -0.022 0.000 2.153 253 E HA -0.252 4.100 4.350 0.003 0.000 0.194 253 E C 1.799 178.389 176.600 -0.017 0.000 0.988 253 E CA 1.324 57.712 56.400 -0.020 0.000 0.811 253 E CB 0.022 29.709 29.700 -0.022 0.000 0.746 253 E HN 0.420 nan 8.360 nan 0.000 0.466 254 E N 0.816 121.005 120.200 -0.018 0.000 2.250 254 E HA 0.002 4.354 4.350 0.003 0.000 0.192 254 E C 1.159 177.753 176.600 -0.011 0.000 0.986 254 E CA 0.723 57.114 56.400 -0.015 0.000 0.849 254 E CB 0.267 29.956 29.700 -0.018 0.000 0.797 254 E HN 0.326 nan 8.360 nan 0.000 0.482 255 S N 0.569 116.262 115.700 -0.011 0.000 2.686 255 S HA 0.213 4.685 4.470 0.003 0.000 0.270 255 S C 0.592 175.192 174.600 -0.000 0.000 1.194 255 S CA -0.651 57.546 58.200 -0.005 0.000 0.990 255 S CB 1.151 64.347 63.200 -0.006 0.000 1.029 255 S HN -0.145 nan 8.310 nan 0.000 0.560 256 D N 0.040 120.445 120.400 0.008 0.000 2.349 256 D HA 0.342 4.984 4.640 0.003 0.000 0.214 256 D C 0.808 177.115 176.300 0.012 0.000 1.063 256 D CA 0.689 54.696 54.000 0.013 0.000 0.847 256 D CB 0.523 41.335 40.800 0.021 0.000 0.933 256 D HN 0.777 nan 8.370 nan 0.000 0.513 257 G N 0.139 108.942 108.800 0.006 0.000 2.320 257 G HA2 0.360 4.322 3.960 0.003 0.000 0.296 257 G HA3 0.360 4.322 3.960 0.003 0.000 0.296 257 G C -1.956 172.931 174.900 -0.022 0.000 1.306 257 G CA -0.702 44.394 45.100 -0.007 0.000 0.836 257 G HN -0.063 nan 8.290 nan 0.000 0.517 258 I N 0.545 121.088 120.570 -0.046 0.000 2.647 258 I HA 0.549 4.721 4.170 0.003 0.000 0.295 258 I C -0.366 175.686 176.117 -0.109 0.000 1.078 258 I CA -0.687 60.576 61.300 -0.062 0.000 1.048 258 I CB 2.020 39.993 38.000 -0.045 0.000 1.239 258 I HN 0.691 nan 8.210 nan 0.000 0.421 259 M N 5.782 125.304 119.600 -0.130 0.000 2.243 259 M HA 0.463 4.945 4.480 0.003 0.000 0.324 259 M C -1.517 174.730 176.300 -0.090 0.000 1.031 259 M CA -0.685 54.519 55.300 -0.161 0.000 0.949 259 M CB 1.655 34.095 32.600 -0.268 0.000 1.615 259 M HN 0.276 nan 8.290 nan 0.000 0.430 260 V N 5.131 125.002 119.914 -0.071 0.000 2.372 260 V HA 0.340 4.462 4.120 0.003 0.000 0.261 260 V C 0.466 176.543 176.094 -0.027 0.000 1.055 260 V CA -0.395 61.883 62.300 -0.037 0.000 0.930 260 V CB 0.478 32.285 31.823 -0.026 0.000 1.031 260 V HN 0.884 nan 8.190 nan 0.000 0.479 261 A N 5.431 128.246 122.820 -0.008 0.000 2.910 261 A HA 0.445 4.766 4.320 0.003 0.000 0.316 261 A C 1.348 178.945 177.584 0.022 0.000 1.493 261 A CA -0.520 51.522 52.037 0.008 0.000 1.150 261 A CB -0.177 18.841 19.000 0.030 0.000 1.159 261 A HN 0.854 nan 8.150 nan 0.000 0.526 262 R N 1.327 121.837 120.500 0.016 0.000 2.091 262 R HA -0.150 4.192 4.340 0.003 0.000 0.238 262 R C 2.259 178.579 176.300 0.035 0.000 1.136 262 R CA 2.127 58.241 56.100 0.023 0.000 0.959 262 R CB -0.273 30.037 30.300 0.017 0.000 0.856 262 R HN 0.661 nan 8.270 nan 0.000 0.437 263 G N 0.503 109.325 108.800 0.036 0.000 2.402 263 G HA2 -0.219 3.743 3.960 0.003 0.000 0.216 263 G HA3 -0.219 3.743 3.960 0.003 0.000 0.216 263 G C 0.879 175.811 174.900 0.054 0.000 1.162 263 G CA 0.880 46.006 45.100 0.043 0.000 0.777 263 G HN 0.267 nan 8.290 nan 0.000 0.539 264 D N 0.600 121.034 120.400 0.056 0.000 2.117 264 D HA -0.057 4.585 4.640 0.003 0.000 0.198 264 D C 2.612 178.964 176.300 0.086 0.000 0.982 264 D CA 0.524 54.566 54.000 0.069 0.000 0.828 264 D CB 0.000 40.844 40.800 0.074 0.000 0.967 264 D HN 0.274 nan 8.370 nan 0.000 0.464 265 L N 1.048 122.317 121.223 0.076 0.000 2.046 265 L HA -0.088 4.254 4.340 0.003 0.000 0.208 265 L C 2.687 179.603 176.870 0.077 0.000 1.077 265 L CA 1.293 56.180 54.840 0.078 0.000 0.747 265 L CB -0.643 41.450 42.059 0.056 0.000 0.896 265 L HN 0.071 nan 8.230 nan 0.000 0.432 266 G N -0.689 108.152 108.800 0.068 0.000 2.498 266 G HA2 -0.155 3.806 3.960 0.003 0.000 0.219 266 G HA3 -0.155 3.806 3.960 0.003 0.000 0.219 266 G C 1.555 176.511 174.900 0.095 0.000 1.119 266 G CA 0.694 45.835 45.100 0.068 0.000 0.766 266 G HN 0.211 nan 8.290 nan 0.000 0.552 267 V N 1.596 121.576 119.914 0.109 0.000 2.332 267 V HA -0.181 3.941 4.120 0.003 0.000 0.248 267 V C 2.648 178.863 176.094 0.202 0.000 1.055 267 V CA 2.355 64.754 62.300 0.165 0.000 1.038 267 V CB -0.322 31.590 31.823 0.147 0.000 0.651 267 V HN 0.760 nan 8.190 nan 0.000 0.450 268 E N -0.858 119.405 120.200 0.105 0.000 2.511 268 E HA 0.221 4.572 4.350 0.003 0.000 0.209 268 E C 0.393 177.015 176.600 0.036 0.000 0.986 268 E CA -0.001 56.415 56.400 0.026 0.000 0.974 268 E CB 0.450 30.110 29.700 -0.067 0.000 1.030 268 E HN 0.522 nan 8.360 nan 0.000 0.490 269 I N 2.700 123.306 120.570 0.061 0.000 2.433 269 I HA 0.307 4.479 4.170 0.003 0.000 0.292 269 I C -2.443 173.701 176.117 0.045 0.000 1.001 269 I CA -2.944 58.382 61.300 0.043 0.000 1.119 269 I CB 1.864 39.893 38.000 0.049 0.000 1.289 269 I HN -0.220 nan 8.210 nan 0.000 0.438 270 P HA -0.034 nan 4.420 nan 0.000 0.265 270 P C 0.407 177.722 177.300 0.025 0.000 1.187 270 P CA 0.086 63.201 63.100 0.025 0.000 0.766 270 P CB 0.742 32.449 31.700 0.013 0.000 0.820 271 A N 4.047 126.881 122.820 0.023 0.000 1.940 271 A HA -0.219 4.103 4.320 0.003 0.000 0.219 271 A C 1.867 179.462 177.584 0.019 0.000 1.176 271 A CA 1.668 53.719 52.037 0.023 0.000 0.631 271 A CB -0.907 18.105 19.000 0.020 0.000 0.814 271 A HN 0.683 nan 8.150 nan 0.000 0.446 272 E N 0.577 120.786 120.200 0.015 0.000 2.204 272 E HA -0.193 4.159 4.350 0.003 0.000 0.194 272 E C 1.622 178.230 176.600 0.014 0.000 0.989 272 E CA 1.446 57.854 56.400 0.013 0.000 0.824 272 E CB -0.386 29.320 29.700 0.009 0.000 0.756 272 E HN 0.653 nan 8.360 nan 0.000 0.477 273 K N 0.679 121.088 120.400 0.015 0.000 2.116 273 K HA 0.021 4.343 4.320 0.003 0.000 0.203 273 K C 2.292 178.904 176.600 0.019 0.000 1.052 273 K CA 0.945 57.241 56.287 0.015 0.000 0.952 273 K CB 0.096 32.605 32.500 0.016 0.000 0.729 273 K HN -0.043 nan 8.250 nan 0.000 0.446 274 V N 1.103 121.031 119.914 0.023 0.000 2.407 274 V HA -0.233 3.889 4.120 0.003 0.000 0.248 274 V C 2.225 178.331 176.094 0.020 0.000 1.055 274 V CA 1.423 63.738 62.300 0.025 0.000 1.049 274 V CB -0.393 31.447 31.823 0.029 0.000 0.662 274 V HN 0.072 nan 8.190 nan 0.000 0.455 275 V N -0.129 119.797 119.914 0.019 0.000 2.282 275 V HA -0.277 3.845 4.120 0.003 0.000 0.249 275 V C 2.397 178.502 176.094 0.018 0.000 1.057 275 V CA 2.260 64.572 62.300 0.019 0.000 1.032 275 V CB -0.565 31.270 31.823 0.019 0.000 0.645 275 V HN 0.434 nan 8.190 nan 0.000 0.447 276 V N -0.132 119.791 119.914 0.015 0.000 2.379 276 V HA -0.158 3.963 4.120 0.003 0.000 0.245 276 V C 2.650 178.750 176.094 0.010 0.000 1.044 276 V CA 1.713 64.020 62.300 0.011 0.000 1.036 276 V CB -0.972 30.856 31.823 0.008 0.000 0.664 276 V HN 0.554 nan 8.190 nan 0.000 0.453 277 A N -0.523 122.305 122.820 0.012 0.000 1.933 277 A HA -0.322 4.000 4.320 0.003 0.000 0.218 277 A C 2.247 179.837 177.584 0.009 0.000 1.175 277 A CA 2.163 54.206 52.037 0.011 0.000 0.628 277 A CB -0.574 18.435 19.000 0.015 0.000 0.814 277 A HN 0.617 nan 8.150 nan 0.000 0.444 278 Q N 0.023 119.831 119.800 0.012 0.000 2.061 278 Q HA -0.262 4.080 4.340 0.003 0.000 0.204 278 Q C 1.914 177.924 176.000 0.016 0.000 0.984 278 Q CA 2.163 57.973 55.803 0.012 0.000 0.846 278 Q CB -0.182 28.565 28.738 0.015 0.000 0.902 278 Q HN 0.706 nan 8.270 nan 0.000 0.421 279 K N 0.067 120.478 120.400 0.018 0.000 2.063 279 K HA -0.139 4.182 4.320 0.003 0.000 0.208 279 K C 2.100 178.706 176.600 0.010 0.000 1.048 279 K CA 1.612 57.911 56.287 0.020 0.000 0.928 279 K CB -0.153 32.355 32.500 0.014 0.000 0.713 279 K HN 0.310 nan 8.250 nan 0.000 0.442 280 I N 1.057 121.629 120.570 0.004 0.000 2.202 280 I HA -0.264 3.908 4.170 0.003 0.000 0.242 280 I C 2.245 178.360 176.117 -0.003 0.000 1.091 280 I CA 1.145 62.444 61.300 -0.003 0.000 1.368 280 I CB -0.239 37.759 38.000 -0.004 0.000 1.058 280 I HN 0.122 nan 8.210 nan 0.000 0.410 281 L N 0.336 121.558 121.223 -0.001 0.000 2.093 281 L HA -0.205 4.137 4.340 0.003 0.000 0.208 281 L C 2.543 179.413 176.870 -0.000 0.000 1.085 281 L CA 1.536 56.372 54.840 -0.006 0.000 0.755 281 L CB -0.448 41.606 42.059 -0.009 0.000 0.904 281 L HN 0.256 nan 8.230 nan 0.000 0.435 282 I N -0.775 119.801 120.570 0.011 0.000 2.252 282 I HA -0.253 3.919 4.170 0.003 0.000 0.245 282 I C 2.620 178.761 176.117 0.040 0.000 1.102 282 I CA 1.022 62.338 61.300 0.026 0.000 1.385 282 I CB -0.129 37.899 38.000 0.045 0.000 1.064 282 I HN 0.157 nan 8.210 nan 0.000 0.414 283 S N 0.530 116.249 115.700 0.031 0.000 2.368 283 S HA -0.174 4.298 4.470 0.003 0.000 0.225 283 S C 1.939 176.541 174.600 0.003 0.000 1.030 283 S CA 1.235 59.447 58.200 0.020 0.000 0.999 283 S CB -0.150 63.041 63.200 -0.015 0.000 0.844 283 S HN 0.351 nan 8.310 nan 0.000 0.459 284 K N 0.324 120.721 120.400 -0.005 0.000 2.063 284 K HA -0.089 4.232 4.320 0.003 0.000 0.208 284 K C 2.327 178.920 176.600 -0.013 0.000 1.048 284 K CA 1.447 57.725 56.287 -0.014 0.000 0.928 284 K CB -0.376 32.115 32.500 -0.016 0.000 0.713 284 K HN 0.349 nan 8.250 nan 0.000 0.442 285 C N 0.842 120.138 119.300 -0.007 0.000 2.446 285 C HA -0.060 4.401 4.460 0.003 0.000 0.277 285 C C 2.208 177.194 174.990 -0.006 0.000 1.275 285 C CA 0.678 59.691 59.018 -0.009 0.000 1.727 285 C CB -1.232 26.503 27.740 -0.008 0.000 2.010 285 C HN 0.538 nan 8.230 nan 0.000 0.486 286 N N 0.624 119.335 118.700 0.017 0.000 2.069 286 N HA -0.151 4.591 4.740 0.003 0.000 0.191 286 N C 1.553 177.049 175.510 -0.023 0.000 1.031 286 N CA 1.417 54.484 53.050 0.029 0.000 0.852 286 N CB -0.155 38.407 38.487 0.125 0.000 1.018 286 N HN 0.296 nan 8.380 nan 0.000 0.423 287 V N 1.223 121.120 119.914 -0.029 0.000 2.407 287 V HA -0.196 3.926 4.120 0.003 0.000 0.248 287 V C 2.196 178.250 176.094 -0.067 0.000 1.055 287 V CA 1.837 64.099 62.300 -0.063 0.000 1.049 287 V CB -0.747 31.047 31.823 -0.047 0.000 0.662 287 V HN 0.376 nan 8.190 nan 0.000 0.455 288 A N -0.513 122.281 122.820 -0.044 0.000 2.168 288 A HA 0.291 4.613 4.320 0.003 0.000 0.215 288 A C 1.985 179.544 177.584 -0.041 0.000 1.152 288 A CA 1.103 53.117 52.037 -0.037 0.000 0.716 288 A CB -0.657 18.328 19.000 -0.026 0.000 0.794 288 A HN 1.308 nan 8.150 nan 0.000 0.465 289 G N -0.770 107.997 108.800 -0.055 0.000 2.198 289 G HA2 -0.246 3.716 3.960 0.003 0.000 0.257 289 G HA3 -0.246 3.716 3.960 0.003 0.000 0.257 289 G C -0.040 174.848 174.900 -0.021 0.000 1.042 289 G CA 0.644 45.713 45.100 -0.051 0.000 0.791 289 G HN 0.610 nan 8.290 nan 0.000 0.502 290 K N 0.350 120.740 120.400 -0.018 0.000 2.371 290 K HA 0.525 4.847 4.320 0.003 0.000 0.251 290 K C -2.634 173.961 176.600 -0.009 0.000 0.934 290 K CA -2.246 54.036 56.287 -0.008 0.000 0.798 290 K CB 2.707 35.202 32.500 -0.009 0.000 1.204 290 K HN -0.061 nan 8.250 nan 0.000 0.427 291 P HA 0.006 nan 4.420 nan 0.000 0.269 291 P C -0.933 176.353 177.300 -0.024 0.000 1.209 291 P CA -0.323 62.772 63.100 -0.009 0.000 0.776 291 P CB 0.753 32.456 31.700 0.005 0.000 0.876 292 V N 4.464 124.359 119.914 -0.032 0.000 2.638 292 V HA 0.502 4.624 4.120 0.003 0.000 0.306 292 V C -0.797 175.259 176.094 -0.064 0.000 1.052 292 V CA -0.921 61.352 62.300 -0.047 0.000 0.885 292 V CB 1.459 33.266 31.823 -0.027 0.000 0.999 292 V HN 0.284 nan 8.190 nan 0.000 0.424 293 I N 6.254 126.762 120.570 -0.103 0.000 2.404 293 I HA 0.443 4.615 4.170 0.003 0.000 0.293 293 I C -0.137 175.921 176.117 -0.098 0.000 0.992 293 I CA -0.408 60.820 61.300 -0.120 0.000 1.149 293 I CB 1.633 39.496 38.000 -0.228 0.000 1.315 293 I HN 0.655 nan 8.210 nan 0.000 0.446 294 C N 6.704 125.962 119.300 -0.071 0.000 2.303 294 C HA 0.842 5.304 4.460 0.003 0.000 0.341 294 C C 0.468 175.427 174.990 -0.053 0.000 1.244 294 C CA -0.130 58.856 59.018 -0.052 0.000 1.765 294 C CB -1.048 26.669 27.740 -0.038 0.000 2.379 294 C HN 0.861 nan 8.230 nan 0.000 0.530 295 A N 4.949 127.740 122.820 -0.048 0.000 2.430 295 A HA 0.966 5.288 4.320 0.003 0.000 0.300 295 A C 0.087 177.666 177.584 -0.010 0.000 1.124 295 A CA 0.429 52.445 52.037 -0.035 0.000 0.766 295 A CB 0.972 19.937 19.000 -0.059 0.000 1.328 295 A HN 2.437 nan 8.150 nan 0.000 0.424 296 T N -1.197 113.361 114.554 0.006 0.000 0.541 296 T HA -0.162 4.190 4.350 0.003 0.000 0.774 296 T C 0.003 174.711 174.700 0.015 0.000 0.992 296 T CA 1.091 63.202 62.100 0.019 0.000 4.077 296 T CB -1.723 67.161 68.868 0.026 0.000 2.303 296 T HN 2.249 nan 8.240 nan 0.000 0.398 297 Q N 1.143 120.954 119.800 0.020 0.000 2.435 297 Q HA -0.249 4.093 4.340 0.003 0.000 0.312 297 Q C 1.136 177.140 176.000 0.008 0.000 1.333 297 Q CA 1.184 56.997 55.803 0.017 0.000 0.883 297 Q CB -0.985 27.765 28.738 0.021 0.000 1.170 297 Q HN 0.702 nan 8.270 nan 0.000 0.443 298 M N -0.629 118.973 119.600 0.003 0.000 2.142 298 M HA 0.052 4.534 4.480 0.003 0.000 0.256 298 M C 1.185 177.479 176.300 -0.011 0.000 1.098 298 M CA 1.375 56.670 55.300 -0.009 0.000 1.151 298 M CB 0.064 32.655 32.600 -0.014 0.000 1.299 298 M HN 0.363 nan 8.290 nan 0.000 0.431 299 L N 0.199 121.420 121.223 -0.003 0.000 2.960 299 L HA 0.207 4.549 4.340 0.003 0.000 0.274 299 L C 1.301 178.179 176.870 0.014 0.000 1.327 299 L CA -0.177 54.667 54.840 0.006 0.000 0.860 299 L CB 0.539 42.605 42.059 0.011 0.000 1.239 299 L HN 0.322 nan 8.230 nan 0.000 0.551 300 E N 0.740 120.947 120.200 0.012 0.000 2.118 300 E HA -0.227 4.125 4.350 0.003 0.000 0.195 300 E C 2.040 178.644 176.600 0.006 0.000 0.992 300 E CA 1.766 58.169 56.400 0.006 0.000 0.804 300 E CB 0.317 30.027 29.700 0.016 0.000 0.741 300 E HN 0.596 nan 8.360 nan 0.000 0.458 301 S N -0.019 115.698 115.700 0.029 0.000 2.474 301 S HA -0.145 4.327 4.470 0.003 0.000 0.235 301 S C 1.841 176.470 174.600 0.048 0.000 0.997 301 S CA 0.821 59.050 58.200 0.049 0.000 0.949 301 S CB -0.180 63.052 63.200 0.053 0.000 0.766 301 S HN 0.300 nan 8.310 nan 0.000 0.517 302 M N 1.682 121.302 119.600 0.033 0.000 2.659 302 M HA 0.032 4.514 4.480 0.003 0.000 0.243 302 M C 1.317 177.645 176.300 0.047 0.000 1.111 302 M CA 0.558 55.886 55.300 0.047 0.000 1.070 302 M CB -0.525 32.108 32.600 0.055 0.000 1.525 302 M HN 0.363 nan 8.290 nan 0.000 0.517 303 T N -0.333 114.164 114.554 -0.096 0.000 2.684 303 T HA -0.170 4.182 4.350 0.003 0.000 0.267 303 T C 0.711 175.124 174.700 -0.479 0.000 1.036 303 T CA 1.593 63.464 62.100 -0.381 0.000 1.148 303 T CB -0.189 68.290 68.868 -0.648 0.000 0.863 303 T HN 0.463 nan 8.240 nan 0.000 0.436 304 Y N 0.643 121.042 120.300 0.166 0.000 2.426 304 Y HA 0.404 4.956 4.550 0.003 0.000 0.249 304 Y C 0.698 176.765 175.900 0.279 0.000 1.103 304 Y CA -1.217 56.988 58.100 0.175 0.000 1.256 304 Y CB -0.064 38.451 38.460 0.091 0.000 1.208 304 Y HN 0.178 nan 8.280 nan 0.000 0.519 305 N N 2.199 121.088 118.700 0.314 0.000 2.384 305 N HA 0.203 4.945 4.740 0.003 0.000 0.301 305 N C -2.201 173.228 175.510 -0.134 0.000 1.133 305 N CA -1.818 51.329 53.050 0.163 0.000 0.853 305 N CB 1.641 40.172 38.487 0.074 0.000 1.241 305 N HN -0.210 nan 8.380 nan 0.000 0.502 306 P HA 0.009 nan 4.420 nan 0.000 0.241 306 P C -0.528 176.486 177.300 -0.478 0.000 1.191 306 P CA 0.904 63.429 63.100 -0.960 0.000 0.771 306 P CB 0.555 31.868 31.700 -0.645 0.000 0.929 307 R N -0.102 120.254 120.500 -0.240 0.000 2.698 307 R HA 0.477 4.819 4.340 0.003 0.000 0.275 307 R C -2.707 173.581 176.300 -0.019 0.000 1.001 307 R CA -1.990 54.032 56.100 -0.130 0.000 0.896 307 R CB 1.981 32.210 30.300 -0.119 0.000 1.218 307 R HN -0.062 nan 8.270 nan 0.000 0.462 308 P HA 0.129 nan 4.420 nan 0.000 0.297 308 P C -0.503 176.841 177.300 0.073 0.000 1.307 308 P CA -0.414 62.736 63.100 0.084 0.000 0.773 308 P CB 0.587 32.360 31.700 0.123 0.000 1.265 309 T N -3.340 111.248 114.554 0.057 0.000 2.874 309 T HA 0.239 4.591 4.350 0.003 0.000 0.281 309 T C 1.343 176.075 174.700 0.054 0.000 0.994 309 T CA -0.618 61.511 62.100 0.048 0.000 1.015 309 T CB 0.809 69.699 68.868 0.037 0.000 1.028 309 T HN 0.377 nan 8.240 nan 0.000 0.523 310 R N 0.353 120.881 120.500 0.048 0.000 2.096 310 R HA -0.063 4.278 4.340 0.003 0.000 0.235 310 R C 2.387 178.708 176.300 0.035 0.000 1.127 310 R CA 1.397 57.526 56.100 0.048 0.000 0.968 310 R CB -1.001 29.325 30.300 0.043 0.000 0.861 310 R HN 0.846 nan 8.270 nan 0.000 0.440 311 A N 0.886 123.723 122.820 0.029 0.000 1.969 311 A HA -0.143 4.179 4.320 0.003 0.000 0.218 311 A C 1.841 179.434 177.584 0.016 0.000 1.169 311 A CA 1.293 53.344 52.037 0.023 0.000 0.635 311 A CB -0.255 18.758 19.000 0.022 0.000 0.810 311 A HN 0.462 nan 8.150 nan 0.000 0.445 312 E N -0.405 119.804 120.200 0.015 0.000 2.106 312 E HA -0.098 4.254 4.350 0.003 0.000 0.192 312 E C 1.950 178.535 176.600 -0.026 0.000 0.984 312 E CA 1.108 57.508 56.400 0.001 0.000 0.806 312 E CB -0.192 29.514 29.700 0.011 0.000 0.750 312 E HN 0.403 nan 8.360 nan 0.000 0.458 313 V N 1.423 121.322 119.914 -0.025 0.000 2.295 313 V HA -0.294 3.828 4.120 0.003 0.000 0.246 313 V C 2.575 178.634 176.094 -0.060 0.000 1.049 313 V CA 2.070 64.323 62.300 -0.078 0.000 1.024 313 V CB -0.717 31.083 31.823 -0.038 0.000 0.648 313 V HN 0.389 nan 8.190 nan 0.000 0.447 314 S N 0.203 115.897 115.700 -0.009 0.000 2.383 314 S HA -0.296 4.176 4.470 0.003 0.000 0.229 314 S C 1.823 176.430 174.600 0.012 0.000 1.030 314 S CA 1.889 60.099 58.200 0.018 0.000 1.002 314 S CB -0.606 62.620 63.200 0.043 0.000 0.829 314 S HN 0.638 nan 8.310 nan 0.000 0.467 315 D N 1.342 121.741 120.400 -0.002 0.000 2.097 315 D HA -0.093 4.549 4.640 0.003 0.000 0.195 315 D C 1.896 178.175 176.300 -0.036 0.000 0.989 315 D CA 1.463 55.460 54.000 -0.005 0.000 0.827 315 D CB -0.504 40.292 40.800 -0.006 0.000 0.966 315 D HN 0.319 nan 8.370 nan 0.000 0.456 316 V N 0.990 120.862 119.914 -0.070 0.000 2.255 316 V HA -0.246 3.876 4.120 0.003 0.000 0.247 316 V C 2.676 178.677 176.094 -0.156 0.000 1.051 316 V CA 1.994 64.227 62.300 -0.112 0.000 1.018 316 V CB -1.131 30.602 31.823 -0.150 0.000 0.641 316 V HN 0.339 nan 8.190 nan 0.000 0.445 317 A N 0.297 123.019 122.820 -0.165 0.000 1.908 317 A HA -0.251 4.071 4.320 0.003 0.000 0.218 317 A C 2.065 179.454 177.584 -0.324 0.000 1.181 317 A CA 2.126 53.991 52.037 -0.287 0.000 0.627 317 A CB -0.705 18.210 19.000 -0.142 0.000 0.818 317 A HN 0.605 nan 8.150 nan 0.000 0.445 318 N N 0.142 118.830 118.700 -0.021 0.000 2.309 318 N HA -0.051 4.691 4.740 0.003 0.000 0.182 318 N C 1.842 177.390 175.510 0.064 0.000 1.018 318 N CA 1.177 54.318 53.050 0.152 0.000 0.876 318 N CB -0.384 38.205 38.487 0.169 0.000 0.972 318 N HN 0.496 nan 8.380 nan 0.000 0.434 319 A N 0.753 123.559 122.820 -0.024 0.000 1.902 319 A HA -0.084 4.238 4.320 0.003 0.000 0.217 319 A C 2.492 180.046 177.584 -0.050 0.000 1.181 319 A CA 1.207 53.229 52.037 -0.025 0.000 0.623 319 A CB -0.675 18.295 19.000 -0.050 0.000 0.818 319 A HN 0.093 nan 8.150 nan 0.000 0.443 320 V N -1.033 118.779 119.914 -0.169 0.000 2.358 320 V HA -0.210 3.912 4.120 0.003 0.000 0.246 320 V C 2.306 178.331 176.094 -0.116 0.000 1.047 320 V CA 1.896 64.065 62.300 -0.217 0.000 1.035 320 V CB -1.037 30.556 31.823 -0.384 0.000 0.658 320 V HN 0.540 nan 8.190 nan 0.000 0.452 321 F N 0.922 120.905 119.950 0.054 0.000 2.202 321 F HA -0.130 4.398 4.527 0.003 0.000 0.301 321 F C 2.187 178.104 175.800 0.196 0.000 1.082 321 F CA 1.275 59.348 58.000 0.122 0.000 1.313 321 F CB -1.305 37.745 39.000 0.084 0.000 1.024 321 F HN 0.253 nan 8.300 nan 0.000 0.495 322 N N -0.829 118.050 118.700 0.299 0.000 2.381 322 N HA 0.007 4.749 4.740 0.003 0.000 0.182 322 N C 1.416 177.112 175.510 0.310 0.000 1.025 322 N CA 0.765 53.952 53.050 0.228 0.000 0.888 322 N CB -0.131 38.433 38.487 0.128 0.000 0.965 322 N HN 0.400 nan 8.380 nan 0.000 0.438 323 G N -0.265 108.709 108.800 0.291 0.000 2.164 323 G HA2 -0.127 3.834 3.960 0.003 0.000 0.154 323 G HA3 -0.127 3.834 3.960 0.003 0.000 0.154 323 G C -0.026 174.905 174.900 0.051 0.000 1.014 323 G CA -0.138 45.106 45.100 0.239 0.000 0.683 323 G HN 0.440 nan 8.290 nan 0.000 0.500 324 A N 0.084 122.913 122.820 0.015 0.000 2.477 324 A HA 0.554 4.875 4.320 0.003 0.000 0.246 324 A C 1.040 178.595 177.584 -0.047 0.000 1.078 324 A CA 1.126 53.153 52.037 -0.018 0.000 0.770 324 A CB 0.242 19.224 19.000 -0.031 0.000 1.011 324 A HN 0.270 nan 8.150 nan 0.000 0.494 325 D N 0.138 120.514 120.400 -0.040 0.000 2.162 325 D HA 0.053 4.695 4.640 0.003 0.000 0.203 325 D C 0.073 176.351 176.300 -0.037 0.000 0.967 325 D CA 1.353 55.328 54.000 -0.041 0.000 0.840 325 D CB 0.062 40.847 40.800 -0.024 0.000 0.972 325 D HN 0.540 nan 8.370 nan 0.000 0.482 326 C N -0.059 119.217 119.300 -0.040 0.000 2.802 326 C HA 0.722 5.184 4.460 0.003 0.000 0.307 326 C C -0.427 174.535 174.990 -0.046 0.000 1.222 326 C CA -1.172 57.826 59.018 -0.034 0.000 1.580 326 C CB 1.633 29.359 27.740 -0.024 0.000 2.119 326 C HN 0.120 nan 8.230 nan 0.000 0.479 327 V N 0.435 120.326 119.914 -0.038 0.000 2.769 327 V HA 0.797 4.918 4.120 0.003 0.000 0.312 327 V C -0.691 175.393 176.094 -0.018 0.000 1.061 327 V CA -0.637 61.639 62.300 -0.040 0.000 0.931 327 V CB 1.750 33.541 31.823 -0.054 0.000 1.010 327 V HN 0.999 nan 8.190 nan 0.000 0.433 328 M N 4.376 123.968 119.600 -0.014 0.000 2.327 328 M HA 0.668 5.150 4.480 0.003 0.000 0.298 328 M C -2.039 174.276 176.300 0.025 0.000 1.065 328 M CA -0.606 54.703 55.300 0.016 0.000 0.916 328 M CB 1.965 34.566 32.600 0.001 0.000 1.630 328 M HN 0.777 nan 8.290 nan 0.000 0.442 329 L N 3.071 124.321 121.223 0.044 0.000 2.322 329 L HA 0.540 4.882 4.340 0.003 0.000 0.279 329 L C 0.166 177.073 176.870 0.062 0.000 1.036 329 L CA -0.255 54.611 54.840 0.043 0.000 0.807 329 L CB 1.956 44.040 42.059 0.041 0.000 1.226 329 L HN 0.846 nan 8.230 nan 0.000 0.433 330 S N 0.908 116.640 115.700 0.053 0.000 3.200 330 S HA 0.168 4.640 4.470 0.003 0.000 0.173 330 S C 1.519 176.150 174.600 0.052 0.000 0.768 330 S CA 0.318 58.559 58.200 0.068 0.000 1.018 330 S CB -0.203 63.036 63.200 0.066 0.000 0.769 330 S HN 0.857 nan 8.310 nan 0.000 0.736 331 G N 1.087 109.906 108.800 0.031 0.000 2.471 331 G HA2 -0.132 3.830 3.960 0.003 0.000 0.219 331 G HA3 -0.132 3.830 3.960 0.003 0.000 0.219 331 G C 0.949 175.823 174.900 -0.044 0.000 1.125 331 G CA 0.828 45.928 45.100 -0.000 0.000 0.775 331 G HN 0.514 nan 8.290 nan 0.000 0.548 332 E N 0.248 120.427 120.200 -0.035 0.000 2.160 332 E HA -0.098 4.254 4.350 0.003 0.000 0.195 332 E C 2.679 179.274 176.600 -0.008 0.000 0.991 332 E CA 1.758 58.134 56.400 -0.039 0.000 0.810 332 E CB -0.174 29.525 29.700 -0.001 0.000 0.742 332 E HN 0.605 nan 8.360 nan 0.000 0.466 333 T N -3.113 111.451 114.554 0.017 0.000 3.000 333 T HA 0.379 4.731 4.350 0.003 0.000 0.248 333 T C 1.952 176.676 174.700 0.039 0.000 1.034 333 T CA 0.216 62.337 62.100 0.034 0.000 1.060 333 T CB 0.155 69.054 68.868 0.052 0.000 0.983 333 T HN 0.133 nan 8.240 nan 0.000 0.482 334 A N 3.147 125.995 122.820 0.045 0.000 1.897 334 A HA 0.104 4.425 4.320 0.003 0.000 0.215 334 A C 2.120 179.732 177.584 0.047 0.000 1.181 334 A CA 1.404 53.481 52.037 0.067 0.000 0.620 334 A CB -0.302 18.752 19.000 0.089 0.000 0.821 334 A HN 0.711 nan 8.150 nan 0.000 0.443 335 K N -1.586 118.823 120.400 0.015 0.000 2.517 335 K HA 0.321 4.643 4.320 0.003 0.000 0.210 335 K C 0.717 177.305 176.600 -0.020 0.000 1.166 335 K CA 0.240 56.538 56.287 0.019 0.000 1.030 335 K CB 0.127 32.651 32.500 0.041 0.000 0.974 335 K HN 0.230 nan 8.250 nan 0.000 0.585 336 G N 1.436 110.186 108.800 -0.085 0.000 2.616 336 G HA2 0.058 4.020 3.960 0.003 0.000 0.268 336 G HA3 0.058 4.020 3.960 0.003 0.000 0.268 336 G C -0.084 174.752 174.900 -0.107 0.000 1.213 336 G CA -0.559 44.434 45.100 -0.179 0.000 0.926 336 G HN 0.175 nan 8.290 nan 0.000 0.523 337 K N -1.328 118.969 120.400 -0.172 0.000 2.356 337 K HA 0.126 4.448 4.320 0.003 0.000 0.195 337 K C -0.276 175.939 176.600 -0.642 0.000 1.037 337 K CA 0.400 56.454 56.287 -0.388 0.000 1.014 337 K CB 0.095 32.312 32.500 -0.471 0.000 0.815 337 K HN 0.490 nan 8.250 nan 0.000 0.507 338 Y N -0.064 120.239 120.300 0.004 0.000 2.517 338 Y HA 0.249 4.801 4.550 0.003 0.000 0.330 338 Y C -2.103 173.803 175.900 0.011 0.000 0.917 338 Y CA -2.154 55.952 58.100 0.011 0.000 1.131 338 Y CB 1.091 39.558 38.460 0.011 0.000 1.175 338 Y HN 0.073 nan 8.280 nan 0.000 0.620 339 P HA -0.143 nan 4.420 nan 0.000 0.216 339 P C 0.896 178.249 177.300 0.087 0.000 1.153 339 P CA 1.574 64.718 63.100 0.074 0.000 0.848 339 P CB 0.608 32.333 31.700 0.042 0.000 0.787 340 N N 0.233 118.986 118.700 0.088 0.000 2.106 340 N HA -0.130 4.612 4.740 0.003 0.000 0.188 340 N C 1.730 177.297 175.510 0.095 0.000 1.029 340 N CA 1.262 54.361 53.050 0.081 0.000 0.848 340 N CB -0.684 37.845 38.487 0.069 0.000 1.007 340 N HN 0.212 nan 8.380 nan 0.000 0.423 341 E N 0.531 120.804 120.200 0.122 0.000 2.106 341 E HA -0.063 4.288 4.350 0.003 0.000 0.192 341 E C 1.955 178.625 176.600 0.117 0.000 0.984 341 E CA 0.256 56.716 56.400 0.101 0.000 0.806 341 E CB -0.401 29.349 29.700 0.083 0.000 0.750 341 E HN 0.063 nan 8.360 nan 0.000 0.458 342 V N 0.047 120.040 119.914 0.133 0.000 2.343 342 V HA -0.214 3.908 4.120 0.003 0.000 0.247 342 V C 1.941 178.104 176.094 0.114 0.000 1.051 342 V CA 1.461 63.840 62.300 0.132 0.000 1.036 342 V CB -0.079 31.808 31.823 0.106 0.000 0.654 342 V HN 0.151 nan 8.190 nan 0.000 0.451 343 V N -0.172 119.797 119.914 0.092 0.000 2.358 343 V HA -0.276 3.845 4.120 0.003 0.000 0.246 343 V C 2.466 178.609 176.094 0.081 0.000 1.047 343 V CA 2.356 64.698 62.300 0.071 0.000 1.035 343 V CB -0.717 31.144 31.823 0.063 0.000 0.658 343 V HN 0.604 nan 8.190 nan 0.000 0.452 344 Q N -1.349 118.511 119.800 0.100 0.000 2.124 344 Q HA -0.222 4.120 4.340 0.003 0.000 0.202 344 Q C 2.241 178.341 176.000 0.167 0.000 0.977 344 Q CA 1.968 57.834 55.803 0.106 0.000 0.850 344 Q CB -0.255 28.536 28.738 0.088 0.000 0.901 344 Q HN 0.704 nan 8.270 nan 0.000 0.429 345 Y N 0.564 120.865 120.300 0.002 0.000 2.220 345 Y HA -0.124 4.427 4.550 0.003 0.000 0.291 345 Y C 2.064 177.956 175.900 -0.013 0.000 1.129 345 Y CA 1.141 59.236 58.100 -0.009 0.000 1.161 345 Y CB -0.228 38.222 38.460 -0.017 0.000 0.997 345 Y HN 0.064 nan 8.280 nan 0.000 0.522 346 M N -0.652 118.942 119.600 -0.010 0.000 2.108 346 M HA -0.198 4.284 4.480 0.003 0.000 0.261 346 M C 2.281 178.525 176.300 -0.092 0.000 1.066 346 M CA 2.007 57.238 55.300 -0.115 0.000 1.107 346 M CB -0.234 32.333 32.600 -0.056 0.000 1.356 346 M HN 0.289 nan 8.290 nan 0.000 0.406 347 A N -0.050 122.758 122.820 -0.020 0.000 1.902 347 A HA -0.221 4.101 4.320 0.003 0.000 0.217 347 A C 2.070 179.638 177.584 -0.027 0.000 1.181 347 A CA 1.991 54.019 52.037 -0.015 0.000 0.623 347 A CB -0.708 18.305 19.000 0.022 0.000 0.818 347 A HN 0.559 nan 8.150 nan 0.000 0.443 348 R N -0.238 120.269 120.500 0.012 0.000 2.081 348 R HA -0.081 4.261 4.340 0.003 0.000 0.235 348 R C 1.917 178.186 176.300 -0.053 0.000 1.131 348 R CA 1.788 57.907 56.100 0.031 0.000 0.960 348 R CB -0.453 29.952 30.300 0.175 0.000 0.856 348 R HN 0.570 nan 8.270 nan 0.000 0.436 349 I N -0.198 120.268 120.570 -0.174 0.000 2.142 349 I HA -0.389 3.783 4.170 0.003 0.000 0.240 349 I C 2.439 178.440 176.117 -0.194 0.000 1.078 349 I CA 1.214 62.373 61.300 -0.234 0.000 1.343 349 I CB -0.412 37.361 38.000 -0.379 0.000 1.046 349 I HN 0.326 nan 8.210 nan 0.000 0.405 350 C N 0.345 119.535 119.300 -0.183 0.000 2.398 350 C HA -0.196 4.266 4.460 0.003 0.000 0.276 350 C C 2.766 177.654 174.990 -0.170 0.000 1.222 350 C CA 0.705 59.612 59.018 -0.185 0.000 1.746 350 C CB -1.043 26.613 27.740 -0.139 0.000 2.039 350 C HN 0.502 nan 8.230 nan 0.000 0.470 351 L N 1.400 122.549 121.223 -0.124 0.000 2.046 351 L HA -0.094 4.247 4.340 0.003 0.000 0.208 351 L C 2.493 179.307 176.870 -0.093 0.000 1.077 351 L CA 2.263 57.035 54.840 -0.113 0.000 0.747 351 L CB -0.984 41.034 42.059 -0.069 0.000 0.896 351 L HN 0.319 nan 8.230 nan 0.000 0.432 352 E N -0.118 120.039 120.200 -0.072 0.000 2.058 352 E HA -0.195 4.157 4.350 0.003 0.000 0.194 352 E C 2.096 178.675 176.600 -0.035 0.000 0.997 352 E CA 1.729 58.106 56.400 -0.038 0.000 0.801 352 E CB -0.423 29.263 29.700 -0.024 0.000 0.746 352 E HN 0.513 nan 8.360 nan 0.000 0.450 353 A N 0.543 123.278 122.820 -0.141 0.000 1.877 353 A HA -0.243 4.079 4.320 0.003 0.000 0.216 353 A C 2.274 179.785 177.584 -0.121 0.000 1.186 353 A CA 1.845 53.711 52.037 -0.284 0.000 0.620 353 A CB -0.826 17.700 19.000 -0.790 0.000 0.822 353 A HN 0.467 nan 8.150 nan 0.000 0.443 354 Q N 0.375 120.083 119.800 -0.153 0.000 2.181 354 Q HA -0.187 4.154 4.340 0.003 0.000 0.205 354 Q C 2.097 178.101 176.000 0.007 0.000 0.980 354 Q CA 2.128 57.874 55.803 -0.094 0.000 0.862 354 Q CB -0.222 28.407 28.738 -0.183 0.000 0.905 354 Q HN 0.761 nan 8.270 nan 0.000 0.429 355 S N -1.027 114.679 115.700 0.010 0.000 2.481 355 S HA 0.026 4.498 4.470 0.003 0.000 0.231 355 S C 1.698 176.386 174.600 0.146 0.000 0.996 355 S CA 0.682 58.911 58.200 0.048 0.000 0.942 355 S CB 0.094 63.305 63.200 0.019 0.000 0.768 355 S HN 0.450 nan 8.310 nan 0.000 0.520 356 A N 0.479 123.432 122.820 0.221 0.000 2.169 356 A HA 0.503 4.825 4.320 0.003 0.000 0.210 356 A C 0.826 178.643 177.584 0.388 0.000 1.168 356 A CA -0.306 51.908 52.037 0.294 0.000 0.813 356 A CB -0.275 18.905 19.000 0.301 0.000 0.861 356 A HN 0.585 nan 8.150 nan 0.000 0.481 357 L N 1.176 122.635 121.223 0.394 0.000 2.410 357 L HA 0.176 4.518 4.340 0.003 0.000 0.273 357 L C -0.145 176.806 176.870 0.136 0.000 1.144 357 L CA -0.491 54.560 54.840 0.352 0.000 0.863 357 L CB 0.395 42.641 42.059 0.312 0.000 1.140 357 L HN 0.254 nan 8.230 nan 0.000 0.463 358 N N 4.163 122.872 118.700 0.015 0.000 2.415 358 N HA 0.011 4.753 4.740 0.003 0.000 0.250 358 N C 0.662 176.254 175.510 0.136 0.000 1.127 358 N CA -0.011 52.904 53.050 -0.226 0.000 0.945 358 N CB 0.748 39.073 38.487 -0.270 0.000 1.196 358 N HN 0.632 nan 8.380 nan 0.000 0.499 359 E N 2.356 122.662 120.200 0.177 0.000 2.150 359 E HA -0.214 4.138 4.350 0.003 0.000 0.193 359 E C 0.784 177.609 176.600 0.374 0.000 0.985 359 E CA 0.807 57.383 56.400 0.292 0.000 0.814 359 E CB -0.179 29.692 29.700 0.285 0.000 0.752 359 E HN 0.711 nan 8.360 nan 0.000 0.466 360 Y N 1.538 121.911 120.300 0.122 0.000 2.207 360 Y HA -0.259 4.294 4.550 0.005 0.000 0.287 360 Y C 2.260 178.205 175.900 0.074 0.000 1.156 360 Y CA 1.135 59.171 58.100 -0.106 0.000 1.182 360 Y CB -0.140 38.120 38.460 -0.334 0.000 0.979 360 Y HN -0.185 nan 8.280 nan 0.000 0.521 361 V N -0.564 119.449 119.914 0.166 0.000 2.332 361 V HA -0.330 3.792 4.120 0.003 0.000 0.248 361 V C 2.073 178.159 176.094 -0.014 0.000 1.055 361 V CA 2.119 64.439 62.300 0.034 0.000 1.038 361 V CB -0.922 30.894 31.823 -0.011 0.000 0.651 361 V HN 0.313 nan 8.190 nan 0.000 0.450 362 F N -0.645 119.309 119.950 0.006 0.000 2.113 362 F HA -0.115 4.414 4.527 0.002 0.000 0.297 362 F C 2.170 177.968 175.800 -0.003 0.000 1.103 362 F CA 1.922 59.927 58.000 0.007 0.000 1.248 362 F CB -0.827 38.204 39.000 0.052 0.000 0.999 362 F HN 0.175 nan 8.300 nan 0.000 0.475 363 F N 1.075 121.077 119.950 0.087 0.000 2.095 363 F HA -0.269 4.260 4.527 0.003 0.000 0.298 363 F C 2.327 178.050 175.800 -0.129 0.000 1.104 363 F CA 2.109 60.111 58.000 0.002 0.000 1.232 363 F CB -0.941 37.989 39.000 -0.116 0.000 0.987 363 F HN -0.011 nan 8.300 nan 0.000 0.475 364 N N -0.512 117.883 118.700 -0.507 0.000 2.142 364 N HA -0.170 4.572 4.740 0.003 0.000 0.186 364 N C 1.923 177.227 175.510 -0.345 0.000 1.023 364 N CA 1.289 53.980 53.050 -0.598 0.000 0.852 364 N CB -0.063 38.150 38.487 -0.456 0.000 0.998 364 N HN 0.308 nan 8.380 nan 0.000 0.424 365 S N 1.102 116.666 115.700 -0.226 0.000 2.359 365 S HA -0.090 4.381 4.470 0.003 0.000 0.224 365 S C 2.014 176.524 174.600 -0.150 0.000 1.035 365 S CA 0.907 59.004 58.200 -0.171 0.000 1.018 365 S CB -0.172 62.921 63.200 -0.178 0.000 0.876 365 S HN 0.320 nan 8.310 nan 0.000 0.448 366 I N 1.102 121.590 120.570 -0.137 0.000 2.353 366 I HA -0.145 4.026 4.170 0.003 0.000 0.248 366 I C 2.500 178.575 176.117 -0.071 0.000 1.119 366 I CA 1.046 62.276 61.300 -0.116 0.000 1.417 366 I CB -0.239 37.663 38.000 -0.163 0.000 1.078 366 I HN 0.216 nan 8.210 nan 0.000 0.421 367 K N 1.502 121.817 120.400 -0.141 0.000 2.097 367 K HA -0.168 4.154 4.320 0.003 0.000 0.206 367 K C 2.019 178.541 176.600 -0.130 0.000 1.049 367 K CA 1.346 57.548 56.287 -0.141 0.000 0.933 367 K CB 0.081 32.266 32.500 -0.525 0.000 0.717 367 K HN 0.171 nan 8.250 nan 0.000 0.442 368 K N 0.330 120.634 120.400 -0.159 0.000 2.362 368 K HA -0.056 4.266 4.320 0.003 0.000 0.200 368 K C 1.664 178.217 176.600 -0.077 0.000 1.046 368 K CA 0.666 56.884 56.287 -0.115 0.000 0.952 368 K CB 0.092 32.523 32.500 -0.115 0.000 0.753 368 K HN 0.220 nan 8.250 nan 0.000 0.466 369 L N 0.951 122.137 121.223 -0.062 0.000 2.558 369 L HA -0.017 4.325 4.340 0.003 0.000 0.225 369 L C 0.399 177.269 176.870 -0.000 0.000 1.128 369 L CA 0.082 54.902 54.840 -0.034 0.000 0.868 369 L CB 0.047 42.083 42.059 -0.038 0.000 1.006 369 L HN 0.072 nan 8.230 nan 0.000 0.454 370 Q N 0.261 120.065 119.800 0.007 0.000 2.297 370 Q HA 0.066 4.407 4.340 0.003 0.000 0.267 370 Q C -0.489 175.536 176.000 0.041 0.000 1.006 370 Q CA 0.344 56.173 55.803 0.044 0.000 0.896 370 Q CB 0.605 29.379 28.738 0.059 0.000 1.186 370 Q HN 0.191 nan 8.270 nan 0.000 0.392 371 H N 1.791 120.856 119.070 -0.007 0.000 2.652 371 H HA 0.206 4.764 4.556 0.003 0.000 0.349 371 H C -0.347 174.975 175.328 -0.010 0.000 1.099 371 H CA -0.355 55.686 56.048 -0.012 0.000 1.417 371 H CB 0.591 30.346 29.762 -0.012 0.000 1.457 371 H HN 0.362 nan 8.280 nan 0.000 0.568 372 I N 6.894 127.399 120.570 -0.109 0.000 2.359 372 I HA 0.210 4.382 4.170 0.003 0.000 0.294 372 I C -2.170 174.004 176.117 0.095 0.000 0.987 372 I CA -3.253 58.034 61.300 -0.023 0.000 1.225 372 I CB 0.941 38.888 38.000 -0.088 0.000 1.366 372 I HN 0.589 nan 8.210 nan 0.000 0.466 373 P HA 0.309 nan 4.420 nan 0.000 0.278 373 P C -0.660 176.672 177.300 0.053 0.000 1.238 373 P CA -0.539 62.590 63.100 0.047 0.000 0.794 373 P CB 1.025 32.746 31.700 0.035 0.000 0.955 374 M N 1.162 120.781 119.600 0.032 0.000 2.247 374 M HA 0.201 4.682 4.480 0.003 0.000 0.326 374 M C 1.224 177.535 176.300 0.017 0.000 1.134 374 M CA -0.248 55.071 55.300 0.031 0.000 1.136 374 M CB 0.745 33.359 32.600 0.023 0.000 1.454 374 M HN 0.392 nan 8.290 nan 0.000 0.467 375 S N 1.020 116.723 115.700 0.005 0.000 2.614 375 S HA 0.428 4.900 4.470 0.003 0.000 0.265 375 S C 0.966 175.558 174.600 -0.013 0.000 1.303 375 S CA -0.320 57.865 58.200 -0.024 0.000 1.000 375 S CB 1.238 64.400 63.200 -0.065 0.000 0.935 375 S HN 0.748 nan 8.310 nan 0.000 0.551 376 A N 1.590 124.403 122.820 -0.012 0.000 1.908 376 A HA -0.158 4.164 4.320 0.003 0.000 0.218 376 A C 1.860 179.519 177.584 0.125 0.000 1.181 376 A CA 1.925 54.009 52.037 0.079 0.000 0.627 376 A CB -1.345 17.774 19.000 0.199 0.000 0.818 376 A HN 1.007 nan 8.150 nan 0.000 0.445 377 D N -0.163 120.251 120.400 0.023 0.000 2.117 377 D HA -0.200 4.442 4.640 0.003 0.000 0.197 377 D C 1.629 177.999 176.300 0.117 0.000 0.987 377 D CA 1.639 55.732 54.000 0.155 0.000 0.829 377 D CB -0.769 40.032 40.800 0.001 0.000 0.961 377 D HN 0.424 nan 8.370 nan 0.000 0.460 378 E N 0.745 120.988 120.200 0.072 0.000 2.077 378 E HA -0.052 4.299 4.350 0.003 0.000 0.193 378 E C 2.100 178.712 176.600 0.019 0.000 0.989 378 E CA 1.690 58.151 56.400 0.102 0.000 0.800 378 E CB -0.594 29.163 29.700 0.095 0.000 0.746 378 E HN 0.351 nan 8.360 nan 0.000 0.452 379 A N -0.260 122.569 122.820 0.015 0.000 1.898 379 A HA -0.117 4.205 4.320 0.003 0.000 0.216 379 A C 2.489 180.059 177.584 -0.024 0.000 1.181 379 A CA 1.509 53.537 52.037 -0.015 0.000 0.620 379 A CB -0.695 18.310 19.000 0.008 0.000 0.819 379 A HN 0.187 nan 8.150 nan 0.000 0.442 380 V N -0.813 119.113 119.914 0.020 0.000 2.307 380 V HA -0.303 3.819 4.120 0.003 0.000 0.245 380 V C 2.685 178.769 176.094 -0.017 0.000 1.045 380 V CA 2.113 64.419 62.300 0.010 0.000 1.024 380 V CB -0.938 30.919 31.823 0.056 0.000 0.651 380 V HN 0.717 nan 8.190 nan 0.000 0.449 381 C N 0.529 119.832 119.300 0.006 0.000 2.453 381 C HA -0.118 4.344 4.460 0.003 0.000 0.277 381 C C 3.250 178.160 174.990 -0.133 0.000 1.262 381 C CA 1.360 60.384 59.018 0.010 0.000 1.718 381 C CB -1.096 26.726 27.740 0.136 0.000 2.031 381 C HN 0.763 nan 8.230 nan 0.000 0.480 382 S N 1.588 117.034 115.700 -0.423 0.000 2.382 382 S HA -0.171 4.301 4.470 0.003 0.000 0.228 382 S C 1.840 176.370 174.600 -0.116 0.000 1.027 382 S CA 1.842 59.631 58.200 -0.686 0.000 0.991 382 S CB -0.823 61.820 63.200 -0.928 0.000 0.823 382 S HN 0.737 nan 8.310 nan 0.000 0.469 383 S N 2.476 118.122 115.700 -0.090 0.000 2.406 383 S HA 0.192 4.664 4.470 0.003 0.000 0.228 383 S C 2.116 176.697 174.600 -0.031 0.000 1.020 383 S CA 0.750 58.940 58.200 -0.016 0.000 0.965 383 S CB -0.844 62.344 63.200 -0.020 0.000 0.798 383 S HN 0.761 nan 8.310 nan 0.000 0.488 384 A N 1.518 124.307 122.820 -0.052 0.000 1.908 384 A HA 0.007 4.329 4.320 0.003 0.000 0.218 384 A C 2.412 179.945 177.584 -0.085 0.000 1.181 384 A CA 1.934 53.932 52.037 -0.064 0.000 0.627 384 A CB -1.244 17.724 19.000 -0.053 0.000 0.818 384 A HN 0.513 nan 8.150 nan 0.000 0.445 385 V N 0.997 120.862 119.914 -0.081 0.000 2.358 385 V HA -0.264 3.858 4.120 0.003 0.000 0.246 385 V C 2.453 178.371 176.094 -0.293 0.000 1.047 385 V CA 2.036 64.231 62.300 -0.175 0.000 1.035 385 V CB -1.019 30.754 31.823 -0.084 0.000 0.658 385 V HN 0.743 nan 8.190 nan 0.000 0.452 386 N N 0.325 118.902 118.700 -0.205 0.000 2.104 386 N HA -0.187 4.555 4.740 0.003 0.000 0.190 386 N C 1.925 177.432 175.510 -0.005 0.000 1.024 386 N CA 1.894 54.904 53.050 -0.066 0.000 0.853 386 N CB 0.011 38.622 38.487 0.208 0.000 1.008 386 N HN 0.464 nan 8.380 nan 0.000 0.424 387 S N 0.195 115.867 115.700 -0.046 0.000 2.399 387 S HA -0.072 4.399 4.470 0.003 0.000 0.231 387 S C 2.129 176.671 174.600 -0.097 0.000 1.022 387 S CA 0.713 58.872 58.200 -0.067 0.000 0.983 387 S CB -0.203 62.941 63.200 -0.094 0.000 0.803 387 S HN 0.179 nan 8.310 nan 0.000 0.480 388 V N 0.563 120.387 119.914 -0.151 0.000 2.255 388 V HA -0.227 3.895 4.120 0.003 0.000 0.247 388 V C 1.925 177.900 176.094 -0.197 0.000 1.051 388 V CA 1.799 63.967 62.300 -0.219 0.000 1.018 388 V CB -0.846 30.760 31.823 -0.362 0.000 0.641 388 V HN 0.493 nan 8.190 nan 0.000 0.445 389 Y N 0.355 120.601 120.300 -0.090 0.000 2.263 389 Y HA -0.122 4.429 4.550 0.002 0.000 0.292 389 Y C 2.564 178.450 175.900 -0.024 0.000 1.130 389 Y CA 1.425 59.504 58.100 -0.036 0.000 1.179 389 Y CB -0.300 38.180 38.460 0.032 0.000 0.998 389 Y HN 0.307 nan 8.280 nan 0.000 0.532 390 E N -0.730 119.541 120.200 0.118 0.000 2.150 390 E HA -0.142 4.210 4.350 0.003 0.000 0.193 390 E C 1.791 178.408 176.600 0.028 0.000 0.985 390 E CA 1.710 58.148 56.400 0.063 0.000 0.814 390 E CB -0.107 29.617 29.700 0.040 0.000 0.752 390 E HN 0.509 nan 8.360 nan 0.000 0.466 391 T N -2.337 112.214 114.554 -0.004 0.000 3.069 391 T HA 0.178 4.530 4.350 0.003 0.000 0.252 391 T C 0.412 175.173 174.700 0.101 0.000 1.053 391 T CA -0.311 61.797 62.100 0.012 0.000 0.964 391 T CB 0.043 68.817 68.868 -0.157 0.000 1.005 391 T HN -0.019 nan 8.240 nan 0.000 0.532 392 K N 1.091 121.523 120.400 0.053 0.000 3.148 392 K HA -0.118 4.204 4.320 0.003 0.000 0.267 392 K C 0.338 176.974 176.600 0.059 0.000 0.996 392 K CA 0.049 56.364 56.287 0.046 0.000 0.737 392 K CB -2.200 30.339 32.500 0.065 0.000 1.308 392 K HN 0.725 nan 8.250 nan 0.000 0.470 393 A N 0.935 123.774 122.820 0.031 0.000 2.425 393 A HA 0.115 4.436 4.320 0.003 0.000 0.242 393 A C 0.957 178.534 177.584 -0.012 0.000 1.077 393 A CA 0.136 52.205 52.037 0.055 0.000 0.781 393 A CB 0.362 19.366 19.000 0.007 0.000 1.020 393 A HN 0.389 nan 8.150 nan 0.000 0.494 394 K N -0.110 120.295 120.400 0.008 0.000 2.358 394 K HA 0.422 4.744 4.320 0.003 0.000 0.200 394 K C 0.063 176.624 176.600 -0.064 0.000 1.030 394 K CA 0.780 57.054 56.287 -0.021 0.000 1.097 394 K CB 0.549 33.061 32.500 0.021 0.000 0.862 394 K HN 0.803 nan 8.250 nan 0.000 0.534 395 A N 0.757 123.546 122.820 -0.053 0.000 2.610 395 A HA 0.673 4.995 4.320 0.003 0.000 0.291 395 A C -1.486 176.062 177.584 -0.061 0.000 1.086 395 A CA -0.802 51.187 52.037 -0.080 0.000 0.677 395 A CB 1.206 20.225 19.000 0.031 0.000 1.278 395 A HN 0.014 nan 8.150 nan 0.000 0.414 396 M N 0.913 120.472 119.600 -0.070 0.000 2.528 396 M HA 0.579 5.060 4.480 0.003 0.000 0.321 396 M C -1.197 175.104 176.300 0.000 0.000 1.153 396 M CA -0.893 54.383 55.300 -0.040 0.000 0.951 396 M CB 2.109 34.674 32.600 -0.059 0.000 1.705 396 M HN 0.357 nan 8.290 nan 0.000 0.451 397 V N 3.049 122.971 119.914 0.013 0.000 2.448 397 V HA 0.515 4.637 4.120 0.003 0.000 0.295 397 V C -0.712 175.397 176.094 0.024 0.000 1.025 397 V CA -0.693 61.626 62.300 0.031 0.000 0.859 397 V CB 2.138 33.988 31.823 0.045 0.000 0.988 397 V HN 0.635 nan 8.190 nan 0.000 0.431 398 V N 6.345 126.274 119.914 0.025 0.000 2.407 398 V HA 0.417 4.539 4.120 0.003 0.000 0.291 398 V C -0.476 175.640 176.094 0.036 0.000 1.018 398 V CA -0.645 61.675 62.300 0.034 0.000 0.842 398 V CB 1.623 33.464 31.823 0.030 0.000 0.996 398 V HN 0.581 nan 8.190 nan 0.000 0.426 399 L N 4.341 125.599 121.223 0.060 0.000 2.315 399 L HA 0.568 4.910 4.340 0.003 0.000 0.283 399 L C 0.420 177.304 176.870 0.024 0.000 1.089 399 L CA 0.857 55.705 54.840 0.014 0.000 0.833 399 L CB 1.220 43.259 42.059 -0.033 0.000 1.170 399 L HN 0.730 nan 8.230 nan 0.000 0.442 400 S N 2.901 118.612 115.700 0.018 0.000 2.668 400 S HA 0.443 4.915 4.470 0.003 0.000 0.277 400 S C 0.470 175.091 174.600 0.035 0.000 1.170 400 S CA -0.709 57.510 58.200 0.033 0.000 0.994 400 S CB 0.677 63.903 63.200 0.043 0.000 1.051 400 S HN 0.606 nan 8.310 nan 0.000 0.484 401 N N 2.180 120.901 118.700 0.035 0.000 2.305 401 N HA -0.026 4.716 4.740 0.003 0.000 0.179 401 N C 1.782 177.323 175.510 0.051 0.000 1.019 401 N CA 1.799 54.877 53.050 0.047 0.000 0.869 401 N CB -0.281 38.229 38.487 0.039 0.000 1.000 401 N HN 0.820 nan 8.380 nan 0.000 0.431 402 T N -3.280 111.302 114.554 0.046 0.000 3.065 402 T HA 0.289 4.641 4.350 0.003 0.000 0.252 402 T C 1.399 176.124 174.700 0.041 0.000 1.099 402 T CA 0.782 62.907 62.100 0.042 0.000 1.063 402 T CB 0.303 69.195 68.868 0.041 0.000 0.948 402 T HN 0.275 nan 8.240 nan 0.000 0.506 403 G N 1.768 110.595 108.800 0.045 0.000 2.176 403 G HA2 -0.357 3.604 3.960 0.003 0.000 0.253 403 G HA3 -0.357 3.604 3.960 0.003 0.000 0.253 403 G C 0.916 175.845 174.900 0.048 0.000 0.979 403 G CA 0.571 45.697 45.100 0.043 0.000 0.641 403 G HN 0.622 nan 8.290 nan 0.000 0.530 404 R N 1.223 121.755 120.500 0.054 0.000 2.080 404 R HA -0.129 4.213 4.340 0.003 0.000 0.236 404 R C 3.007 179.352 176.300 0.075 0.000 1.137 404 R CA 2.749 58.885 56.100 0.060 0.000 0.943 404 R CB -0.414 29.926 30.300 0.067 0.000 0.846 404 R HN 0.746 nan 8.270 nan 0.000 0.431 405 S N -0.246 115.507 115.700 0.088 0.000 2.428 405 S HA -0.000 4.471 4.470 0.003 0.000 0.230 405 S C 2.108 176.758 174.600 0.084 0.000 1.014 405 S CA 0.713 58.974 58.200 0.102 0.000 0.957 405 S CB -0.045 63.221 63.200 0.110 0.000 0.784 405 S HN 0.463 nan 8.310 nan 0.000 0.499 406 A N 2.522 125.381 122.820 0.065 0.000 1.902 406 A HA -0.000 4.322 4.320 0.003 0.000 0.217 406 A C 2.404 180.022 177.584 0.057 0.000 1.181 406 A CA 1.188 53.257 52.037 0.054 0.000 0.623 406 A CB -0.549 18.475 19.000 0.040 0.000 0.818 406 A HN 0.543 nan 8.150 nan 0.000 0.443 407 R N -1.346 119.187 120.500 0.055 0.000 2.115 407 R HA -0.033 4.309 4.340 0.003 0.000 0.230 407 R C 1.992 178.328 176.300 0.060 0.000 1.111 407 R CA 1.140 57.268 56.100 0.047 0.000 0.976 407 R CB -0.425 29.897 30.300 0.036 0.000 0.870 407 R HN 0.454 nan 8.270 nan 0.000 0.445 408 L N 0.520 121.795 121.223 0.086 0.000 2.056 408 L HA -0.122 4.219 4.340 0.003 0.000 0.207 408 L C 2.073 179.073 176.870 0.216 0.000 1.078 408 L CA 1.432 56.353 54.840 0.135 0.000 0.749 408 L CB -0.201 41.949 42.059 0.151 0.000 0.901 408 L HN -0.102 nan 8.230 nan 0.000 0.433 409 V N -0.313 119.705 119.914 0.174 0.000 2.343 409 V HA -0.276 3.846 4.120 0.003 0.000 0.247 409 V C 2.719 178.916 176.094 0.172 0.000 1.051 409 V CA 1.569 63.981 62.300 0.186 0.000 1.036 409 V CB -1.197 30.686 31.823 0.100 0.000 0.654 409 V HN 0.565 nan 8.190 nan 0.000 0.451 410 A N -0.215 122.665 122.820 0.100 0.000 1.972 410 A HA -0.263 4.058 4.320 0.003 0.000 0.219 410 A C 2.330 179.946 177.584 0.053 0.000 1.169 410 A CA 2.058 54.134 52.037 0.066 0.000 0.635 410 A CB -0.527 18.495 19.000 0.036 0.000 0.810 410 A HN 0.545 nan 8.150 nan 0.000 0.446 411 K N -1.392 119.024 120.400 0.026 0.000 2.113 411 K HA -0.215 4.107 4.320 0.003 0.000 0.208 411 K C 1.333 177.872 176.600 -0.102 0.000 1.047 411 K CA 1.907 58.144 56.287 -0.084 0.000 0.928 411 K CB -0.334 32.047 32.500 -0.198 0.000 0.716 411 K HN 0.550 nan 8.250 nan 0.000 0.446 412 Y N 0.714 121.107 120.300 0.155 0.000 2.529 412 Y HA 0.146 4.698 4.550 0.003 0.000 0.290 412 Y C 0.013 176.098 175.900 0.309 0.000 1.177 412 Y CA 0.227 58.498 58.100 0.286 0.000 1.305 412 Y CB 0.336 39.017 38.460 0.368 0.000 1.047 412 Y HN 0.005 nan 8.280 nan 0.000 0.522 413 R N -0.341 120.309 120.500 0.250 0.000 3.152 413 R HA -0.143 4.199 4.340 0.003 0.000 0.252 413 R C -2.960 173.473 176.300 0.221 0.000 0.930 413 R CA 0.287 56.494 56.100 0.178 0.000 0.642 413 R CB -2.026 28.367 30.300 0.155 0.000 1.205 413 R HN 0.271 nan 8.270 nan 0.000 0.452 414 P HA -0.006 nan 4.420 nan 0.000 0.272 414 P C 0.157 177.396 177.300 -0.102 0.000 1.240 414 P CA -0.151 62.863 63.100 -0.143 0.000 0.791 414 P CB 0.446 32.037 31.700 -0.182 0.000 0.978 415 N N -0.012 118.502 118.700 -0.310 0.000 2.455 415 N HA 0.129 4.871 4.740 0.003 0.000 0.258 415 N C -0.145 175.355 175.510 -0.018 0.000 1.158 415 N CA -0.550 52.481 53.050 -0.030 0.000 0.893 415 N CB -1.265 37.269 38.487 0.079 0.000 1.173 415 N HN 0.450 nan 8.380 nan 0.000 0.503 416 C N -3.186 116.051 119.300 -0.104 0.000 3.236 416 C HA 0.753 5.215 4.460 0.003 0.000 0.312 416 C C -3.008 171.666 174.990 -0.527 0.000 1.374 416 C CA -2.000 56.866 59.018 -0.253 0.000 1.455 416 C CB 1.458 29.052 27.740 -0.242 0.000 1.834 416 C HN 0.045 nan 8.230 nan 0.000 0.460 417 P HA 0.389 nan 4.420 nan 0.000 0.268 417 P C -0.808 176.251 177.300 -0.401 0.000 1.205 417 P CA 0.347 62.848 63.100 -0.998 0.000 0.771 417 P CB 0.255 31.122 31.700 -1.388 0.000 0.858 418 I N 2.207 122.646 120.570 -0.219 0.000 2.377 418 I HA 0.262 4.434 4.170 0.003 0.000 0.293 418 I C -0.347 175.765 176.117 -0.009 0.000 0.987 418 I CA -0.902 60.349 61.300 -0.082 0.000 1.185 418 I CB 1.719 39.695 38.000 -0.039 0.000 1.341 418 I HN -0.043 nan 8.210 nan 0.000 0.455 419 V N 5.834 125.766 119.914 0.029 0.000 2.357 419 V HA 0.212 4.334 4.120 0.003 0.000 0.284 419 V C -0.254 175.835 176.094 -0.008 0.000 1.018 419 V CA -0.596 61.728 62.300 0.038 0.000 0.841 419 V CB 1.509 33.412 31.823 0.135 0.000 0.991 419 V HN 0.869 nan 8.190 nan 0.000 0.437 420 C N 6.962 126.239 119.300 -0.038 0.000 2.307 420 C HA 0.738 5.199 4.460 0.003 0.000 0.340 420 C C 0.021 174.989 174.990 -0.037 0.000 1.275 420 C CA -0.241 58.765 59.018 -0.020 0.000 1.811 420 C CB 0.233 27.971 27.740 -0.003 0.000 2.372 420 C HN 0.692 nan 8.230 nan 0.000 0.531 421 V N 6.531 126.434 119.914 -0.018 0.000 2.370 421 V HA 0.649 4.771 4.120 0.003 0.000 0.283 421 V C 0.458 176.559 176.094 0.011 0.000 1.023 421 V CA 0.076 62.368 62.300 -0.013 0.000 0.857 421 V CB 1.476 33.273 31.823 -0.043 0.000 0.985 421 V HN 1.005 nan 8.190 nan 0.000 0.443 422 T N 1.826 116.421 114.554 0.067 0.000 2.903 422 T HA 0.397 4.748 4.350 0.003 0.000 0.299 422 T C 0.712 175.514 174.700 0.170 0.000 1.093 422 T CA 0.266 62.426 62.100 0.100 0.000 1.002 422 T CB 1.966 70.899 68.868 0.108 0.000 1.127 422 T HN 0.817 nan 8.240 nan 0.000 0.488 423 T N 0.816 115.467 114.554 0.161 0.000 3.122 423 T HA 0.381 4.733 4.350 0.003 0.000 0.250 423 T C 0.522 175.437 174.700 0.358 0.000 1.067 423 T CA -0.223 61.991 62.100 0.189 0.000 0.966 423 T CB -0.139 68.816 68.868 0.144 0.000 1.002 423 T HN 0.466 nan 8.240 nan 0.000 0.542 424 R N 0.477 121.167 120.500 0.317 0.000 2.439 424 R HA 0.531 4.873 4.340 0.003 0.000 0.310 424 R C 0.585 176.962 176.300 0.129 0.000 0.955 424 R CA -0.573 55.660 56.100 0.221 0.000 0.853 424 R CB 1.640 32.007 30.300 0.111 0.000 1.171 424 R HN 0.116 nan 8.270 nan 0.000 0.449 425 L N 1.937 123.107 121.223 -0.088 0.000 2.131 425 L HA -0.224 4.118 4.340 0.003 0.000 0.210 425 L C 2.496 179.291 176.870 -0.125 0.000 1.092 425 L CA 1.492 56.161 54.840 -0.285 0.000 0.759 425 L CB -0.161 41.610 42.059 -0.481 0.000 0.903 425 L HN 0.689 nan 8.230 nan 0.000 0.435 426 Q N -0.595 119.162 119.800 -0.071 0.000 2.170 426 Q HA -0.183 4.159 4.340 0.003 0.000 0.203 426 Q C 2.007 177.996 176.000 -0.018 0.000 0.976 426 Q CA 1.882 57.657 55.803 -0.046 0.000 0.858 426 Q CB 0.102 28.820 28.738 -0.033 0.000 0.907 426 Q HN 0.393 nan 8.270 nan 0.000 0.433 427 T N -0.411 114.148 114.554 0.008 0.000 2.737 427 T HA -0.166 4.186 4.350 0.003 0.000 0.265 427 T C 1.887 176.598 174.700 0.019 0.000 1.038 427 T CA 1.278 63.393 62.100 0.025 0.000 1.144 427 T CB -0.469 68.429 68.868 0.050 0.000 0.866 427 T HN 0.446 nan 8.240 nan 0.000 0.434 428 C N 1.492 120.802 119.300 0.017 0.000 2.385 428 C HA -0.107 4.355 4.460 0.003 0.000 0.275 428 C C 2.868 177.853 174.990 -0.008 0.000 1.207 428 C CA 0.709 59.729 59.018 0.003 0.000 1.760 428 C CB -1.079 26.653 27.740 -0.012 0.000 2.051 428 C HN 0.545 nan 8.230 nan 0.000 0.467 429 R N 0.202 120.688 120.500 -0.025 0.000 2.066 429 R HA -0.120 4.221 4.340 0.003 0.000 0.232 429 R C 2.330 178.629 176.300 -0.002 0.000 1.131 429 R CA 1.261 57.349 56.100 -0.020 0.000 0.955 429 R CB -0.402 29.874 30.300 -0.040 0.000 0.851 429 R HN 0.659 nan 8.270 nan 0.000 0.432 430 Q N 0.520 120.320 119.800 0.000 0.000 2.224 430 Q HA -0.052 4.290 4.340 0.003 0.000 0.203 430 Q C 1.948 177.964 176.000 0.027 0.000 0.970 430 Q CA 0.850 56.661 55.803 0.014 0.000 0.865 430 Q CB 0.058 28.802 28.738 0.012 0.000 0.922 430 Q HN 0.345 nan 8.270 nan 0.000 0.445 431 L N 0.872 122.109 121.223 0.024 0.000 2.551 431 L HA -0.100 4.242 4.340 0.003 0.000 0.228 431 L C 1.148 178.039 176.870 0.035 0.000 1.153 431 L CA 0.010 54.868 54.840 0.029 0.000 0.851 431 L CB -0.234 41.840 42.059 0.025 0.000 0.959 431 L HN 0.213 nan 8.230 nan 0.000 0.451 432 N N 0.901 119.622 118.700 0.036 0.000 2.519 432 N HA -0.145 4.596 4.740 0.003 0.000 0.186 432 N C 1.490 177.032 175.510 0.054 0.000 1.062 432 N CA 1.072 54.149 53.050 0.045 0.000 0.910 432 N CB -0.160 38.353 38.487 0.043 0.000 0.958 432 N HN 0.583 nan 8.380 nan 0.000 0.445 433 I N -3.821 116.782 120.570 0.056 0.000 3.904 433 I HA 0.247 4.419 4.170 0.003 0.000 0.333 433 I C -0.395 175.743 176.117 0.034 0.000 1.361 433 I CA -0.069 61.265 61.300 0.057 0.000 1.116 433 I CB 0.127 38.178 38.000 0.085 0.000 1.028 433 I HN -0.301 nan 8.210 nan 0.000 0.398 434 T N 2.824 117.397 114.554 0.032 0.000 2.771 434 T HA 0.360 4.712 4.350 0.003 0.000 0.281 434 T C -0.195 174.518 174.700 0.022 0.000 0.982 434 T CA -0.433 61.680 62.100 0.022 0.000 0.978 434 T CB 1.388 70.271 68.868 0.026 0.000 0.930 434 T HN 0.397 nan 8.240 nan 0.000 0.447 435 Q N 1.772 121.577 119.800 0.007 0.000 2.364 435 Q HA 0.491 4.832 4.340 0.003 0.000 0.267 435 Q C 1.166 177.186 176.000 0.034 0.000 0.999 435 Q CA 0.416 56.224 55.803 0.008 0.000 0.886 435 Q CB 0.009 28.727 28.738 -0.034 0.000 1.243 435 Q HN 0.845 nan 8.270 nan 0.000 0.415 436 G N 0.324 109.171 108.800 0.078 0.000 2.176 436 G HA2 -0.208 3.754 3.960 0.003 0.000 0.253 436 G HA3 -0.208 3.754 3.960 0.003 0.000 0.253 436 G C -0.209 174.733 174.900 0.069 0.000 0.979 436 G CA -0.024 45.150 45.100 0.123 0.000 0.641 436 G HN 0.698 nan 8.290 nan 0.000 0.530 437 V N 0.410 120.361 119.914 0.062 0.000 2.581 437 V HA 0.699 4.821 4.120 0.003 0.000 0.303 437 V C 0.035 176.169 176.094 0.067 0.000 1.041 437 V CA -0.685 61.641 62.300 0.043 0.000 0.907 437 V CB 1.878 33.720 31.823 0.032 0.000 0.994 437 V HN 0.345 nan 8.190 nan 0.000 0.442 438 E N 1.497 121.734 120.200 0.062 0.000 2.248 438 E HA 0.585 4.937 4.350 0.003 0.000 0.267 438 E C -1.203 175.335 176.600 -0.103 0.000 0.877 438 E CA -0.468 55.962 56.400 0.051 0.000 0.759 438 E CB 2.272 32.112 29.700 0.234 0.000 1.182 438 E HN 0.645 nan 8.360 nan 0.000 0.418 439 S N 1.175 116.795 115.700 -0.134 0.000 2.509 439 S HA 0.493 4.965 4.470 0.003 0.000 0.297 439 S C -0.693 173.755 174.600 -0.253 0.000 1.118 439 S CA -0.710 57.404 58.200 -0.144 0.000 1.074 439 S CB 1.470 64.647 63.200 -0.038 0.000 1.038 439 S HN 0.227 nan 8.310 nan 0.000 0.498 440 V N 3.708 123.497 119.914 -0.208 0.000 2.444 440 V HA 0.394 4.516 4.120 0.003 0.000 0.294 440 V C -0.772 175.361 176.094 0.065 0.000 1.022 440 V CA -0.760 61.443 62.300 -0.161 0.000 0.850 440 V CB 1.111 32.789 31.823 -0.241 0.000 0.992 440 V HN 0.834 nan 8.190 nan 0.000 0.426 441 F N 6.274 126.205 119.950 -0.032 0.000 2.438 441 F HA 0.526 5.054 4.527 0.003 0.000 0.356 441 F C -0.647 175.200 175.800 0.078 0.000 1.099 441 F CA -1.276 56.736 58.000 0.020 0.000 1.185 441 F CB 0.672 39.669 39.000 -0.006 0.000 1.115 441 F HN 0.431 nan 8.300 nan 0.000 0.526 442 F N 6.907 126.522 119.950 -0.559 0.000 2.375 442 F HA 0.252 4.780 4.527 0.003 0.000 0.361 442 F C -0.092 175.145 175.800 -0.937 0.000 1.117 442 F CA -0.845 56.820 58.000 -0.559 0.000 1.037 442 F CB 0.261 39.111 39.000 -0.250 0.000 1.192 442 F HN 0.413 nan 8.300 nan 0.000 0.452 443 D N 5.388 124.989 120.400 -1.332 0.000 2.416 443 D HA 0.171 4.812 4.640 0.003 0.000 0.240 443 D C 1.029 176.986 176.300 -0.573 0.000 1.250 443 D CA 0.341 53.746 54.000 -0.993 0.000 0.967 443 D CB 1.221 41.669 40.800 -0.587 0.000 1.059 443 D HN 0.719 nan 8.370 nan 0.000 0.512 444 A N 3.921 126.579 122.820 -0.270 0.000 2.019 444 A HA -0.169 4.153 4.320 0.003 0.000 0.219 444 A C 1.710 179.271 177.584 -0.038 0.000 1.164 444 A CA 1.022 53.037 52.037 -0.036 0.000 0.644 444 A CB 0.058 19.142 19.000 0.139 0.000 0.805 444 A HN 0.443 nan 8.150 nan 0.000 0.449 445 D N -0.197 120.179 120.400 -0.039 0.000 2.077 445 D HA -0.111 4.531 4.640 0.003 0.000 0.196 445 D C 1.791 178.037 176.300 -0.090 0.000 0.986 445 D CA 1.531 55.514 54.000 -0.028 0.000 0.829 445 D CB -0.340 40.465 40.800 0.009 0.000 0.983 445 D HN 0.356 nan 8.370 nan 0.000 0.453 446 K N -0.190 120.133 120.400 -0.128 0.000 2.442 446 K HA 0.075 4.397 4.320 0.003 0.000 0.198 446 K C 1.346 177.824 176.600 -0.203 0.000 1.042 446 K CA 0.563 56.762 56.287 -0.147 0.000 0.958 446 K CB 0.106 32.520 32.500 -0.144 0.000 0.766 446 K HN 0.128 nan 8.250 nan 0.000 0.474 447 L N -2.250 118.816 121.223 -0.261 0.000 3.327 447 L HA 0.329 4.670 4.340 0.003 0.000 0.299 447 L C 0.367 177.155 176.870 -0.136 0.000 1.201 447 L CA -0.193 54.475 54.840 -0.287 0.000 1.059 447 L CB 1.143 42.829 42.059 -0.621 0.000 1.488 447 L HN 0.238 nan 8.230 nan 0.000 0.609 448 G N -0.177 108.544 108.800 -0.131 0.000 2.612 448 G HA2 -0.179 3.782 3.960 0.003 0.000 0.686 448 G HA3 -0.179 3.782 3.960 0.003 0.000 0.686 448 G C -0.110 174.773 174.900 -0.028 0.000 1.274 448 G CA -0.361 44.632 45.100 -0.178 0.000 0.849 448 G HN 0.162 nan 8.290 nan 0.000 0.595 449 H N 0.263 119.398 119.070 0.107 0.000 2.547 449 H HA 0.085 4.643 4.556 0.003 0.000 0.272 449 H C 1.496 176.864 175.328 0.067 0.000 0.989 449 H CA 1.027 57.127 56.048 0.086 0.000 1.214 449 H CB -0.040 29.744 29.762 0.036 0.000 1.389 449 H HN 0.824 nan 8.280 nan 0.000 0.577 450 D N 2.053 122.545 120.400 0.153 0.000 2.704 450 D HA -0.167 4.475 4.640 0.003 0.000 0.232 450 D C 1.366 177.630 176.300 -0.059 0.000 1.183 450 D CA 0.705 54.725 54.000 0.033 0.000 0.647 450 D CB -0.345 40.416 40.800 -0.065 0.000 1.013 450 D HN 0.575 nan 8.370 nan 0.000 0.415 451 E N -0.668 119.528 120.200 -0.008 0.000 2.478 451 E HA -0.035 4.317 4.350 0.003 0.000 0.198 451 E C 2.003 178.543 176.600 -0.101 0.000 1.046 451 E CA 1.217 57.588 56.400 -0.049 0.000 0.870 451 E CB -0.765 28.930 29.700 -0.009 0.000 0.818 451 E HN 0.490 nan 8.360 nan 0.000 0.527 452 G N 0.985 109.712 108.800 -0.121 0.000 2.572 452 G HA2 -0.133 3.828 3.960 0.003 0.000 0.216 452 G HA3 -0.133 3.828 3.960 0.003 0.000 0.216 452 G C 0.614 175.393 174.900 -0.201 0.000 1.133 452 G CA 0.385 45.398 45.100 -0.145 0.000 0.791 452 G HN 0.252 nan 8.290 nan 0.000 0.538 453 K N -1.123 119.120 120.400 -0.261 0.000 3.587 453 K HA -0.212 4.110 4.320 0.003 0.000 0.294 453 K C 1.508 177.932 176.600 -0.294 0.000 1.279 453 K CA 1.562 57.648 56.287 -0.334 0.000 1.004 453 K CB -1.340 30.878 32.500 -0.470 0.000 1.276 453 K HN 0.549 nan 8.250 nan 0.000 0.459 454 E N -0.455 119.574 120.200 -0.285 0.000 2.077 454 E HA -0.172 4.180 4.350 0.003 0.000 0.193 454 E C 1.548 178.033 176.600 -0.191 0.000 0.989 454 E CA 1.761 58.019 56.400 -0.237 0.000 0.800 454 E CB -0.328 29.205 29.700 -0.278 0.000 0.746 454 E HN 0.645 nan 8.360 nan 0.000 0.452 455 H N 0.145 119.132 119.070 -0.138 0.000 2.389 455 H HA 0.104 4.662 4.556 0.003 0.000 0.299 455 H C 2.113 177.308 175.328 -0.221 0.000 1.081 455 H CA 0.960 56.954 56.048 -0.090 0.000 1.345 455 H CB 0.108 29.909 29.762 0.065 0.000 1.393 455 H HN -0.012 nan 8.280 nan 0.000 0.520 456 R N 0.202 120.444 120.500 -0.429 0.000 2.075 456 R HA -0.086 4.256 4.340 0.003 0.000 0.232 456 R C 2.325 178.518 176.300 -0.178 0.000 1.126 456 R CA 1.034 56.825 56.100 -0.515 0.000 0.963 456 R CB -0.168 29.738 30.300 -0.658 0.000 0.858 456 R HN 0.124 nan 8.270 nan 0.000 0.435 457 V N 1.077 120.914 119.914 -0.129 0.000 2.255 457 V HA -0.283 3.839 4.120 0.003 0.000 0.247 457 V C 2.457 178.560 176.094 0.014 0.000 1.051 457 V CA 2.090 64.371 62.300 -0.031 0.000 1.018 457 V CB -0.797 31.020 31.823 -0.010 0.000 0.641 457 V HN 0.425 nan 8.190 nan 0.000 0.445 458 A N -0.011 122.826 122.820 0.027 0.000 1.908 458 A HA -0.196 4.126 4.320 0.003 0.000 0.218 458 A C 2.420 180.058 177.584 0.090 0.000 1.181 458 A CA 2.389 54.467 52.037 0.067 0.000 0.627 458 A CB -0.891 18.167 19.000 0.097 0.000 0.818 458 A HN 0.622 nan 8.150 nan 0.000 0.445 459 A N -0.704 122.178 122.820 0.104 0.000 1.933 459 A HA 0.115 4.437 4.320 0.003 0.000 0.218 459 A C 2.373 180.039 177.584 0.136 0.000 1.175 459 A CA 1.953 54.073 52.037 0.139 0.000 0.628 459 A CB -1.257 17.866 19.000 0.204 0.000 0.814 459 A HN 0.741 nan 8.150 nan 0.000 0.444 460 G N -0.897 107.961 108.800 0.095 0.000 2.403 460 G HA2 -0.016 3.946 3.960 0.003 0.000 0.216 460 G HA3 -0.016 3.946 3.960 0.003 0.000 0.216 460 G C 1.456 176.456 174.900 0.168 0.000 1.154 460 G CA 1.103 46.273 45.100 0.118 0.000 0.784 460 G HN 0.305 nan 8.290 nan 0.000 0.538 461 V N 1.058 121.043 119.914 0.117 0.000 2.453 461 V HA -0.104 4.018 4.120 0.003 0.000 0.247 461 V C 2.652 178.807 176.094 0.102 0.000 1.048 461 V CA 2.170 64.532 62.300 0.104 0.000 1.049 461 V CB 0.027 31.893 31.823 0.072 0.000 0.672 461 V HN 0.554 nan 8.190 nan 0.000 0.457 462 E N 0.686 120.950 120.200 0.107 0.000 2.077 462 E HA -0.278 4.074 4.350 0.003 0.000 0.193 462 E C 1.941 178.604 176.600 0.104 0.000 0.989 462 E CA 1.835 58.288 56.400 0.088 0.000 0.800 462 E CB -0.590 29.164 29.700 0.089 0.000 0.746 462 E HN 0.518 nan 8.360 nan 0.000 0.452 463 F N 0.786 120.741 119.950 0.009 0.000 2.102 463 F HA -0.061 4.468 4.527 0.003 0.000 0.298 463 F C 2.176 177.939 175.800 -0.063 0.000 1.105 463 F CA 1.907 59.901 58.000 -0.011 0.000 1.239 463 F CB -0.745 38.271 39.000 0.026 0.000 0.991 463 F HN 0.144 nan 8.300 nan 0.000 0.474 464 A N 0.291 123.189 122.820 0.131 0.000 1.933 464 A HA -0.205 4.117 4.320 0.003 0.000 0.218 464 A C 2.252 179.730 177.584 -0.176 0.000 1.175 464 A CA 1.835 53.888 52.037 0.027 0.000 0.628 464 A CB -0.700 18.437 19.000 0.228 0.000 0.814 464 A HN 0.464 nan 8.150 nan 0.000 0.444 465 K N 0.171 120.516 120.400 -0.092 0.000 2.057 465 K HA -0.145 4.177 4.320 0.003 0.000 0.207 465 K C 2.442 178.927 176.600 -0.191 0.000 1.049 465 K CA 1.687 57.911 56.287 -0.105 0.000 0.931 465 K CB -0.248 32.224 32.500 -0.046 0.000 0.714 465 K HN 0.660 nan 8.250 nan 0.000 0.440 466 S N 0.946 116.499 115.700 -0.245 0.000 2.423 466 S HA -0.056 4.416 4.470 0.003 0.000 0.231 466 S C 1.615 175.971 174.600 -0.406 0.000 1.014 466 S CA 0.859 58.895 58.200 -0.274 0.000 0.965 466 S CB 0.023 63.078 63.200 -0.243 0.000 0.785 466 S HN 0.075 nan 8.310 nan 0.000 0.495 467 K N 0.907 120.904 120.400 -0.671 0.000 2.459 467 K HA 0.219 4.541 4.320 0.003 0.000 0.193 467 K C 1.483 177.713 176.600 -0.615 0.000 1.030 467 K CA 0.647 56.429 56.287 -0.842 0.000 1.026 467 K CB -0.755 30.755 32.500 -1.650 0.000 0.809 467 K HN 0.640 nan 8.250 nan 0.000 0.504 468 G N 1.262 109.834 108.800 -0.379 0.000 2.143 468 G HA2 -0.302 3.660 3.960 0.003 0.000 0.248 468 G HA3 -0.302 3.660 3.960 0.003 0.000 0.248 468 G C 0.577 175.470 174.900 -0.012 0.000 0.991 468 G CA 0.429 45.437 45.100 -0.152 0.000 0.689 468 G HN 0.203 nan 8.290 nan 0.000 0.522 469 Y N -0.238 120.024 120.300 -0.063 0.000 2.220 469 Y HA 0.279 4.830 4.550 0.003 0.000 0.291 469 Y C 1.922 177.801 175.900 -0.035 0.000 1.129 469 Y CA 0.692 58.762 58.100 -0.050 0.000 1.161 469 Y CB -0.608 37.804 38.460 -0.080 0.000 0.997 469 Y HN 0.703 nan 8.280 nan 0.000 0.522 470 V N -0.723 119.260 119.914 0.115 0.000 2.914 470 V HA 0.658 4.780 4.120 0.003 0.000 0.314 470 V C -0.657 175.448 176.094 0.018 0.000 1.084 470 V CA -1.167 61.169 62.300 0.060 0.000 0.963 470 V CB 1.869 33.728 31.823 0.060 0.000 1.025 470 V HN 0.247 nan 8.190 nan 0.000 0.432 471 Q N 0.407 120.209 119.800 0.003 0.000 2.892 471 Q HA 0.548 4.889 4.340 0.003 0.000 0.307 471 Q C -0.674 175.313 176.000 -0.022 0.000 1.039 471 Q CA -0.866 54.930 55.803 -0.012 0.000 0.792 471 Q CB 1.452 30.181 28.738 -0.014 0.000 1.504 471 Q HN 0.641 nan 8.270 nan 0.000 0.487 472 T N 0.796 115.335 114.554 -0.025 0.000 2.849 472 T HA 0.254 4.606 4.350 0.003 0.000 0.289 472 T C 1.050 175.715 174.700 -0.058 0.000 1.010 472 T CA 1.609 63.689 62.100 -0.034 0.000 1.161 472 T CB -0.314 68.537 68.868 -0.027 0.000 0.989 472 T HN 1.023 nan 8.240 nan 0.000 0.523 473 G N 3.157 111.906 108.800 -0.085 0.000 2.175 473 G HA2 -0.196 3.766 3.960 0.003 0.000 0.244 473 G HA3 -0.196 3.766 3.960 0.003 0.000 0.244 473 G C -0.109 174.658 174.900 -0.222 0.000 0.982 473 G CA -0.164 44.849 45.100 -0.145 0.000 0.641 473 G HN 0.679 nan 8.290 nan 0.000 0.527 474 D N -0.447 119.863 120.400 -0.151 0.000 2.348 474 D HA 0.584 5.226 4.640 0.003 0.000 0.249 474 D C 0.055 176.273 176.300 -0.137 0.000 1.110 474 D CA -0.025 53.891 54.000 -0.141 0.000 0.967 474 D CB 0.531 41.311 40.800 -0.032 0.000 1.139 474 D HN 0.097 nan 8.370 nan 0.000 0.466 475 Y N -0.214 120.082 120.300 -0.008 0.000 2.387 475 Y HA 0.344 4.896 4.550 0.002 0.000 0.330 475 Y C 0.283 176.171 175.900 -0.019 0.000 1.133 475 Y CA -0.935 57.157 58.100 -0.014 0.000 1.152 475 Y CB 1.498 39.946 38.460 -0.020 0.000 1.215 475 Y HN 0.225 nan 8.280 nan 0.000 0.466 476 C N 3.357 122.765 119.300 0.179 0.000 2.482 476 C HA 0.789 5.250 4.460 0.003 0.000 0.317 476 C C -0.973 174.039 174.990 0.036 0.000 1.197 476 C CA -0.667 58.398 59.018 0.079 0.000 1.432 476 C CB -0.160 27.623 27.740 0.072 0.000 2.062 476 C HN 0.596 nan 8.230 nan 0.000 0.471 477 V N 6.754 126.662 119.914 -0.011 0.000 2.407 477 V HA 0.484 4.606 4.120 0.003 0.000 0.278 477 V C -0.000 176.072 176.094 -0.036 0.000 1.037 477 V CA -0.168 62.105 62.300 -0.046 0.000 0.900 477 V CB 1.407 33.183 31.823 -0.078 0.000 0.983 477 V HN 0.729 nan 8.190 nan 0.000 0.459 478 V N 6.492 126.379 119.914 -0.045 0.000 2.495 478 V HA 0.580 4.702 4.120 0.003 0.000 0.298 478 V C -0.277 175.755 176.094 -0.104 0.000 1.031 478 V CA -0.596 61.681 62.300 -0.039 0.000 0.871 478 V CB 2.003 33.819 31.823 -0.011 0.000 0.988 478 V HN 0.731 nan 8.190 nan 0.000 0.432 479 I N 4.944 125.462 120.570 -0.086 0.000 2.607 479 I HA 0.578 4.750 4.170 0.003 0.000 0.290 479 I C -1.387 174.690 176.117 -0.066 0.000 1.129 479 I CA -0.349 60.859 61.300 -0.153 0.000 1.042 479 I CB 2.163 40.113 38.000 -0.083 0.000 1.242 479 I HN 0.785 nan 8.210 nan 0.000 0.421 480 H N 6.103 125.139 119.070 -0.057 0.000 2.569 480 H HA 0.916 5.474 4.556 0.003 0.000 0.357 480 H C -0.856 174.417 175.328 -0.091 0.000 1.153 480 H CA -0.899 55.107 56.048 -0.071 0.000 1.193 480 H CB 1.822 31.530 29.762 -0.089 0.000 1.602 480 H HN 0.755 nan 8.280 nan 0.000 0.523 489 A N 4.408 127.036 122.820 -0.321 0.000 2.445 489 A HA 0.567 4.888 4.320 0.003 0.000 0.242 489 A C -0.252 177.080 177.584 -0.420 0.000 1.075 489 A CA 0.695 52.563 52.037 -0.281 0.000 0.777 489 A CB 0.070 18.998 19.000 -0.120 0.000 1.013 489 A HN 1.082 nan 8.150 nan 0.000 0.493 490 N N -0.289 118.255 118.700 -0.260 0.000 3.243 490 N HA 0.644 5.386 4.740 0.003 0.000 0.280 490 N C -1.090 174.333 175.510 -0.145 0.000 1.545 490 N CA -0.662 52.257 53.050 -0.219 0.000 0.854 490 N CB 1.255 39.590 38.487 -0.253 0.000 1.612 490 N HN 0.851 nan 8.380 nan 0.000 0.577 491 Q N -1.322 118.350 119.800 -0.214 0.000 2.844 491 Q HA 0.384 4.726 4.340 0.003 0.000 0.230 491 Q C -2.107 173.670 176.000 -0.371 0.000 1.005 491 Q CA -0.490 55.153 55.803 -0.267 0.000 1.020 491 Q CB 1.212 29.790 28.738 -0.268 0.000 1.920 491 Q HN 0.800 nan 8.270 nan 0.000 0.488 492 T N 3.258 117.667 114.554 -0.242 0.000 2.886 492 T HA 0.701 5.052 4.350 0.003 0.000 0.292 492 T C -1.133 173.473 174.700 -0.157 0.000 1.012 492 T CA -0.671 61.311 62.100 -0.197 0.000 0.982 492 T CB 1.386 70.178 68.868 -0.126 0.000 1.018 492 T HN 0.497 nan 8.240 nan 0.000 0.451 493 R N 1.684 122.102 120.500 -0.137 0.000 2.628 493 R HA 0.580 4.922 4.340 0.003 0.000 0.288 493 R C -0.869 175.381 176.300 -0.084 0.000 0.980 493 R CA -0.777 55.267 56.100 -0.093 0.000 0.891 493 R CB 1.944 32.205 30.300 -0.065 0.000 1.188 493 R HN 0.549 nan 8.270 nan 0.000 0.450 494 I N 4.566 125.080 120.570 -0.092 0.000 2.306 494 I HA 0.213 4.385 4.170 0.003 0.000 0.288 494 I C -0.284 175.815 176.117 -0.030 0.000 1.036 494 I CA -0.491 60.739 61.300 -0.118 0.000 1.221 494 I CB 1.033 38.879 38.000 -0.257 0.000 1.385 494 I HN 0.359 nan 8.210 nan 0.000 0.472 495 L N 7.050 128.300 121.223 0.045 0.000 2.290 495 L HA 0.357 4.698 4.340 0.003 0.000 0.284 495 L C -0.414 176.601 176.870 0.242 0.000 1.078 495 L CA -0.688 54.216 54.840 0.106 0.000 0.815 495 L CB 1.288 43.388 42.059 0.069 0.000 1.162 495 L HN 0.476 nan 8.230 nan 0.000 0.435 496 L N 6.219 127.578 121.223 0.226 0.000 2.313 496 L HA 0.300 4.642 4.340 0.003 0.000 0.282 496 L C -0.408 176.492 176.870 0.051 0.000 1.092 496 L CA 0.143 55.072 54.840 0.148 0.000 0.831 496 L CB 1.225 43.342 42.059 0.096 0.000 1.159 496 L HN 0.331 nan 8.230 nan 0.000 0.442 497 V N 5.921 125.842 119.914 0.012 0.000 2.572 497 V HA 0.127 4.249 4.120 0.003 0.000 0.291 497 V C 0.627 176.716 176.094 -0.008 0.000 1.039 497 V CA -0.286 62.019 62.300 0.009 0.000 1.055 497 V CB 0.549 32.377 31.823 0.008 0.000 0.969 497 V HN 0.833 nan 8.190 nan 0.000 0.482 498 E N 0.000 120.202 120.200 0.004 0.000 2.725 498 E HA 0.000 4.352 4.350 0.003 0.000 0.291 498 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 498 E CB 0.000 29.704 29.700 0.006 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440