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 3hqp_1_D 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 ADHKVKGYAN 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 0.000 174.608 174.600 0.013 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 2 Q N 0.755 120.545 119.800 -0.017 0.000 2.030 2 Q HA -0.002 4.336 4.340 -0.003 0.000 0.204 2 Q C 1.798 177.811 176.000 0.021 0.000 0.986 2 Q CA 2.351 58.146 55.803 -0.014 0.000 0.843 2 Q CB -0.661 28.039 28.738 -0.063 0.000 0.904 2 Q HN 0.701 nan 8.270 nan 0.000 0.420 3 L N -0.352 120.868 121.223 -0.004 0.000 1.978 3 L HA -0.296 4.042 4.340 -0.003 0.000 0.218 3 L C 2.233 179.107 176.870 0.007 0.000 1.075 3 L CA 1.869 56.705 54.840 -0.008 0.000 0.767 3 L CB -0.819 41.232 42.059 -0.013 0.000 0.890 3 L HN 0.464 nan 8.230 nan 0.000 0.434 4 A N -1.317 121.515 122.820 0.022 0.000 1.940 4 A HA -0.331 3.987 4.320 -0.003 0.000 0.219 4 A C 1.982 179.593 177.584 0.045 0.000 1.176 4 A CA 2.002 54.055 52.037 0.027 0.000 0.631 4 A CB -0.934 18.085 19.000 0.032 0.000 0.814 4 A HN 0.707 nan 8.150 nan 0.000 0.446 5 H N 0.627 119.684 119.070 -0.022 0.000 2.321 5 H HA -0.114 4.440 4.556 -0.002 0.000 0.300 5 H C 1.904 177.214 175.328 -0.029 0.000 1.087 5 H CA 2.091 58.129 56.048 -0.017 0.000 1.319 5 H CB -0.133 29.619 29.762 -0.018 0.000 1.379 5 H HN 0.420 nan 8.280 nan 0.000 0.501 6 N N 0.335 119.003 118.700 -0.054 0.000 2.205 6 N HA -0.133 4.605 4.740 -0.003 0.000 0.186 6 N C 1.889 177.325 175.510 -0.123 0.000 1.015 6 N CA 1.249 54.231 53.050 -0.112 0.000 0.862 6 N CB -0.280 38.167 38.487 -0.066 0.000 0.986 6 N HN 0.448 nan 8.380 nan 0.000 0.429 7 L N 0.322 121.490 121.223 -0.091 0.000 2.291 7 L HA -0.044 4.294 4.340 -0.003 0.000 0.214 7 L C 2.006 178.822 176.870 -0.090 0.000 1.120 7 L CA 1.220 56.016 54.840 -0.074 0.000 0.799 7 L CB -0.750 41.282 42.059 -0.044 0.000 0.925 7 L HN 0.273 nan 8.230 nan 0.000 0.446 8 T N -2.851 111.621 114.554 -0.137 0.000 3.100 8 T HA 0.181 4.529 4.350 -0.003 0.000 0.253 8 T C 0.771 175.382 174.700 -0.148 0.000 1.118 8 T CA -0.151 61.871 62.100 -0.130 0.000 1.058 8 T CB -0.215 68.571 68.868 -0.138 0.000 0.953 8 T HN 0.048 nan 8.240 nan 0.000 0.515 9 L N 1.711 122.824 121.223 -0.184 0.000 2.436 9 L HA 0.551 4.889 4.340 -0.003 0.000 0.265 9 L C 0.463 177.271 176.870 -0.104 0.000 1.168 9 L CA -0.551 54.201 54.840 -0.147 0.000 0.815 9 L CB 1.154 43.124 42.059 -0.148 0.000 1.109 9 L HN 0.163 nan 8.230 nan 0.000 0.462 10 S N 0.464 116.113 115.700 -0.086 0.000 2.569 10 S HA 0.421 4.890 4.470 -0.003 0.000 0.280 10 S C 0.580 175.090 174.600 -0.149 0.000 1.111 10 S CA -0.837 57.285 58.200 -0.130 0.000 0.887 10 S CB 1.524 64.678 63.200 -0.076 0.000 1.095 10 S HN 0.550 nan 8.310 nan 0.000 0.476 11 I N 0.544 120.929 120.570 -0.308 0.000 2.676 11 I HA 0.139 4.307 4.170 -0.003 0.000 0.259 11 I C 0.869 176.907 176.117 -0.132 0.000 1.194 11 I CA 1.214 62.360 61.300 -0.257 0.000 1.473 11 I CB -0.338 37.464 38.000 -0.330 0.000 1.096 11 I HN 0.462 nan 8.210 nan 0.000 0.443 12 F N 1.319 121.274 119.950 0.008 0.000 2.710 12 F HA 0.144 4.669 4.527 -0.003 0.000 0.298 12 F C 0.727 176.532 175.800 0.009 0.000 1.137 12 F CA -0.745 57.259 58.000 0.007 0.000 1.444 12 F CB -1.196 37.806 39.000 0.005 0.000 1.111 12 F HN 0.009 nan 8.300 nan 0.000 0.580 13 D N 3.731 124.219 120.400 0.147 0.000 2.531 13 D HA -0.006 4.633 4.640 -0.003 0.000 0.239 13 D C -1.950 174.402 176.300 0.085 0.000 1.144 13 D CA -0.590 53.468 54.000 0.097 0.000 0.869 13 D CB 0.108 40.940 40.800 0.054 0.000 1.160 13 D HN 0.104 nan 8.370 nan 0.000 0.484 14 P HA 0.014 nan 4.420 nan 0.000 0.271 14 P C 0.018 177.345 177.300 0.043 0.000 1.216 14 P CA -0.485 62.649 63.100 0.057 0.000 0.771 14 P CB 0.671 32.401 31.700 0.050 0.000 0.864 15 V N 0.493 120.425 119.914 0.030 0.000 3.185 15 V HA 0.563 4.682 4.120 -0.003 0.000 0.305 15 V C 0.579 176.673 176.094 -0.000 0.000 1.090 15 V CA -0.844 61.460 62.300 0.006 0.000 1.107 15 V CB -0.306 31.512 31.823 -0.008 0.000 1.061 15 V HN 0.745 nan 8.190 nan 0.000 0.480 16 A N 2.105 124.896 122.820 -0.047 0.000 2.346 16 A HA 0.281 4.600 4.320 -0.003 0.000 0.252 16 A C 1.094 178.684 177.584 0.011 0.000 1.089 16 A CA 0.061 52.069 52.037 -0.047 0.000 0.797 16 A CB -0.393 18.456 19.000 -0.251 0.000 1.047 16 A HN 1.126 nan 8.150 nan 0.000 0.494 17 N N -0.994 117.787 118.700 0.136 0.000 2.449 17 N HA 0.121 4.859 4.740 -0.003 0.000 0.191 17 N C -0.428 175.287 175.510 0.342 0.000 1.161 17 N CA 0.287 53.467 53.050 0.217 0.000 0.863 17 N CB -0.152 38.486 38.487 0.251 0.000 0.980 17 N HN 0.722 nan 8.380 nan 0.000 0.458 18 Y N -1.760 118.589 120.300 0.082 0.000 2.544 18 Y HA 0.496 5.044 4.550 -0.003 0.000 0.342 18 Y C -1.153 174.766 175.900 0.033 0.000 1.062 18 Y CA -1.646 56.496 58.100 0.071 0.000 1.023 18 Y CB 1.199 39.629 38.460 -0.049 0.000 1.308 18 Y HN -0.232 nan 8.280 nan 0.000 0.457 19 R N 2.298 122.796 120.500 -0.003 0.000 2.294 19 R HA 0.727 5.065 4.340 -0.003 0.000 0.319 19 R C -0.020 176.294 176.300 0.023 0.000 0.984 19 R CA 0.192 56.240 56.100 -0.087 0.000 0.861 19 R CB 1.618 31.911 30.300 -0.012 0.000 1.104 19 R HN 1.067 nan 8.270 nan 0.000 0.451 20 A N 4.189 126.981 122.820 -0.046 0.000 1.903 20 A HA 0.205 4.523 4.320 -0.003 0.000 0.213 20 A C 0.861 178.475 177.584 0.051 0.000 1.185 20 A CA 0.873 52.958 52.037 0.080 0.000 0.628 20 A CB -0.159 18.887 19.000 0.077 0.000 0.830 20 A HN 0.753 nan 8.150 nan 0.000 0.446 21 A N 0.323 123.149 122.820 0.011 0.000 2.386 21 A HA 0.556 4.874 4.320 -0.003 0.000 0.248 21 A C 0.207 177.807 177.584 0.027 0.000 1.082 21 A CA -0.278 51.765 52.037 0.011 0.000 0.789 21 A CB 0.228 19.219 19.000 -0.014 0.000 1.025 21 A HN 0.371 nan 8.150 nan 0.000 0.490 22 R N 0.518 121.036 120.500 0.030 0.000 2.637 22 R HA 0.581 4.920 4.340 -0.003 0.000 0.291 22 R C -1.209 175.116 176.300 0.041 0.000 0.963 22 R CA -0.442 55.684 56.100 0.043 0.000 0.901 22 R CB 1.445 31.776 30.300 0.052 0.000 1.160 22 R HN 0.690 nan 8.270 nan 0.000 0.457 23 I N 3.710 124.310 120.570 0.049 0.000 2.404 23 I HA 0.444 4.613 4.170 -0.003 0.000 0.293 23 I C 0.086 176.244 176.117 0.069 0.000 0.992 23 I CA -0.687 60.643 61.300 0.051 0.000 1.149 23 I CB 1.541 39.570 38.000 0.047 0.000 1.315 23 I HN 0.313 nan 8.210 nan 0.000 0.446 24 I N 5.170 125.786 120.570 0.077 0.000 2.404 24 I HA 0.423 4.591 4.170 -0.003 0.000 0.293 24 I C -0.796 175.382 176.117 0.100 0.000 0.992 24 I CA -0.448 60.919 61.300 0.112 0.000 1.149 24 I CB 1.722 39.820 38.000 0.164 0.000 1.315 24 I HN 0.512 nan 8.210 nan 0.000 0.446 25 C N 3.100 122.462 119.300 0.103 0.000 2.408 25 C HA 0.560 5.019 4.460 -0.003 0.000 0.321 25 C C 0.629 175.684 174.990 0.110 0.000 1.245 25 C CA -0.686 58.387 59.018 0.092 0.000 1.523 25 C CB 1.305 29.090 27.740 0.074 0.000 2.178 25 C HN 0.793 nan 8.230 nan 0.000 0.488 26 T N 2.939 117.562 114.554 0.114 0.000 2.856 26 T HA 0.573 4.921 4.350 -0.003 0.000 0.292 26 T C -0.271 174.505 174.700 0.126 0.000 0.980 26 T CA -0.351 61.831 62.100 0.136 0.000 1.091 26 T CB 0.096 69.056 68.868 0.155 0.000 0.936 26 T HN 0.433 nan 8.240 nan 0.000 0.503 27 I N 4.273 124.935 120.570 0.152 0.000 2.331 27 I HA 0.601 4.769 4.170 -0.003 0.000 0.292 27 I C 0.996 177.238 176.117 0.207 0.000 0.998 27 I CA -0.350 61.039 61.300 0.149 0.000 1.267 27 I CB 0.382 38.460 38.000 0.131 0.000 1.386 27 I HN 0.988 nan 8.210 nan 0.000 0.476 28 G N 6.586 115.487 108.800 0.168 0.000 3.021 28 G HA2 0.535 4.493 3.960 -0.003 0.000 0.290 28 G HA3 0.535 4.493 3.960 -0.003 0.000 0.290 28 G C -2.441 172.567 174.900 0.179 0.000 1.291 28 G CA -0.604 44.612 45.100 0.192 0.000 0.834 28 G HN 0.276 nan 8.290 nan 0.000 0.564 29 P HA -0.078 nan 4.420 nan 0.000 0.216 29 P C 2.005 179.338 177.300 0.056 0.000 1.150 29 P CA 1.875 65.037 63.100 0.103 0.000 0.843 29 P CB 0.145 31.867 31.700 0.037 0.000 0.787 30 S N -1.537 114.183 115.700 0.033 0.000 2.447 30 S HA -0.069 4.400 4.470 -0.003 0.000 0.233 30 S C 1.364 175.975 174.600 0.019 0.000 1.006 30 S CA 1.775 59.981 58.200 0.010 0.000 0.957 30 S CB -0.864 62.331 63.200 -0.007 0.000 0.773 30 S HN 0.382 nan 8.310 nan 0.000 0.507 31 T N -2.064 112.514 114.554 0.039 0.000 3.262 31 T HA 0.305 4.653 4.350 -0.003 0.000 0.300 31 T C 0.898 175.617 174.700 0.032 0.000 0.959 31 T CA -0.427 61.694 62.100 0.036 0.000 0.936 31 T CB 0.187 69.082 68.868 0.044 0.000 1.169 31 T HN 0.161 nan 8.240 nan 0.000 0.532 32 Q N 2.123 121.939 119.800 0.027 0.000 2.269 32 Q HA 0.076 4.415 4.340 -0.003 0.000 0.201 32 Q C 1.099 177.078 176.000 -0.035 0.000 0.946 32 Q CA 0.458 56.250 55.803 -0.017 0.000 0.877 32 Q CB 0.135 28.833 28.738 -0.067 0.000 0.963 32 Q HN 0.691 nan 8.270 nan 0.000 0.472 33 S N -0.827 114.862 115.700 -0.017 0.000 2.576 33 S HA -0.027 4.441 4.470 -0.003 0.000 0.272 33 S C 1.118 175.710 174.600 -0.013 0.000 1.352 33 S CA -0.092 58.097 58.200 -0.018 0.000 1.021 33 S CB 1.384 64.579 63.200 -0.009 0.000 0.887 33 S HN 0.175 nan 8.310 nan 0.000 0.542 34 V N 1.197 121.103 119.914 -0.014 0.000 2.407 34 V HA -0.126 3.992 4.120 -0.003 0.000 0.248 34 V C 2.521 178.614 176.094 -0.001 0.000 1.055 34 V CA 2.716 65.011 62.300 -0.008 0.000 1.049 34 V CB -1.022 30.795 31.823 -0.010 0.000 0.662 34 V HN 1.057 nan 8.190 nan 0.000 0.455 35 E N 0.616 120.816 120.200 -0.001 0.000 2.051 35 E HA -0.135 4.213 4.350 -0.003 0.000 0.192 35 E C 2.134 178.739 176.600 0.008 0.000 0.991 35 E CA 1.975 58.377 56.400 0.004 0.000 0.799 35 E CB -0.640 29.062 29.700 0.003 0.000 0.748 35 E HN 0.676 nan 8.360 nan 0.000 0.449 36 A N 0.269 123.093 122.820 0.007 0.000 1.898 36 A HA -0.117 4.201 4.320 -0.003 0.000 0.216 36 A C 2.299 179.894 177.584 0.018 0.000 1.181 36 A CA 1.326 53.371 52.037 0.013 0.000 0.620 36 A CB -0.726 18.281 19.000 0.012 0.000 0.819 36 A HN 0.334 nan 8.150 nan 0.000 0.442 37 L N -0.599 120.633 121.223 0.014 0.000 2.083 37 L HA -0.206 4.133 4.340 -0.003 0.000 0.209 37 L C 2.602 179.484 176.870 0.019 0.000 1.083 37 L CA 1.552 56.403 54.840 0.018 0.000 0.752 37 L CB -0.378 41.688 42.059 0.011 0.000 0.899 37 L HN 0.352 nan 8.230 nan 0.000 0.433 38 K N -0.142 120.267 120.400 0.015 0.000 2.057 38 K HA -0.135 4.184 4.320 -0.003 0.000 0.207 38 K C 2.126 178.739 176.600 0.022 0.000 1.049 38 K CA 1.350 57.648 56.287 0.017 0.000 0.931 38 K CB -0.508 31.999 32.500 0.013 0.000 0.714 38 K HN 0.421 nan 8.250 nan 0.000 0.440 39 G N 1.693 110.506 108.800 0.022 0.000 2.446 39 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.217 39 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.217 39 G C 1.436 176.356 174.900 0.033 0.000 1.168 39 G CA 0.577 45.693 45.100 0.028 0.000 0.771 39 G HN 0.072 nan 8.290 nan 0.000 0.551 40 L N 0.584 121.827 121.223 0.034 0.000 2.042 40 L HA 0.028 4.366 4.340 -0.003 0.000 0.210 40 L C 2.832 179.726 176.870 0.039 0.000 1.076 40 L CA 1.110 55.974 54.840 0.040 0.000 0.749 40 L CB -0.495 41.589 42.059 0.041 0.000 0.893 40 L HN 0.250 nan 8.230 nan 0.000 0.432 41 I N -1.417 119.174 120.570 0.035 0.000 2.202 41 I HA -0.333 3.836 4.170 -0.003 0.000 0.242 41 I C 2.385 178.524 176.117 0.037 0.000 1.091 41 I CA 1.133 62.454 61.300 0.035 0.000 1.368 41 I CB -0.206 37.812 38.000 0.030 0.000 1.058 41 I HN 0.336 nan 8.210 nan 0.000 0.410 42 Q N -0.055 119.765 119.800 0.033 0.000 2.224 42 Q HA -0.113 4.225 4.340 -0.003 0.000 0.203 42 Q C 2.215 178.234 176.000 0.031 0.000 0.970 42 Q CA 1.346 57.168 55.803 0.031 0.000 0.865 42 Q CB 0.055 28.808 28.738 0.026 0.000 0.922 42 Q HN 0.386 nan 8.270 nan 0.000 0.445 43 S N -1.210 114.510 115.700 0.034 0.000 2.489 43 S HA 0.082 4.551 4.470 -0.003 0.000 0.228 43 S C 1.157 175.779 174.600 0.036 0.000 0.995 43 S CA 0.788 59.009 58.200 0.034 0.000 0.934 43 S CB 0.591 63.816 63.200 0.043 0.000 0.771 43 S HN 0.624 nan 8.310 nan 0.000 0.522 44 G N 1.046 109.871 108.800 0.041 0.000 2.234 44 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.153 44 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.153 44 G C -0.000 174.930 174.900 0.050 0.000 1.013 44 G CA -0.271 44.856 45.100 0.045 0.000 0.712 44 G HN 0.387 nan 8.290 nan 0.000 0.491 45 M N 1.461 121.091 119.600 0.049 0.000 2.238 45 M HA 0.518 4.997 4.480 -0.003 0.000 0.350 45 M C 0.994 177.326 176.300 0.053 0.000 1.321 45 M CA 0.838 56.169 55.300 0.053 0.000 1.097 45 M CB 0.884 33.515 32.600 0.051 0.000 1.713 45 M HN -0.020 nan 8.290 nan 0.000 0.455 46 S N 3.184 118.919 115.700 0.058 0.000 2.524 46 S HA 0.250 4.718 4.470 -0.003 0.000 0.222 46 S C -0.327 174.305 174.600 0.054 0.000 1.040 46 S CA -0.330 57.904 58.200 0.057 0.000 0.915 46 S CB 0.666 63.904 63.200 0.063 0.000 0.831 46 S HN 0.639 nan 8.310 nan 0.000 0.492 47 V N 1.650 121.603 119.914 0.065 0.000 2.686 47 V HA 0.738 4.857 4.120 -0.003 0.000 0.306 47 V C -0.751 175.382 176.094 0.066 0.000 1.065 47 V CA -1.163 61.176 62.300 0.066 0.000 0.894 47 V CB 1.467 33.358 31.823 0.115 0.000 1.004 47 V HN 0.237 nan 8.190 nan 0.000 0.424 48 A N 4.624 127.464 122.820 0.035 0.000 2.260 48 A HA 0.736 5.054 4.320 -0.003 0.000 0.308 48 A C 0.005 177.602 177.584 0.022 0.000 1.254 48 A CA -0.480 51.583 52.037 0.042 0.000 0.874 48 A CB 0.391 19.410 19.000 0.033 0.000 1.153 48 A HN 0.863 nan 8.150 nan 0.000 0.527 49 R N 3.422 123.965 120.500 0.073 0.000 2.265 49 R HA 0.601 4.939 4.340 -0.003 0.000 0.319 49 R C -0.956 175.413 176.300 0.114 0.000 1.006 49 R CA -0.306 55.834 56.100 0.068 0.000 0.880 49 R CB 0.622 31.051 30.300 0.215 0.000 1.077 49 R HN 0.772 nan 8.270 nan 0.000 0.454 50 M N 3.783 123.436 119.600 0.088 0.000 2.167 50 M HA 0.229 4.708 4.480 -0.003 0.000 0.333 50 M C -0.476 175.922 176.300 0.162 0.000 1.030 50 M CA -0.848 54.545 55.300 0.154 0.000 0.963 50 M CB 1.709 34.400 32.600 0.152 0.000 1.589 50 M HN 0.420 nan 8.290 nan 0.000 0.431 51 N N 2.454 121.297 118.700 0.238 0.000 2.462 51 N HA 0.234 4.973 4.740 -0.003 0.000 0.242 51 N C -0.549 175.124 175.510 0.272 0.000 1.010 51 N CA -0.204 53.014 53.050 0.280 0.000 0.939 51 N CB 0.401 39.087 38.487 0.332 0.000 1.127 51 N HN 0.480 nan 8.380 nan 0.000 0.509 52 F N 1.140 121.074 119.950 -0.027 0.000 2.769 52 F HA 0.120 4.646 4.527 -0.002 0.000 0.304 52 F C 1.960 177.797 175.800 0.061 0.000 1.158 52 F CA 0.144 58.161 58.000 0.029 0.000 1.398 52 F CB 0.013 38.999 39.000 -0.023 0.000 1.094 52 F HN 0.440 nan 8.300 nan 0.000 0.553 53 S N -1.844 113.912 115.700 0.092 0.000 2.496 53 S HA 0.016 4.484 4.470 -0.003 0.000 0.224 53 S C 0.122 174.464 174.600 -0.431 0.000 0.996 53 S CA 0.423 58.515 58.200 -0.179 0.000 0.927 53 S CB -0.280 62.728 63.200 -0.320 0.000 0.774 53 S HN 0.385 nan 8.310 nan 0.000 0.524 54 H N -0.797 118.349 119.070 0.127 0.000 2.865 54 H HA 0.586 5.140 4.556 -0.003 0.000 0.372 54 H C 0.479 175.769 175.328 -0.064 0.000 1.173 54 H CA -0.135 55.925 56.048 0.020 0.000 1.147 54 H CB 1.243 31.002 29.762 -0.005 0.000 1.805 54 H HN 0.221 nan 8.280 nan 0.000 0.553 55 G N 0.606 109.320 108.800 -0.142 0.000 2.880 55 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.617 55 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.617 55 G C -0.059 174.700 174.900 -0.235 0.000 1.493 55 G CA -0.227 44.631 45.100 -0.403 0.000 0.916 55 G HN 0.911 nan 8.290 nan 0.000 0.553 56 S N -1.178 114.403 115.700 -0.198 0.000 2.738 56 S HA 0.573 5.042 4.470 -0.003 0.000 0.284 56 S C 1.115 175.656 174.600 -0.098 0.000 1.146 56 S CA 0.235 58.369 58.200 -0.110 0.000 0.997 56 S CB 1.349 64.503 63.200 -0.076 0.000 1.081 56 S HN 0.749 nan 8.310 nan 0.000 0.553 57 H N -0.024 118.868 119.070 -0.298 0.000 2.387 57 H HA -0.106 4.449 4.556 -0.003 0.000 0.299 57 H C 2.102 177.275 175.328 -0.259 0.000 1.099 57 H CA 1.700 57.435 56.048 -0.521 0.000 1.315 57 H CB 0.102 29.457 29.762 -0.679 0.000 1.380 57 H HN 0.782 nan 8.280 nan 0.000 0.513 58 E N 0.471 120.672 120.200 0.003 0.000 2.051 58 E HA -0.219 4.129 4.350 -0.003 0.000 0.192 58 E C 1.969 178.577 176.600 0.014 0.000 0.991 58 E CA 0.917 57.336 56.400 0.032 0.000 0.799 58 E CB -0.101 29.614 29.700 0.025 0.000 0.748 58 E HN 0.420 nan 8.360 nan 0.000 0.449 59 Y N 1.080 121.285 120.300 -0.158 0.000 2.070 59 Y HA -0.295 4.253 4.550 -0.003 0.000 0.280 59 Y C 2.344 178.123 175.900 -0.202 0.000 1.148 59 Y CA 2.300 60.261 58.100 -0.232 0.000 1.125 59 Y CB -0.339 37.879 38.460 -0.403 0.000 0.975 59 Y HN 0.221 nan 8.280 nan 0.000 0.492 60 H N -0.793 118.285 119.070 0.012 0.000 2.491 60 H HA -0.127 4.428 4.556 -0.002 0.000 0.290 60 H C 2.080 177.467 175.328 0.100 0.000 1.050 60 H CA 1.477 57.531 56.048 0.009 0.000 1.309 60 H CB -0.241 29.474 29.762 -0.078 0.000 1.392 60 H HN 0.408 nan 8.280 nan 0.000 0.554 61 Q N 0.740 120.686 119.800 0.244 0.000 2.084 61 Q HA -0.098 4.241 4.340 -0.003 0.000 0.202 61 Q C 2.084 178.127 176.000 0.071 0.000 0.978 61 Q CA 1.966 57.918 55.803 0.248 0.000 0.844 61 Q CB -0.256 28.643 28.738 0.269 0.000 0.898 61 Q HN 0.288 nan 8.270 nan 0.000 0.426 62 T N -0.268 114.261 114.554 -0.040 0.000 2.788 62 T HA -0.131 4.218 4.350 -0.003 0.000 0.268 62 T C 1.666 176.296 174.700 -0.117 0.000 1.044 62 T CA 1.659 63.692 62.100 -0.111 0.000 1.139 62 T CB -0.532 68.204 68.868 -0.221 0.000 0.867 62 T HN 0.401 nan 8.240 nan 0.000 0.454 63 T N 2.275 116.747 114.554 -0.138 0.000 2.643 63 T HA -0.029 4.320 4.350 -0.003 0.000 0.264 63 T C 1.971 176.673 174.700 0.004 0.000 1.045 63 T CA 1.156 63.221 62.100 -0.059 0.000 1.155 63 T CB -0.548 68.334 68.868 0.023 0.000 0.863 63 T HN 0.288 nan 8.240 nan 0.000 0.420 64 I N 1.736 122.336 120.570 0.049 0.000 2.091 64 I HA -0.331 3.838 4.170 -0.003 0.000 0.240 64 I C 2.454 178.571 176.117 0.001 0.000 1.046 64 I CA 1.413 62.732 61.300 0.032 0.000 1.306 64 I CB -0.523 37.504 38.000 0.044 0.000 1.018 64 I HN 0.203 nan 8.210 nan 0.000 0.404 65 N N 0.923 119.623 118.700 -0.001 0.000 2.043 65 N HA -0.178 4.560 4.740 -0.003 0.000 0.193 65 N C 1.569 177.068 175.510 -0.019 0.000 1.037 65 N CA 1.523 54.566 53.050 -0.012 0.000 0.851 65 N CB -0.743 37.738 38.487 -0.010 0.000 1.027 65 N HN 0.360 nan 8.380 nan 0.000 0.422 66 N N 0.367 119.053 118.700 -0.025 0.000 2.188 66 N HA -0.060 4.679 4.740 -0.003 0.000 0.184 66 N C 1.843 177.344 175.510 -0.015 0.000 1.018 66 N CA 0.426 53.461 53.050 -0.025 0.000 0.858 66 N CB -0.563 37.901 38.487 -0.038 0.000 0.989 66 N HN 0.041 nan 8.380 nan 0.000 0.426 67 V N 1.324 121.232 119.914 -0.011 0.000 2.261 67 V HA -0.211 3.907 4.120 -0.003 0.000 0.246 67 V C 2.303 178.390 176.094 -0.012 0.000 1.047 67 V CA 1.590 63.887 62.300 -0.006 0.000 1.015 67 V CB -0.390 31.433 31.823 -0.000 0.000 0.642 67 V HN 0.249 nan 8.190 nan 0.000 0.446 68 R N -0.579 119.910 120.500 -0.019 0.000 2.120 68 R HA -0.207 4.131 4.340 -0.003 0.000 0.234 68 R C 2.429 178.716 176.300 -0.023 0.000 1.123 68 R CA 1.689 57.773 56.100 -0.026 0.000 0.975 68 R CB -0.274 30.006 30.300 -0.033 0.000 0.866 68 R HN 0.609 nan 8.270 nan 0.000 0.446 69 Q N 0.007 119.796 119.800 -0.018 0.000 2.049 69 Q HA -0.092 4.246 4.340 -0.003 0.000 0.198 69 Q C 2.049 178.042 176.000 -0.010 0.000 0.971 69 Q CA 1.320 57.114 55.803 -0.015 0.000 0.833 69 Q CB -0.016 28.713 28.738 -0.014 0.000 0.896 69 Q HN 0.355 nan 8.270 nan 0.000 0.434 70 A N 1.057 123.872 122.820 -0.008 0.000 1.865 70 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 70 A C 2.298 179.882 177.584 -0.001 0.000 1.191 70 A CA 1.988 54.024 52.037 -0.002 0.000 0.623 70 A CB -1.159 17.841 19.000 0.001 0.000 0.826 70 A HN 0.548 nan 8.150 nan 0.000 0.444 71 A N -0.446 122.372 122.820 -0.004 0.000 1.933 71 A HA 0.173 4.492 4.320 -0.003 0.000 0.218 71 A C 2.473 180.053 177.584 -0.007 0.000 1.175 71 A CA 2.107 54.142 52.037 -0.004 0.000 0.628 71 A CB -0.937 18.057 19.000 -0.010 0.000 0.814 71 A HN 1.103 nan 8.150 nan 0.000 0.444 72 A N -0.314 122.498 122.820 -0.014 0.000 1.930 72 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 72 A C 1.901 179.481 177.584 -0.007 0.000 1.175 72 A CA 1.516 53.544 52.037 -0.016 0.000 0.627 72 A CB -0.426 18.561 19.000 -0.022 0.000 0.815 72 A HN 0.627 nan 8.150 nan 0.000 0.443 73 E N -0.411 119.786 120.200 -0.004 0.000 2.152 73 E HA -0.032 4.316 4.350 -0.003 0.000 0.192 73 E C 1.458 178.062 176.600 0.006 0.000 0.983 73 E CA 0.737 57.138 56.400 0.000 0.000 0.818 73 E CB -0.135 29.565 29.700 0.000 0.000 0.758 73 E HN 0.606 nan 8.360 nan 0.000 0.467 74 L N -0.486 120.742 121.223 0.008 0.000 2.567 74 L HA 0.174 4.513 4.340 -0.003 0.000 0.225 74 L C 1.083 177.965 176.870 0.020 0.000 1.119 74 L CA 0.174 55.023 54.840 0.015 0.000 0.871 74 L CB 0.166 42.236 42.059 0.019 0.000 1.036 74 L HN 0.193 nan 8.230 nan 0.000 0.459 75 G N 1.451 110.259 108.800 0.015 0.000 2.272 75 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.280 75 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.280 75 G C -0.009 174.906 174.900 0.025 0.000 1.067 75 G CA 0.364 45.475 45.100 0.018 0.000 0.902 75 G HN 0.279 nan 8.290 nan 0.000 0.500 76 V N -3.915 116.008 119.914 0.016 0.000 3.141 76 V HA 0.848 4.966 4.120 -0.003 0.000 0.312 76 V C -0.292 175.800 176.094 -0.003 0.000 1.157 76 V CA -1.950 60.362 62.300 0.020 0.000 1.041 76 V CB 2.216 34.060 31.823 0.036 0.000 1.071 76 V HN 0.145 nan 8.190 nan 0.000 0.441 77 N N 2.248 120.945 118.700 -0.005 0.000 2.424 77 N HA 0.592 5.330 4.740 -0.003 0.000 0.271 77 N C -1.230 174.275 175.510 -0.009 0.000 0.985 77 N CA -0.284 52.751 53.050 -0.026 0.000 0.921 77 N CB 1.783 40.244 38.487 -0.043 0.000 1.149 77 N HN 0.601 nan 8.380 nan 0.000 0.492 78 I N 1.428 121.989 120.570 -0.015 0.000 2.436 78 I HA 0.328 4.496 4.170 -0.003 0.000 0.289 78 I C 0.430 176.536 176.117 -0.017 0.000 1.010 78 I CA -1.037 60.261 61.300 -0.004 0.000 1.098 78 I CB 1.200 39.202 38.000 0.003 0.000 1.266 78 I HN 0.361 nan 8.210 nan 0.000 0.434 79 A N 7.650 130.464 122.820 -0.010 0.000 2.440 79 A HA 0.579 4.897 4.320 -0.003 0.000 0.251 79 A C -0.115 177.442 177.584 -0.045 0.000 1.089 79 A CA -0.058 51.963 52.037 -0.027 0.000 0.779 79 A CB 0.185 19.179 19.000 -0.010 0.000 1.022 79 A HN 0.652 nan 8.150 nan 0.000 0.492 80 I N 1.853 122.377 120.570 -0.076 0.000 2.362 80 I HA 0.492 4.660 4.170 -0.003 0.000 0.289 80 I C 0.441 176.448 176.117 -0.184 0.000 0.994 80 I CA -0.061 61.181 61.300 -0.096 0.000 1.158 80 I CB 1.755 39.713 38.000 -0.070 0.000 1.315 80 I HN 0.693 nan 8.210 nan 0.000 0.451 81 A N 7.441 130.096 122.820 -0.274 0.000 2.318 81 A HA 0.664 4.982 4.320 -0.003 0.000 0.317 81 A C -0.975 176.344 177.584 -0.440 0.000 1.159 81 A CA -0.507 51.191 52.037 -0.564 0.000 0.799 81 A CB 1.147 19.430 19.000 -1.194 0.000 1.194 81 A HN 0.752 nan 8.150 nan 0.000 0.479 82 L N 2.946 123.917 121.223 -0.419 0.000 2.255 82 L HA 0.334 4.672 4.340 -0.003 0.000 0.289 82 L C -0.658 176.047 176.870 -0.275 0.000 1.046 82 L CA -0.475 54.154 54.840 -0.352 0.000 0.816 82 L CB 0.687 42.467 42.059 -0.466 0.000 1.197 82 L HN 0.708 nan 8.230 nan 0.000 0.427 83 D N 4.010 124.354 120.400 -0.094 0.000 2.313 83 D HA 0.139 4.778 4.640 -0.003 0.000 0.239 83 D C -0.040 176.300 176.300 0.066 0.000 1.142 83 D CA -0.157 53.892 54.000 0.083 0.000 0.847 83 D CB 1.319 42.249 40.800 0.217 0.000 1.082 83 D HN 0.597 nan 8.370 nan 0.000 0.480 84 T N 1.089 115.668 114.554 0.041 0.000 2.788 84 T HA 0.209 4.558 4.350 -0.003 0.000 0.287 84 T C 1.367 176.146 174.700 0.131 0.000 1.007 84 T CA -0.403 61.727 62.100 0.050 0.000 1.005 84 T CB 1.756 70.642 68.868 0.031 0.000 1.012 84 T HN 0.294 nan 8.240 nan 0.000 0.530 85 K N 0.710 121.200 120.400 0.150 0.000 2.007 85 K HA 0.254 4.573 4.320 -0.003 0.000 0.206 85 K C 1.398 178.115 176.600 0.195 0.000 1.047 85 K CA 0.908 57.291 56.287 0.160 0.000 0.937 85 K CB -0.963 31.623 32.500 0.143 0.000 0.718 85 K HN 1.034 nan 8.250 nan 0.000 0.438 86 G N 0.999 109.900 108.800 0.169 0.000 2.796 86 G HA2 -0.196 3.763 3.960 -0.003 0.000 0.226 86 G HA3 -0.196 3.763 3.960 -0.003 0.000 0.226 86 G C -2.680 172.308 174.900 0.146 0.000 1.381 86 G CA -0.750 44.467 45.100 0.195 0.000 0.867 86 G HN 0.048 nan 8.290 nan 0.000 0.552 87 P HA 0.276 nan 4.420 nan 0.000 0.249 87 P C -0.128 177.012 177.300 -0.266 0.000 1.737 87 P CA 0.644 63.712 63.100 -0.054 0.000 1.128 87 P CB -0.214 31.447 31.700 -0.064 0.000 1.942 88 E N 1.616 121.734 120.200 -0.137 0.000 2.299 88 E HA 0.639 4.987 4.350 -0.003 0.000 0.265 88 E C -1.074 175.475 176.600 -0.086 0.000 0.911 88 E CA -1.141 55.146 56.400 -0.189 0.000 0.789 88 E CB 1.499 31.254 29.700 0.092 0.000 1.246 88 E HN 0.021 nan 8.360 nan 0.000 0.427 89 I N 1.210 121.723 120.570 -0.094 0.000 2.441 89 I HA 0.492 4.660 4.170 -0.003 0.000 0.295 89 I C 0.050 176.194 176.117 0.046 0.000 0.994 89 I CA -0.936 60.350 61.300 -0.023 0.000 1.144 89 I CB 1.508 39.456 38.000 -0.087 0.000 1.314 89 I HN 0.366 nan 8.210 nan 0.000 0.445 90 R N 2.382 122.924 120.500 0.069 0.000 2.837 90 R HA 0.567 4.905 4.340 -0.003 0.000 0.271 90 R C -0.512 175.852 176.300 0.106 0.000 0.993 90 R CA -0.745 55.419 56.100 0.106 0.000 0.931 90 R CB 2.285 32.650 30.300 0.108 0.000 1.206 90 R HN 0.770 nan 8.270 nan 0.000 0.474 91 T N -1.788 112.866 114.554 0.166 0.000 2.788 91 T HA 0.469 4.818 4.350 -0.003 0.000 0.280 91 T C 0.939 175.749 174.700 0.183 0.000 0.984 91 T CA -0.386 61.834 62.100 0.200 0.000 0.972 91 T CB 1.147 70.198 68.868 0.305 0.000 1.039 91 T HN 0.559 nan 8.240 nan 0.000 0.530 92 G N -0.553 108.366 108.800 0.197 0.000 2.546 92 G HA2 0.469 4.427 3.960 -0.003 0.000 0.239 92 G HA3 0.469 4.427 3.960 -0.003 0.000 0.239 92 G C -0.469 174.317 174.900 -0.191 0.000 1.476 92 G CA -0.761 44.425 45.100 0.144 0.000 1.064 92 G HN 0.817 nan 8.290 nan 0.000 0.561 93 Q N -1.207 118.457 119.800 -0.227 0.000 2.204 93 Q HA 0.540 4.879 4.340 -0.003 0.000 0.254 93 Q C -1.479 174.235 176.000 -0.476 0.000 0.981 93 Q CA -0.270 55.383 55.803 -0.249 0.000 0.897 93 Q CB 1.994 30.695 28.738 -0.061 0.000 1.273 93 Q HN 0.371 nan 8.270 nan 0.000 0.464 94 F N -0.435 119.544 119.950 0.048 0.000 2.532 94 F HA 0.319 4.844 4.527 -0.003 0.000 0.321 94 F C -0.227 175.590 175.800 0.028 0.000 1.089 94 F CA -1.209 56.815 58.000 0.040 0.000 0.926 94 F CB 1.257 40.251 39.000 -0.011 0.000 1.168 94 F HN 0.138 nan 8.300 nan 0.000 0.459 95 V N 2.619 122.659 119.914 0.211 0.000 2.493 95 V HA 0.317 4.435 4.120 -0.003 0.000 0.292 95 V C 0.923 177.082 176.094 0.108 0.000 1.016 95 V CA 1.074 63.449 62.300 0.124 0.000 1.097 95 V CB 0.022 31.908 31.823 0.104 0.000 0.947 95 V HN 1.116 nan 8.190 nan 0.000 0.479 96 G N 3.608 112.452 108.800 0.073 0.000 2.157 96 G HA2 0.024 3.982 3.960 -0.003 0.000 0.248 96 G HA3 0.024 3.982 3.960 -0.003 0.000 0.248 96 G C 1.087 176.013 174.900 0.043 0.000 0.979 96 G CA 0.496 45.624 45.100 0.046 0.000 0.650 96 G HN 2.100 nan 8.290 nan 0.000 0.529 97 G N -0.530 108.318 108.800 0.080 0.000 2.420 97 G HA2 0.079 4.037 3.960 -0.003 0.000 0.221 97 G HA3 0.079 4.037 3.960 -0.003 0.000 0.221 97 G C 0.160 175.105 174.900 0.074 0.000 1.117 97 G CA 1.065 46.209 45.100 0.073 0.000 0.657 97 G HN 2.131 nan 8.290 nan 0.000 0.512 98 D N -0.315 120.073 120.400 -0.020 0.000 2.592 98 D HA 0.825 5.463 4.640 -0.003 0.000 0.263 98 D C -0.267 175.821 176.300 -0.353 0.000 1.132 98 D CA -0.034 53.824 54.000 -0.236 0.000 0.996 98 D CB 1.225 41.892 40.800 -0.222 0.000 1.442 98 D HN 1.332 nan 8.370 nan 0.000 0.486 99 A N 0.038 122.470 122.820 -0.647 0.000 2.381 99 A HA 0.565 4.883 4.320 -0.003 0.000 0.299 99 A C -1.077 176.284 177.584 -0.372 0.000 1.049 99 A CA -0.855 50.887 52.037 -0.491 0.000 0.715 99 A CB 1.540 20.120 19.000 -0.700 0.000 1.222 99 A HN 0.441 nan 8.150 nan 0.000 0.428 100 V N 4.680 124.468 119.914 -0.209 0.000 2.338 100 V HA 0.202 4.321 4.120 -0.003 0.000 0.255 100 V C -0.028 175.998 176.094 -0.114 0.000 1.082 100 V CA -0.205 61.998 62.300 -0.162 0.000 0.951 100 V CB 0.119 31.878 31.823 -0.106 0.000 1.102 100 V HN 0.814 nan 8.190 nan 0.000 0.489 101 M N 3.835 123.360 119.600 -0.125 0.000 2.216 101 M HA 0.472 4.950 4.480 -0.003 0.000 0.356 101 M C -0.043 176.243 176.300 -0.024 0.000 1.205 101 M CA -0.000 55.268 55.300 -0.053 0.000 1.122 101 M CB 0.569 33.147 32.600 -0.038 0.000 1.571 101 M HN 0.585 nan 8.290 nan 0.000 0.464 102 E N 1.419 121.615 120.200 -0.007 0.000 2.199 102 E HA 0.322 4.670 4.350 -0.003 0.000 0.265 102 E C -0.688 175.911 176.600 -0.002 0.000 0.882 102 E CA -0.703 55.694 56.400 -0.006 0.000 0.759 102 E CB 2.025 31.721 29.700 -0.008 0.000 1.148 102 E HN 0.489 nan 8.360 nan 0.000 0.412 103 R N 2.456 122.954 120.500 -0.004 0.000 2.494 103 R HA -0.004 4.334 4.340 -0.003 0.000 0.291 103 R C 0.759 177.053 176.300 -0.009 0.000 0.953 103 R CA 1.812 57.907 56.100 -0.008 0.000 1.098 103 R CB -0.131 30.163 30.300 -0.011 0.000 0.911 103 R HN 0.871 nan 8.270 nan 0.000 0.407 104 G N 2.148 110.941 108.800 -0.011 0.000 2.258 104 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.233 104 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.233 104 G C 0.187 175.078 174.900 -0.016 0.000 1.006 104 G CA 0.015 45.107 45.100 -0.012 0.000 0.620 104 G HN 0.960 nan 8.290 nan 0.000 0.511 105 A N 0.034 122.846 122.820 -0.013 0.000 2.448 105 A HA 0.619 4.938 4.320 -0.003 0.000 0.239 105 A C 0.722 178.281 177.584 -0.042 0.000 1.080 105 A CA 1.595 53.623 52.037 -0.016 0.000 0.779 105 A CB 0.431 19.431 19.000 -0.001 0.000 1.026 105 A HN 1.571 nan 8.150 nan 0.000 0.499 106 T N 0.286 114.800 114.554 -0.066 0.000 2.770 106 T HA 0.503 4.852 4.350 -0.003 0.000 0.283 106 T C -0.282 174.285 174.700 -0.221 0.000 0.988 106 T CA -0.144 61.861 62.100 -0.158 0.000 0.957 106 T CB -0.660 68.100 68.868 -0.181 0.000 0.930 106 T HN 1.373 nan 8.240 nan 0.000 0.443 107 C N 4.178 123.315 119.300 -0.271 0.000 2.771 107 C HA 0.881 5.339 4.460 -0.003 0.000 0.333 107 C C -1.311 173.379 174.990 -0.501 0.000 1.267 107 C CA -1.194 57.690 59.018 -0.223 0.000 1.721 107 C CB 0.207 27.982 27.740 0.058 0.000 2.222 107 C HN 0.833 nan 8.230 nan 0.000 0.485 108 Y N 0.907 121.142 120.300 -0.108 0.000 2.350 108 Y HA 0.569 5.117 4.550 -0.003 0.000 0.338 108 Y C 0.380 176.040 175.900 -0.400 0.000 0.961 108 Y CA -0.792 57.185 58.100 -0.205 0.000 1.100 108 Y CB 1.774 40.127 38.460 -0.177 0.000 1.179 108 Y HN 0.796 nan 8.280 nan 0.000 0.454 109 V N 0.311 120.050 119.914 -0.291 0.000 2.427 109 V HA 0.815 4.934 4.120 -0.003 0.000 0.286 109 V C -0.284 175.663 176.094 -0.246 0.000 1.034 109 V CA -0.312 61.711 62.300 -0.461 0.000 0.893 109 V CB 1.391 32.945 31.823 -0.449 0.000 0.982 109 V HN 0.790 nan 8.190 nan 0.000 0.452 110 T N 2.336 116.752 114.554 -0.229 0.000 2.907 110 T HA 0.567 4.915 4.350 -0.003 0.000 0.292 110 T C 0.698 175.379 174.700 -0.031 0.000 1.043 110 T CA 0.286 62.319 62.100 -0.111 0.000 1.003 110 T CB 1.849 70.621 68.868 -0.160 0.000 1.084 110 T HN 1.171 nan 8.240 nan 0.000 0.483 111 T N 0.069 114.635 114.554 0.019 0.000 3.186 111 T HA 0.255 4.604 4.350 -0.003 0.000 0.257 111 T C 0.125 175.013 174.700 0.313 0.000 1.029 111 T CA -0.429 61.706 62.100 0.058 0.000 0.916 111 T CB -0.153 68.707 68.868 -0.012 0.000 1.041 111 T HN 0.457 nan 8.240 nan 0.000 0.562 112 D N 2.808 123.405 120.400 0.328 0.000 2.336 112 D HA 0.272 4.911 4.640 -0.003 0.000 0.249 112 D C -1.754 174.706 176.300 0.268 0.000 1.213 112 D CA -2.520 51.656 54.000 0.293 0.000 0.870 112 D CB 1.841 42.811 40.800 0.284 0.000 1.076 112 D HN 0.041 nan 8.370 nan 0.000 0.483 113 P HA 0.012 nan 4.420 nan 0.000 0.234 113 P C 0.740 177.867 177.300 -0.289 0.000 1.167 113 P CA 0.407 63.274 63.100 -0.387 0.000 0.763 113 P CB 0.233 31.816 31.700 -0.195 0.000 0.835 114 A N -1.381 121.371 122.820 -0.113 0.000 2.067 114 A HA -0.080 4.238 4.320 -0.003 0.000 0.219 114 A C 1.403 178.785 177.584 -0.336 0.000 1.158 114 A CA 1.067 52.980 52.037 -0.207 0.000 0.661 114 A CB -1.421 17.458 19.000 -0.202 0.000 0.801 114 A HN 0.155 nan 8.150 nan 0.000 0.452 115 F N -1.068 118.808 119.950 -0.123 0.000 2.664 115 F HA 0.352 4.877 4.527 -0.003 0.000 0.303 115 F C 2.163 177.897 175.800 -0.109 0.000 1.092 115 F CA 0.173 58.138 58.000 -0.060 0.000 1.305 115 F CB 0.108 39.132 39.000 0.040 0.000 1.054 115 F HN 0.226 nan 8.300 nan 0.000 0.565 116 A N 0.370 123.058 122.820 -0.220 0.000 1.969 116 A HA -0.179 4.139 4.320 -0.003 0.000 0.218 116 A C 1.876 179.381 177.584 -0.132 0.000 1.169 116 A CA 2.024 53.863 52.037 -0.330 0.000 0.635 116 A CB -0.475 18.118 19.000 -0.678 0.000 0.810 116 A HN 0.398 nan 8.150 nan 0.000 0.445 117 D N -1.643 118.683 120.400 -0.124 0.000 2.369 117 D HA 0.079 4.718 4.640 -0.003 0.000 0.211 117 D C 0.389 176.658 176.300 -0.051 0.000 1.077 117 D CA 0.214 54.163 54.000 -0.085 0.000 0.842 117 D CB -0.015 40.731 40.800 -0.090 0.000 0.947 117 D HN 0.358 nan 8.370 nan 0.000 0.509 118 K N 0.787 121.172 120.400 -0.024 0.000 3.278 118 K HA 0.355 4.673 4.320 -0.003 0.000 0.200 118 K C 0.237 176.923 176.600 0.143 0.000 1.107 118 K CA -0.445 55.861 56.287 0.033 0.000 0.923 118 K CB 1.631 34.117 32.500 -0.025 0.000 0.787 118 K HN 0.050 nan 8.250 nan 0.000 0.481 119 G N 0.946 109.798 108.800 0.086 0.000 2.503 119 G HA2 0.363 4.321 3.960 -0.003 0.000 0.257 119 G HA3 0.363 4.321 3.960 -0.003 0.000 0.257 119 G C 0.135 175.254 174.900 0.366 0.000 1.214 119 G CA 0.095 45.299 45.100 0.174 0.000 0.839 119 G HN 0.204 nan 8.290 nan 0.000 0.559 120 T N -2.187 112.652 114.554 0.475 0.000 2.812 120 T HA 0.402 4.751 4.350 -0.003 0.000 0.294 120 T C 1.190 176.138 174.700 0.413 0.000 1.159 120 T CA -0.525 61.815 62.100 0.399 0.000 1.008 120 T CB 1.801 70.826 68.868 0.260 0.000 1.289 120 T HN 0.575 nan 8.240 nan 0.000 0.514 121 K N 0.285 120.821 120.400 0.227 0.000 2.218 121 K HA -0.163 4.155 4.320 -0.003 0.000 0.205 121 K C 0.834 177.589 176.600 0.259 0.000 1.046 121 K CA 1.922 58.313 56.287 0.173 0.000 0.933 121 K CB -0.344 32.197 32.500 0.068 0.000 0.728 121 K HN 0.524 nan 8.250 nan 0.000 0.454 122 D N 0.476 121.033 120.400 0.261 0.000 2.262 122 D HA 0.018 4.657 4.640 -0.003 0.000 0.212 122 D C 0.181 176.663 176.300 0.302 0.000 0.964 122 D CA 0.708 54.857 54.000 0.248 0.000 0.875 122 D CB 0.421 41.348 40.800 0.212 0.000 0.996 122 D HN 0.156 nan 8.370 nan 0.000 0.497 123 K N 0.235 120.823 120.400 0.314 0.000 2.588 123 K HA 0.314 4.632 4.320 -0.003 0.000 0.250 123 K C -1.721 175.059 176.600 0.300 0.000 0.972 123 K CA -0.482 55.914 56.287 0.181 0.000 0.821 123 K CB 1.344 33.853 32.500 0.015 0.000 1.249 123 K HN -0.101 nan 8.250 nan 0.000 0.442 124 F N 1.040 121.059 119.950 0.114 0.000 2.685 124 F HA 0.504 5.029 4.527 -0.003 0.000 0.315 124 F C -1.708 174.162 175.800 0.116 0.000 1.126 124 F CA -1.338 56.730 58.000 0.115 0.000 0.950 124 F CB 0.611 39.697 39.000 0.143 0.000 1.360 124 F HN 0.365 nan 8.300 nan 0.000 0.469 125 Y N 2.255 122.660 120.300 0.174 0.000 2.334 125 Y HA 0.758 5.306 4.550 -0.003 0.000 0.328 125 Y C -1.089 174.897 175.900 0.144 0.000 1.130 125 Y CA -1.305 56.849 58.100 0.090 0.000 1.163 125 Y CB 1.064 39.583 38.460 0.099 0.000 1.207 125 Y HN 0.629 nan 8.280 nan 0.000 0.471 126 I N 5.609 125.832 120.570 -0.579 0.000 2.498 126 I HA 0.185 4.354 4.170 -0.003 0.000 0.290 126 I C -0.282 175.308 176.117 -0.879 0.000 1.032 126 I CA -0.712 60.290 61.300 -0.495 0.000 1.073 126 I CB 1.958 39.864 38.000 -0.157 0.000 1.251 126 I HN 0.721 nan 8.210 nan 0.000 0.426 127 D N 4.470 124.540 120.400 -0.550 0.000 2.340 127 D HA -0.146 4.492 4.640 -0.003 0.000 0.220 127 D C 0.054 176.344 176.300 -0.015 0.000 1.039 127 D CA 0.211 54.032 54.000 -0.299 0.000 0.866 127 D CB -0.071 40.772 40.800 0.072 0.000 0.913 127 D HN 0.309 nan 8.370 nan 0.000 0.523 128 Y N 2.191 122.403 120.300 -0.146 0.000 2.477 128 Y HA 0.174 4.722 4.550 -0.003 0.000 0.349 128 Y C 1.290 177.155 175.900 -0.058 0.000 0.977 128 Y CA -0.607 57.450 58.100 -0.071 0.000 1.214 128 Y CB 0.934 39.358 38.460 -0.060 0.000 1.124 128 Y HN -0.236 nan 8.280 nan 0.000 0.521 129 Q N 2.878 122.467 119.800 -0.352 0.000 2.096 129 Q HA -0.188 4.150 4.340 -0.003 0.000 0.204 129 Q C 0.874 176.703 176.000 -0.284 0.000 0.982 129 Q CA 1.635 57.290 55.803 -0.247 0.000 0.850 129 Q CB -0.201 28.433 28.738 -0.173 0.000 0.901 129 Q HN 0.810 nan 8.270 nan 0.000 0.422 130 N N 0.720 119.104 118.700 -0.526 0.000 2.378 130 N HA -0.027 4.711 4.740 -0.003 0.000 0.243 130 N C 1.280 176.722 175.510 -0.113 0.000 1.137 130 N CA -0.052 52.820 53.050 -0.297 0.000 0.862 130 N CB 0.160 38.492 38.487 -0.258 0.000 1.116 130 N HN 0.074 nan 8.380 nan 0.000 0.499 131 L N 1.035 122.250 121.223 -0.013 0.000 2.079 131 L HA -0.096 4.242 4.340 -0.003 0.000 0.210 131 L C 1.951 178.888 176.870 0.112 0.000 1.081 131 L CA 1.629 56.578 54.840 0.182 0.000 0.752 131 L CB -0.651 41.493 42.059 0.141 0.000 0.896 131 L HN 0.140 nan 8.230 nan 0.000 0.433 132 S N -0.786 114.961 115.700 0.079 0.000 2.423 132 S HA -0.094 4.374 4.470 -0.003 0.000 0.231 132 S C 1.717 176.401 174.600 0.140 0.000 1.014 132 S CA 0.968 59.253 58.200 0.142 0.000 0.965 132 S CB -0.197 63.090 63.200 0.144 0.000 0.785 132 S HN 0.499 nan 8.310 nan 0.000 0.495 133 K N 0.501 120.944 120.400 0.071 0.000 2.400 133 K HA 0.175 4.493 4.320 -0.003 0.000 0.194 133 K C 1.276 177.919 176.600 0.072 0.000 1.033 133 K CA 0.342 56.659 56.287 0.050 0.000 1.021 133 K CB 0.225 32.733 32.500 0.013 0.000 0.808 133 K HN 0.194 nan 8.250 nan 0.000 0.505 134 V N 1.056 121.031 119.914 0.103 0.000 3.085 134 V HA -0.016 4.102 4.120 -0.003 0.000 0.245 134 V C 0.737 176.876 176.094 0.075 0.000 1.114 134 V CA 0.286 62.649 62.300 0.104 0.000 1.108 134 V CB 0.984 32.908 31.823 0.168 0.000 0.798 134 V HN 0.075 nan 8.190 nan 0.000 0.471 135 V N -0.688 119.272 119.914 0.076 0.000 2.667 135 V HA 0.693 4.811 4.120 -0.003 0.000 0.308 135 V C -0.441 175.676 176.094 0.038 0.000 1.048 135 V CA -0.911 61.411 62.300 0.036 0.000 0.928 135 V CB 1.732 33.560 31.823 0.008 0.000 1.004 135 V HN 0.291 nan 8.190 nan 0.000 0.444 136 R N 2.671 123.170 120.500 -0.002 0.000 2.856 136 R HA 0.631 4.969 4.340 -0.003 0.000 0.258 136 R C -2.775 173.474 176.300 -0.084 0.000 1.066 136 R CA -2.115 53.988 56.100 0.004 0.000 1.045 136 R CB 1.416 31.722 30.300 0.011 0.000 1.178 136 R HN 0.504 nan 8.270 nan 0.000 0.499 137 P HA -0.000 nan 4.420 nan 0.000 0.265 137 P C 0.379 177.606 177.300 -0.122 0.000 1.193 137 P CA 1.033 64.063 63.100 -0.116 0.000 0.765 137 P CB 0.571 32.229 31.700 -0.069 0.000 0.823 138 G N 1.956 110.658 108.800 -0.163 0.000 2.217 138 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.246 138 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.246 138 G C 0.263 174.927 174.900 -0.392 0.000 0.990 138 G CA -0.295 44.671 45.100 -0.223 0.000 0.627 138 G HN 0.585 nan 8.290 nan 0.000 0.522 139 N N -0.507 118.001 118.700 -0.319 0.000 2.445 139 N HA 0.567 5.305 4.740 -0.003 0.000 0.264 139 N C -0.736 174.531 175.510 -0.405 0.000 1.227 139 N CA -0.353 52.482 53.050 -0.359 0.000 0.963 139 N CB 0.413 38.812 38.487 -0.146 0.000 1.188 139 N HN 0.152 nan 8.380 nan 0.000 0.491 140 Y N 0.519 120.775 120.300 -0.073 0.000 2.387 140 Y HA 0.478 5.026 4.550 -0.003 0.000 0.336 140 Y C -0.033 175.767 175.900 -0.168 0.000 1.067 140 Y CA -0.648 57.323 58.100 -0.215 0.000 1.114 140 Y CB 0.892 39.077 38.460 -0.458 0.000 1.208 140 Y HN 0.229 nan 8.280 nan 0.000 0.458 141 I N 3.679 124.234 120.570 -0.025 0.000 2.382 141 I HA 0.272 4.441 4.170 -0.003 0.000 0.286 141 I C -1.231 174.858 176.117 -0.048 0.000 1.002 141 I CA -0.831 60.493 61.300 0.040 0.000 1.135 141 I CB 0.756 38.790 38.000 0.056 0.000 1.288 141 I HN 0.438 nan 8.210 nan 0.000 0.448 142 Y N 6.506 126.857 120.300 0.085 0.000 2.313 142 Y HA 0.519 5.068 4.550 -0.002 0.000 0.332 142 Y C 0.247 176.196 175.900 0.081 0.000 1.071 142 Y CA -0.641 57.495 58.100 0.061 0.000 1.169 142 Y CB 0.842 39.327 38.460 0.041 0.000 1.192 142 Y HN 0.244 nan 8.280 nan 0.000 0.487 143 I N 2.583 123.273 120.570 0.199 0.000 2.545 143 I HA 0.197 4.365 4.170 -0.003 0.000 0.292 143 I C -0.503 175.710 176.117 0.160 0.000 1.040 143 I CA -0.881 60.530 61.300 0.184 0.000 1.068 143 I CB 1.783 39.893 38.000 0.184 0.000 1.251 143 I HN 0.646 nan 8.210 nan 0.000 0.424 144 D N 4.574 125.075 120.400 0.168 0.000 2.990 144 D HA -0.186 4.453 4.640 -0.003 0.000 0.245 144 D C -0.117 176.253 176.300 0.116 0.000 1.120 144 D CA 0.742 54.838 54.000 0.160 0.000 0.838 144 D CB -0.716 40.214 40.800 0.217 0.000 1.000 144 D HN 0.742 nan 8.370 nan 0.000 0.420 145 D N 0.102 120.573 120.400 0.120 0.000 2.737 145 D HA -0.152 4.486 4.640 -0.003 0.000 0.233 145 D C 1.298 177.640 176.300 0.070 0.000 1.155 145 D CA 2.495 56.548 54.000 0.088 0.000 0.667 145 D CB -1.414 39.426 40.800 0.067 0.000 1.060 145 D HN 1.107 nan 8.370 nan 0.000 0.427 146 G N -1.028 107.842 108.800 0.116 0.000 2.155 146 G HA2 -0.394 3.565 3.960 -0.003 0.000 0.257 146 G HA3 -0.394 3.565 3.960 -0.003 0.000 0.257 146 G C 1.266 176.202 174.900 0.060 0.000 0.983 146 G CA 0.508 45.706 45.100 0.164 0.000 0.676 146 G HN 0.551 nan 8.290 nan 0.000 0.528 147 I N -0.921 119.628 120.570 -0.035 0.000 2.252 147 I HA 0.090 4.259 4.170 -0.003 0.000 0.245 147 I C 1.452 177.435 176.117 -0.223 0.000 1.102 147 I CA 0.807 61.988 61.300 -0.199 0.000 1.385 147 I CB -0.054 37.697 38.000 -0.415 0.000 1.064 147 I HN 0.301 nan 8.210 nan 0.000 0.414 148 L N 0.999 122.147 121.223 -0.124 0.000 2.309 148 L HA 0.548 4.886 4.340 -0.003 0.000 0.282 148 L C -0.692 176.156 176.870 -0.036 0.000 1.036 148 L CA -0.129 54.686 54.840 -0.042 0.000 0.806 148 L CB 1.199 43.314 42.059 0.094 0.000 1.220 148 L HN -0.073 nan 8.230 nan 0.000 0.429 149 I N 5.521 126.028 120.570 -0.105 0.000 2.509 149 I HA 0.397 4.565 4.170 -0.003 0.000 0.293 149 I C -0.988 175.060 176.117 -0.115 0.000 1.020 149 I CA -0.611 60.556 61.300 -0.222 0.000 1.088 149 I CB 1.898 39.622 38.000 -0.460 0.000 1.267 149 I HN 0.480 nan 8.210 nan 0.000 0.430 150 L N 5.613 126.797 121.223 -0.065 0.000 2.322 150 L HA 0.497 4.835 4.340 -0.003 0.000 0.281 150 L C -0.350 176.558 176.870 0.063 0.000 1.014 150 L CA -0.594 54.250 54.840 0.007 0.000 0.815 150 L CB 1.711 43.792 42.059 0.038 0.000 1.247 150 L HN 0.564 nan 8.230 nan 0.000 0.421 151 Q N 2.138 121.987 119.800 0.082 0.000 2.303 151 Q HA 0.363 4.702 4.340 -0.003 0.000 0.257 151 Q C -0.888 175.082 176.000 -0.050 0.000 0.941 151 Q CA -0.706 55.142 55.803 0.073 0.000 0.931 151 Q CB 1.791 30.599 28.738 0.117 0.000 1.215 151 Q HN 0.478 nan 8.270 nan 0.000 0.437 152 V N 4.411 124.264 119.914 -0.102 0.000 2.599 152 V HA -0.107 4.012 4.120 -0.003 0.000 0.300 152 V C 0.697 176.708 176.094 -0.138 0.000 1.034 152 V CA 0.495 62.712 62.300 -0.138 0.000 1.115 152 V CB 1.122 32.844 31.823 -0.168 0.000 0.934 152 V HN 0.918 nan 8.190 nan 0.000 0.485 153 Q N 2.574 122.293 119.800 -0.136 0.000 2.462 153 Q HA 0.219 4.558 4.340 -0.003 0.000 0.224 153 Q C 0.557 176.497 176.000 -0.101 0.000 0.911 153 Q CA 0.901 56.641 55.803 -0.106 0.000 0.925 153 Q CB 0.848 29.529 28.738 -0.095 0.000 1.063 153 Q HN 1.069 nan 8.270 nan 0.000 0.572 154 S N -1.515 114.107 115.700 -0.130 0.000 2.643 154 S HA 0.341 4.809 4.470 -0.003 0.000 0.266 154 S C -1.392 173.101 174.600 -0.179 0.000 1.130 154 S CA -1.065 57.067 58.200 -0.112 0.000 0.817 154 S CB 0.271 63.467 63.200 -0.007 0.000 1.107 154 S HN 0.197 nan 8.310 nan 0.000 0.471 155 H N 1.219 120.289 119.070 0.000 0.000 2.668 155 H HA 0.366 4.920 4.556 -0.003 0.000 0.303 155 H C 0.603 175.940 175.328 0.016 0.000 1.074 155 H CA -0.392 55.659 56.048 0.004 0.000 1.406 155 H CB 1.065 30.823 29.762 -0.006 0.000 1.442 155 H HN 0.636 nan 8.280 nan 0.000 0.482 156 E N 2.296 122.566 120.200 0.116 0.000 2.033 156 E HA -0.077 4.272 4.350 -0.003 0.000 0.189 156 E C 0.334 176.961 176.600 0.044 0.000 0.979 156 E CA 1.208 57.653 56.400 0.074 0.000 0.802 156 E CB 0.357 30.086 29.700 0.048 0.000 0.763 156 E HN 0.790 nan 8.360 nan 0.000 0.449 157 D N -2.031 118.394 120.400 0.040 0.000 2.904 157 D HA 0.051 4.689 4.640 -0.003 0.000 0.290 157 D C 0.706 177.027 176.300 0.035 0.000 1.180 157 D CA -0.608 53.406 54.000 0.023 0.000 1.065 157 D CB 0.092 40.889 40.800 -0.005 0.000 1.386 157 D HN -0.182 nan 8.370 nan 0.000 0.599 158 E N -1.212 118.994 120.200 0.010 0.000 2.338 158 E HA -0.151 4.197 4.350 -0.003 0.000 0.197 158 E C 1.022 177.633 176.600 0.019 0.000 1.007 158 E CA 1.060 57.461 56.400 0.001 0.000 0.849 158 E CB 0.173 29.866 29.700 -0.011 0.000 0.774 158 E HN 0.414 nan 8.360 nan 0.000 0.506 159 Q N -1.010 118.802 119.800 0.021 0.000 2.211 159 Q HA 0.119 4.457 4.340 -0.003 0.000 0.242 159 Q C -0.446 175.556 176.000 0.002 0.000 0.825 159 Q CA 0.089 55.903 55.803 0.018 0.000 0.951 159 Q CB 1.759 30.512 28.738 0.026 0.000 1.130 159 Q HN -0.012 nan 8.270 nan 0.000 0.496 160 T N 1.028 115.582 114.554 0.000 0.000 2.859 160 T HA 0.588 4.937 4.350 -0.003 0.000 0.281 160 T C -0.598 174.114 174.700 0.020 0.000 1.005 160 T CA -0.375 61.711 62.100 -0.022 0.000 1.025 160 T CB 1.285 70.115 68.868 -0.065 0.000 0.977 160 T HN 0.021 nan 8.240 nan 0.000 0.458 161 L N 2.044 123.262 121.223 -0.008 0.000 2.362 161 L HA 0.480 4.818 4.340 -0.003 0.000 0.275 161 L C 0.271 177.130 176.870 -0.019 0.000 0.998 161 L CA -0.839 53.971 54.840 -0.051 0.000 0.820 161 L CB 2.054 44.039 42.059 -0.124 0.000 1.270 161 L HN 0.621 nan 8.230 nan 0.000 0.415 162 E N 2.053 122.236 120.200 -0.028 0.000 2.259 162 E HA 0.350 4.698 4.350 -0.003 0.000 0.281 162 E C -1.375 175.097 176.600 -0.213 0.000 1.037 162 E CA -0.354 55.959 56.400 -0.146 0.000 0.854 162 E CB 1.007 30.677 29.700 -0.050 0.000 1.051 162 E HN 0.575 nan 8.360 nan 0.000 0.409 163 C N 2.717 121.842 119.300 -0.292 0.000 2.889 163 C HA 0.480 4.938 4.460 -0.003 0.000 0.307 163 C C -0.272 174.621 174.990 -0.162 0.000 1.251 163 C CA -0.646 58.260 59.018 -0.186 0.000 1.593 163 C CB 2.038 29.695 27.740 -0.139 0.000 2.104 163 C HN 0.672 nan 8.230 nan 0.000 0.476 164 T N 1.823 116.323 114.554 -0.090 0.000 2.771 164 T HA 0.387 4.735 4.350 -0.003 0.000 0.281 164 T C -0.228 174.458 174.700 -0.023 0.000 0.982 164 T CA -0.197 61.868 62.100 -0.058 0.000 0.978 164 T CB 0.948 69.794 68.868 -0.037 0.000 0.930 164 T HN 0.448 nan 8.240 nan 0.000 0.447 165 V N 4.936 124.841 119.914 -0.016 0.000 2.415 165 V HA 0.105 4.223 4.120 -0.003 0.000 0.267 165 V C 1.857 177.945 176.094 -0.009 0.000 1.042 165 V CA 0.124 62.426 62.300 0.003 0.000 1.000 165 V CB 0.257 32.089 31.823 0.015 0.000 1.015 165 V HN 1.154 nan 8.190 nan 0.000 0.478 166 T N 1.400 115.941 114.554 -0.021 0.000 3.067 166 T HA 0.055 4.403 4.350 -0.003 0.000 0.257 166 T C 0.519 175.195 174.700 -0.040 0.000 1.105 166 T CA 0.520 62.599 62.100 -0.036 0.000 1.104 166 T CB -0.304 68.521 68.868 -0.071 0.000 0.925 166 T HN 0.794 nan 8.240 nan 0.000 0.498 167 N N -0.555 118.126 118.700 -0.032 0.000 2.331 167 N HA 0.422 5.161 4.740 -0.003 0.000 0.280 167 N C -1.574 173.939 175.510 0.005 0.000 1.155 167 N CA -0.823 52.213 53.050 -0.024 0.000 0.822 167 N CB 1.658 40.117 38.487 -0.047 0.000 1.619 167 N HN -0.112 nan 8.380 nan 0.000 0.476 168 S N 0.791 116.496 115.700 0.009 0.000 2.533 168 S HA 0.187 4.655 4.470 -0.003 0.000 0.282 168 S C -0.863 173.792 174.600 0.093 0.000 1.304 168 S CA 0.233 58.449 58.200 0.026 0.000 1.063 168 S CB -0.435 62.768 63.200 0.006 0.000 0.881 168 S HN 0.691 nan 8.310 nan 0.000 0.493 169 H N 0.728 119.762 119.070 -0.060 0.000 3.140 169 H HA 0.288 4.842 4.556 -0.003 0.000 0.336 169 H C -1.170 174.097 175.328 -0.101 0.000 1.142 169 H CA -0.342 55.664 56.048 -0.070 0.000 1.308 169 H CB 0.796 30.524 29.762 -0.057 0.000 1.970 169 H HN 0.482 nan 8.280 nan 0.000 0.521 170 T N 6.186 120.382 114.554 -0.597 0.000 2.744 170 T HA 0.477 4.825 4.350 -0.003 0.000 0.291 170 T C 0.237 174.502 174.700 -0.726 0.000 0.957 170 T CA -0.550 61.235 62.100 -0.526 0.000 1.002 170 T CB -0.280 68.393 68.868 -0.324 0.000 0.919 170 T HN 0.466 nan 8.240 nan 0.000 0.468 171 I N 0.261 120.484 120.570 -0.579 0.000 2.433 171 I HA 0.710 4.878 4.170 -0.003 0.000 0.292 171 I C 0.121 175.934 176.117 -0.508 0.000 1.001 171 I CA -0.743 60.262 61.300 -0.492 0.000 1.119 171 I CB 1.844 39.586 38.000 -0.430 0.000 1.289 171 I HN 0.337 nan 8.210 nan 0.000 0.438 172 S N 3.048 118.607 115.700 -0.235 0.000 2.713 172 S HA 0.248 4.716 4.470 -0.003 0.000 0.277 172 S C -0.382 174.324 174.600 0.177 0.000 1.168 172 S CA -0.590 57.559 58.200 -0.086 0.000 0.994 172 S CB 0.607 63.783 63.200 -0.040 0.000 1.054 172 S HN 0.656 nan 8.310 nan 0.000 0.555 173 D N 1.932 122.502 120.400 0.284 0.000 2.506 173 D HA 0.034 4.672 4.640 -0.003 0.000 0.234 173 D C 0.189 176.660 176.300 0.286 0.000 1.143 173 D CA 0.583 54.786 54.000 0.339 0.000 0.871 173 D CB 0.070 40.980 40.800 0.183 0.000 1.190 173 D HN 0.520 nan 8.370 nan 0.000 0.459 174 R N -0.238 120.423 120.500 0.267 0.000 3.127 174 R HA -0.243 4.095 4.340 -0.003 0.000 0.247 174 R C -0.567 175.918 176.300 0.307 0.000 0.896 174 R CA 0.176 56.432 56.100 0.260 0.000 0.624 174 R CB -1.525 28.916 30.300 0.234 0.000 1.154 174 R HN 0.159 nan 8.270 nan 0.000 0.474 175 R N 1.285 121.954 120.500 0.281 0.000 2.543 175 R HA 0.262 4.600 4.340 -0.003 0.000 0.277 175 R C 1.058 177.487 176.300 0.215 0.000 1.074 175 R CA 0.368 56.611 56.100 0.239 0.000 1.076 175 R CB 0.673 31.099 30.300 0.210 0.000 0.993 175 R HN 0.505 nan 8.270 nan 0.000 0.459 176 G N 0.900 109.822 108.800 0.203 0.000 2.442 176 G HA2 0.356 4.315 3.960 -0.003 0.000 0.249 176 G HA3 0.356 4.315 3.960 -0.003 0.000 0.249 176 G C -0.853 174.151 174.900 0.174 0.000 1.263 176 G CA -0.322 44.888 45.100 0.184 0.000 0.846 176 G HN 0.450 nan 8.290 nan 0.000 0.555 177 V N 2.450 122.452 119.914 0.146 0.000 2.604 177 V HA 0.648 4.766 4.120 -0.003 0.000 0.305 177 V C -0.771 175.378 176.094 0.092 0.000 1.043 177 V CA -1.250 61.133 62.300 0.138 0.000 0.888 177 V CB 1.779 33.682 31.823 0.134 0.000 0.995 177 V HN 0.755 nan 8.190 nan 0.000 0.429 178 N N 6.075 124.853 118.700 0.130 0.000 2.269 178 N HA 0.542 5.280 4.740 -0.003 0.000 0.304 178 N C -1.681 173.897 175.510 0.112 0.000 1.072 178 N CA -0.600 52.489 53.050 0.066 0.000 0.802 178 N CB 2.176 40.680 38.487 0.029 0.000 1.348 178 N HN 0.484 nan 8.380 nan 0.000 0.484 179 L N 2.908 124.137 121.223 0.010 0.000 2.495 179 L HA 0.408 4.746 4.340 -0.003 0.000 0.248 179 L C -2.405 174.454 176.870 -0.019 0.000 1.229 179 L CA -1.659 53.211 54.840 0.049 0.000 0.942 179 L CB 0.143 42.197 42.059 -0.009 0.000 1.242 179 L HN 0.210 nan 8.230 nan 0.000 0.484 180 P HA 0.256 nan 4.420 nan 0.000 0.268 180 P C 0.926 178.199 177.300 -0.044 0.000 1.204 180 P CA 0.416 63.461 63.100 -0.092 0.000 0.768 180 P CB 0.804 32.387 31.700 -0.196 0.000 0.842 181 G N 1.953 110.715 108.800 -0.063 0.000 2.246 181 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.273 181 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.273 181 G C 0.691 175.568 174.900 -0.040 0.000 1.055 181 G CA 0.095 45.156 45.100 -0.066 0.000 0.851 181 G HN 0.589 nan 8.290 nan 0.000 0.500 182 C N -1.022 118.254 119.300 -0.039 0.000 2.964 182 C HA 0.406 4.864 4.460 -0.003 0.000 0.358 182 C C 1.000 175.974 174.990 -0.026 0.000 1.289 182 C CA 0.433 59.436 59.018 -0.025 0.000 1.856 182 C CB -0.213 27.513 27.740 -0.023 0.000 2.488 182 C HN 0.949 nan 8.230 nan 0.000 0.604 183 D N 1.079 121.453 120.400 -0.043 0.000 3.620 183 D HA -0.142 4.496 4.640 -0.003 0.000 0.237 183 D C -0.198 176.088 176.300 -0.023 0.000 1.111 183 D CA 0.658 54.640 54.000 -0.031 0.000 1.070 183 D CB -0.495 40.298 40.800 -0.012 0.000 0.891 183 D HN 0.432 nan 8.370 nan 0.000 0.412 184 V N 0.307 120.177 119.914 -0.074 0.000 2.607 184 V HA 0.511 4.629 4.120 -0.003 0.000 0.289 184 V C 0.711 176.821 176.094 0.027 0.000 1.053 184 V CA -0.697 61.560 62.300 -0.070 0.000 0.996 184 V CB 1.879 33.453 31.823 -0.415 0.000 0.995 184 V HN 0.337 nan 8.190 nan 0.000 0.476 185 D N 4.204 124.708 120.400 0.173 0.000 2.470 185 D HA 0.418 5.056 4.640 -0.003 0.000 0.226 185 D C -0.607 175.791 176.300 0.163 0.000 1.196 185 D CA 0.348 54.428 54.000 0.134 0.000 0.979 185 D CB -0.237 40.631 40.800 0.113 0.000 1.059 185 D HN 0.640 nan 8.370 nan 0.000 0.515 186 L N 4.499 125.772 121.223 0.083 0.000 2.410 186 L HA 0.454 4.792 4.340 -0.003 0.000 0.270 186 L C -1.988 174.906 176.870 0.039 0.000 0.983 186 L CA -1.893 52.989 54.840 0.070 0.000 0.822 186 L CB 2.371 44.443 42.059 0.023 0.000 1.285 186 L HN 0.168 nan 8.230 nan 0.000 0.409 187 P HA 0.077 nan 4.420 nan 0.000 0.269 187 P C 0.375 177.700 177.300 0.041 0.000 1.209 187 P CA -0.223 62.901 63.100 0.041 0.000 0.776 187 P CB 1.248 32.974 31.700 0.043 0.000 0.876 188 A N 3.443 126.287 122.820 0.040 0.000 1.869 188 A HA -0.096 4.223 4.320 -0.003 0.000 0.218 188 A C 0.962 178.578 177.584 0.053 0.000 1.203 188 A CA 1.677 53.742 52.037 0.046 0.000 0.638 188 A CB -0.873 18.151 19.000 0.040 0.000 0.831 188 A HN 0.455 nan 8.150 nan 0.000 0.450 189 V N 0.728 120.671 119.914 0.048 0.000 2.409 189 V HA 0.418 4.536 4.120 -0.003 0.000 0.290 189 V C 0.241 176.365 176.094 0.050 0.000 1.017 189 V CA -0.251 62.079 62.300 0.050 0.000 0.841 189 V CB 1.198 33.046 31.823 0.042 0.000 1.003 189 V HN 0.623 nan 8.190 nan 0.000 0.426 190 S N 4.286 120.021 115.700 0.058 0.000 2.655 190 S HA 0.608 5.076 4.470 -0.003 0.000 0.265 190 S C 1.493 176.128 174.600 0.058 0.000 1.240 190 S CA 0.139 58.374 58.200 0.058 0.000 0.986 190 S CB 1.622 64.862 63.200 0.066 0.000 0.985 190 S HN 1.031 nan 8.310 nan 0.000 0.562 191 A N 1.259 124.112 122.820 0.055 0.000 1.883 191 A HA -0.103 4.215 4.320 -0.003 0.000 0.217 191 A C 2.177 179.801 177.584 0.066 0.000 1.186 191 A CA 1.655 53.724 52.037 0.054 0.000 0.624 191 A CB -0.997 18.029 19.000 0.044 0.000 0.822 191 A HN 0.898 nan 8.150 nan 0.000 0.444 192 K N -0.409 120.036 120.400 0.074 0.000 2.063 192 K HA -0.165 4.153 4.320 -0.003 0.000 0.208 192 K C 1.576 178.248 176.600 0.120 0.000 1.048 192 K CA 1.475 57.820 56.287 0.096 0.000 0.928 192 K CB -0.317 32.243 32.500 0.100 0.000 0.713 192 K HN 0.450 nan 8.250 nan 0.000 0.442 193 D N 0.601 121.060 120.400 0.098 0.000 2.097 193 D HA -0.135 4.503 4.640 -0.003 0.000 0.195 193 D C 2.006 178.350 176.300 0.073 0.000 0.989 193 D CA 1.118 55.168 54.000 0.083 0.000 0.827 193 D CB -0.132 40.710 40.800 0.069 0.000 0.966 193 D HN 0.165 nan 8.370 nan 0.000 0.456 194 R N 0.391 120.934 120.500 0.071 0.000 2.091 194 R HA -0.095 4.243 4.340 -0.003 0.000 0.238 194 R C 2.441 178.797 176.300 0.093 0.000 1.136 194 R CA 0.702 56.842 56.100 0.066 0.000 0.959 194 R CB -0.392 29.942 30.300 0.057 0.000 0.856 194 R HN 0.079 nan 8.270 nan 0.000 0.437 195 V N 1.367 121.355 119.914 0.123 0.000 2.358 195 V HA -0.226 3.892 4.120 -0.003 0.000 0.246 195 V C 1.501 177.768 176.094 0.288 0.000 1.047 195 V CA 1.904 64.316 62.300 0.187 0.000 1.035 195 V CB -0.358 31.558 31.823 0.156 0.000 0.658 195 V HN 0.276 nan 8.190 nan 0.000 0.452 196 D N -0.042 120.510 120.400 0.254 0.000 2.149 196 D HA -0.072 4.566 4.640 -0.003 0.000 0.201 196 D C 2.119 178.424 176.300 0.008 0.000 0.972 196 D CA 1.038 55.160 54.000 0.204 0.000 0.835 196 D CB -0.181 40.710 40.800 0.151 0.000 0.966 196 D HN 0.334 nan 8.370 nan 0.000 0.476 197 L N 0.312 121.536 121.223 0.001 0.000 2.141 197 L HA -0.167 4.171 4.340 -0.003 0.000 0.209 197 L C 2.437 179.306 176.870 -0.001 0.000 1.094 197 L CA 0.783 55.600 54.840 -0.039 0.000 0.763 197 L CB -0.233 41.813 42.059 -0.022 0.000 0.908 197 L HN -0.031 nan 8.230 nan 0.000 0.437 198 Q N 0.045 119.885 119.800 0.066 0.000 2.119 198 Q HA -0.216 4.122 4.340 -0.003 0.000 0.201 198 Q C 2.010 178.063 176.000 0.089 0.000 0.972 198 Q CA 1.642 57.489 55.803 0.073 0.000 0.847 198 Q CB -0.413 28.386 28.738 0.101 0.000 0.903 198 Q HN 0.407 nan 8.270 nan 0.000 0.433 199 F N -0.149 119.799 119.950 -0.003 0.000 2.126 199 F HA -0.081 4.444 4.527 -0.003 0.000 0.299 199 F C 1.846 177.589 175.800 -0.096 0.000 1.096 199 F CA 2.054 60.021 58.000 -0.054 0.000 1.255 199 F CB -0.700 38.162 39.000 -0.231 0.000 0.997 199 F HN 0.168 nan 8.300 nan 0.000 0.479 200 G N -0.302 108.404 108.800 -0.157 0.000 2.422 200 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.218 200 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.218 200 G C 1.724 176.491 174.900 -0.220 0.000 1.146 200 G CA 1.117 46.065 45.100 -0.253 0.000 0.769 200 G HN 0.358 nan 8.290 nan 0.000 0.547 201 V N 0.756 120.582 119.914 -0.146 0.000 2.307 201 V HA -0.153 3.966 4.120 -0.003 0.000 0.245 201 V C 2.647 178.663 176.094 -0.129 0.000 1.045 201 V CA 2.175 64.408 62.300 -0.111 0.000 1.024 201 V CB -0.549 31.238 31.823 -0.060 0.000 0.651 201 V HN 0.461 nan 8.190 nan 0.000 0.449 202 E N -0.299 119.813 120.200 -0.146 0.000 2.153 202 E HA -0.218 4.131 4.350 -0.003 0.000 0.194 202 E C 2.140 178.613 176.600 -0.212 0.000 0.988 202 E CA 0.975 57.288 56.400 -0.145 0.000 0.811 202 E CB -0.091 29.544 29.700 -0.108 0.000 0.746 202 E HN 0.502 nan 8.360 nan 0.000 0.466 203 Q N -0.710 118.881 119.800 -0.348 0.000 2.360 203 Q HA 0.076 4.415 4.340 -0.003 0.000 0.202 203 Q C 0.849 176.714 176.000 -0.225 0.000 0.915 203 Q CA 0.689 56.280 55.803 -0.354 0.000 0.943 203 Q CB 1.139 29.505 28.738 -0.620 0.000 1.064 203 Q HN 0.383 nan 8.270 nan 0.000 0.511 204 G N 1.601 110.289 108.800 -0.187 0.000 2.225 204 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.264 204 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.264 204 G C 0.369 175.191 174.900 -0.131 0.000 1.060 204 G CA 0.348 45.368 45.100 -0.134 0.000 0.833 204 G HN 0.333 nan 8.290 nan 0.000 0.498 205 V N -2.833 116.989 119.914 -0.154 0.000 2.963 205 V HA 0.422 4.540 4.120 -0.003 0.000 0.306 205 V C 1.183 177.204 176.094 -0.122 0.000 1.077 205 V CA 0.615 62.829 62.300 -0.144 0.000 1.124 205 V CB 1.106 32.824 31.823 -0.175 0.000 0.987 205 V HN 0.181 nan 8.190 nan 0.000 0.487 206 D N 2.946 123.276 120.400 -0.117 0.000 2.271 206 D HA 0.155 4.793 4.640 -0.003 0.000 0.206 206 D C 0.635 176.884 176.300 -0.085 0.000 0.967 206 D CA 1.516 55.463 54.000 -0.089 0.000 0.867 206 D CB 0.344 41.100 40.800 -0.074 0.000 0.960 206 D HN 0.834 nan 8.370 nan 0.000 0.509 207 M N -0.884 118.636 119.600 -0.133 0.000 2.643 207 M HA 0.394 4.872 4.480 -0.003 0.000 0.276 207 M C -1.968 174.213 176.300 -0.197 0.000 1.200 207 M CA -0.880 54.349 55.300 -0.118 0.000 0.863 207 M CB 2.465 35.026 32.600 -0.066 0.000 1.711 207 M HN -0.417 nan 8.290 nan 0.000 0.492 208 I N 2.601 123.116 120.570 -0.091 0.000 2.378 208 I HA 0.432 4.600 4.170 -0.003 0.000 0.291 208 I C -1.202 174.996 176.117 0.135 0.000 0.992 208 I CA -0.586 60.668 61.300 -0.077 0.000 1.154 208 I CB 1.233 39.209 38.000 -0.041 0.000 1.315 208 I HN 0.600 nan 8.210 nan 0.000 0.448 209 F N 4.840 124.762 119.950 -0.048 0.000 2.334 209 F HA 0.432 4.957 4.527 -0.004 0.000 0.365 209 F C 0.896 176.676 175.800 -0.034 0.000 1.124 209 F CA -1.489 56.491 58.000 -0.033 0.000 1.166 209 F CB 0.439 39.426 39.000 -0.021 0.000 1.355 209 F HN 0.467 nan 8.300 nan 0.000 0.532 210 A N 2.826 125.736 122.820 0.149 0.000 2.343 210 A HA 0.455 4.774 4.320 -0.003 0.000 0.305 210 A C 0.601 178.218 177.584 0.055 0.000 1.308 210 A CA -0.278 51.807 52.037 0.080 0.000 0.949 210 A CB -0.150 18.886 19.000 0.060 0.000 1.148 210 A HN 0.537 nan 8.150 nan 0.000 0.545 211 S N 1.450 117.190 115.700 0.066 0.000 2.562 211 S HA 0.356 4.824 4.470 -0.003 0.000 0.281 211 S C 0.013 174.683 174.600 0.118 0.000 1.333 211 S CA 0.073 58.288 58.200 0.025 0.000 1.052 211 S CB -0.360 62.898 63.200 0.097 0.000 0.884 211 S HN 0.735 nan 8.310 nan 0.000 0.506 212 F N 0.242 120.206 119.950 0.023 0.000 2.943 212 F HA -0.162 4.363 4.527 -0.003 0.000 0.258 212 F C 0.165 175.974 175.800 0.014 0.000 0.995 212 F CA -0.153 57.856 58.000 0.015 0.000 0.896 212 F CB -1.425 37.584 39.000 0.015 0.000 0.821 212 F HN 0.383 nan 8.300 nan 0.000 0.828 213 I N 1.743 122.378 120.570 0.108 0.000 2.452 213 I HA 0.078 4.246 4.170 -0.003 0.000 0.287 213 I C 1.527 177.689 176.117 0.075 0.000 1.079 213 I CA 0.453 61.800 61.300 0.079 0.000 1.387 213 I CB 1.132 39.154 38.000 0.036 0.000 1.404 213 I HN 0.479 nan 8.210 nan 0.000 0.522 214 R N 4.033 124.578 120.500 0.076 0.000 2.369 214 R HA 0.214 4.552 4.340 -0.003 0.000 0.210 214 R C 0.272 176.596 176.300 0.041 0.000 0.881 214 R CA -0.105 56.035 56.100 0.066 0.000 1.031 214 R CB 0.472 30.818 30.300 0.077 0.000 1.184 214 R HN 0.574 nan 8.270 nan 0.000 0.581 215 S N -1.341 114.380 115.700 0.036 0.000 2.607 215 S HA 0.654 5.122 4.470 -0.003 0.000 0.273 215 S C 0.483 175.096 174.600 0.021 0.000 1.148 215 S CA -0.495 57.720 58.200 0.025 0.000 0.833 215 S CB 1.797 65.013 63.200 0.026 0.000 1.130 215 S HN 0.094 nan 8.310 nan 0.000 0.470 216 A N 0.665 123.494 122.820 0.014 0.000 1.969 216 A HA 0.024 4.342 4.320 -0.003 0.000 0.218 216 A C 1.917 179.509 177.584 0.014 0.000 1.169 216 A CA 1.581 53.625 52.037 0.012 0.000 0.635 216 A CB -1.058 17.946 19.000 0.006 0.000 0.810 216 A HN 0.971 nan 8.150 nan 0.000 0.445 217 E N -0.366 119.844 120.200 0.016 0.000 2.085 217 E HA -0.301 4.047 4.350 -0.003 0.000 0.194 217 E C 2.179 178.792 176.600 0.021 0.000 0.994 217 E CA 1.539 57.949 56.400 0.017 0.000 0.801 217 E CB -0.163 29.547 29.700 0.017 0.000 0.743 217 E HN 0.780 nan 8.360 nan 0.000 0.453 218 Q N 0.138 119.953 119.800 0.026 0.000 2.124 218 Q HA -0.150 4.188 4.340 -0.003 0.000 0.202 218 Q C 2.197 178.215 176.000 0.030 0.000 0.977 218 Q CA 1.616 57.438 55.803 0.032 0.000 0.850 218 Q CB 0.153 28.915 28.738 0.041 0.000 0.901 218 Q HN 0.227 nan 8.270 nan 0.000 0.429 219 V N 0.314 120.243 119.914 0.026 0.000 2.343 219 V HA -0.224 3.894 4.120 -0.003 0.000 0.247 219 V C 2.302 178.408 176.094 0.018 0.000 1.051 219 V CA 1.872 64.185 62.300 0.022 0.000 1.036 219 V CB -1.224 30.609 31.823 0.017 0.000 0.654 219 V HN 0.605 nan 8.190 nan 0.000 0.451 220 G N -0.301 108.509 108.800 0.017 0.000 2.418 220 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.217 220 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.217 220 G C 1.245 176.154 174.900 0.016 0.000 1.158 220 G CA 0.973 46.082 45.100 0.014 0.000 0.771 220 G HN 0.492 nan 8.290 nan 0.000 0.545 221 D N 0.304 120.716 120.400 0.019 0.000 2.123 221 D HA -0.106 4.532 4.640 -0.003 0.000 0.196 221 D C 2.763 179.076 176.300 0.021 0.000 0.992 221 D CA 0.876 54.889 54.000 0.021 0.000 0.833 221 D CB -0.409 40.407 40.800 0.026 0.000 0.954 221 D HN 0.218 nan 8.370 nan 0.000 0.455 222 V N 0.687 120.614 119.914 0.022 0.000 2.358 222 V HA -0.206 3.912 4.120 -0.003 0.000 0.246 222 V C 2.556 178.657 176.094 0.011 0.000 1.047 222 V CA 1.526 63.837 62.300 0.018 0.000 1.035 222 V CB -0.412 31.424 31.823 0.021 0.000 0.658 222 V HN 0.088 nan 8.190 nan 0.000 0.452 223 R N 0.278 120.784 120.500 0.011 0.000 2.081 223 R HA -0.179 4.159 4.340 -0.003 0.000 0.235 223 R C 2.374 178.678 176.300 0.007 0.000 1.131 223 R CA 1.671 57.776 56.100 0.007 0.000 0.960 223 R CB -0.169 30.136 30.300 0.008 0.000 0.856 223 R HN 0.449 nan 8.270 nan 0.000 0.436 224 K N -0.308 120.098 120.400 0.010 0.000 2.097 224 K HA -0.093 4.225 4.320 -0.003 0.000 0.206 224 K C 1.999 178.606 176.600 0.011 0.000 1.049 224 K CA 1.430 57.724 56.287 0.011 0.000 0.933 224 K CB -0.110 32.398 32.500 0.013 0.000 0.717 224 K HN 0.232 nan 8.250 nan 0.000 0.442 225 A N 0.924 123.751 122.820 0.013 0.000 1.969 225 A HA -0.085 4.233 4.320 -0.003 0.000 0.218 225 A C 2.014 179.603 177.584 0.009 0.000 1.169 225 A CA 1.137 53.183 52.037 0.015 0.000 0.635 225 A CB -0.451 18.561 19.000 0.019 0.000 0.810 225 A HN 0.154 nan 8.150 nan 0.000 0.445 226 L N -1.383 119.840 121.223 0.001 0.000 2.179 226 L HA 0.195 4.534 4.340 -0.003 0.000 0.208 226 L C 1.679 178.546 176.870 -0.005 0.000 1.096 226 L CA 0.494 55.329 54.840 -0.008 0.000 0.779 226 L CB -1.056 40.993 42.059 -0.016 0.000 0.922 226 L HN 0.627 nan 8.230 nan 0.000 0.443 227 G N 0.070 108.870 108.800 0.000 0.000 2.645 227 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.239 227 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.239 227 G C -2.078 172.822 174.900 -0.001 0.000 1.331 227 G CA -0.138 44.964 45.100 0.002 0.000 0.890 227 G HN 0.099 nan 8.290 nan 0.000 0.572 228 P HA 0.037 nan 4.420 nan 0.000 0.219 228 P C 1.818 179.116 177.300 -0.004 0.000 1.150 228 P CA 1.440 64.540 63.100 -0.000 0.000 0.814 228 P CB 0.079 31.780 31.700 0.002 0.000 0.787 229 K N -0.044 120.352 120.400 -0.006 0.000 2.097 229 K HA 0.015 4.333 4.320 -0.003 0.000 0.205 229 K C 1.724 178.313 176.600 -0.018 0.000 1.050 229 K CA 1.438 57.718 56.287 -0.012 0.000 0.938 229 K CB -1.012 31.480 32.500 -0.014 0.000 0.718 229 K HN 0.148 nan 8.250 nan 0.000 0.442 230 G N 1.090 109.879 108.800 -0.018 0.000 3.609 230 G HA2 -0.005 3.954 3.960 -0.003 0.000 0.280 230 G HA3 -0.005 3.954 3.960 -0.003 0.000 0.280 230 G C 1.113 176.003 174.900 -0.017 0.000 1.155 230 G CA -0.333 44.752 45.100 -0.025 0.000 0.876 230 G HN 0.346 nan 8.290 nan 0.000 0.535 231 R N -0.717 119.777 120.500 -0.010 0.000 2.189 231 R HA 0.055 4.394 4.340 -0.003 0.000 0.218 231 R C 0.528 176.826 176.300 -0.003 0.000 1.074 231 R CA 1.180 57.277 56.100 -0.004 0.000 0.991 231 R CB 0.019 30.319 30.300 -0.000 0.000 0.883 231 R HN 0.003 nan 8.270 nan 0.000 0.457 232 D N 0.821 121.217 120.400 -0.007 0.000 2.349 232 D HA 0.187 4.826 4.640 -0.003 0.000 0.214 232 D C 0.199 176.492 176.300 -0.012 0.000 1.063 232 D CA 0.106 54.103 54.000 -0.005 0.000 0.847 232 D CB 0.246 41.045 40.800 -0.002 0.000 0.933 232 D HN 0.256 nan 8.370 nan 0.000 0.513 233 I N 1.320 121.878 120.570 -0.020 0.000 2.441 233 I HA 0.073 4.242 4.170 -0.003 0.000 0.287 233 I C 0.784 176.893 176.117 -0.013 0.000 1.049 233 I CA -0.189 61.094 61.300 -0.029 0.000 1.381 233 I CB 0.788 38.760 38.000 -0.047 0.000 1.409 233 I HN -0.346 nan 8.210 nan 0.000 0.523 234 M N 6.828 126.425 119.600 -0.005 0.000 2.200 234 M HA 0.343 4.821 4.480 -0.003 0.000 0.355 234 M C -0.426 175.893 176.300 0.032 0.000 1.283 234 M CA 0.051 55.363 55.300 0.019 0.000 1.124 234 M CB 0.747 33.369 32.600 0.037 0.000 1.625 234 M HN 0.405 nan 8.290 nan 0.000 0.463 235 I N 4.896 125.488 120.570 0.038 0.000 2.306 235 I HA 0.262 4.430 4.170 -0.003 0.000 0.288 235 I C -0.487 175.671 176.117 0.069 0.000 1.036 235 I CA -0.536 60.794 61.300 0.049 0.000 1.221 235 I CB 0.586 38.603 38.000 0.029 0.000 1.385 235 I HN 0.465 nan 8.210 nan 0.000 0.472 236 I N 5.759 126.405 120.570 0.125 0.000 2.304 236 I HA 0.182 4.351 4.170 -0.003 0.000 0.291 236 I C 0.103 176.249 176.117 0.048 0.000 1.018 236 I CA -0.436 60.923 61.300 0.099 0.000 1.260 236 I CB 0.980 39.082 38.000 0.169 0.000 1.390 236 I HN 0.524 nan 8.210 nan 0.000 0.475 237 C N 6.635 125.936 119.300 0.001 0.000 2.394 237 C HA 0.256 4.714 4.460 -0.003 0.000 0.362 237 C C 0.942 175.897 174.990 -0.057 0.000 1.268 237 C CA -0.843 58.168 59.018 -0.012 0.000 1.828 237 C CB -0.413 27.324 27.740 -0.005 0.000 2.442 237 C HN 0.597 nan 8.230 nan 0.000 0.549 238 K N 3.700 124.060 120.400 -0.067 0.000 2.285 238 K HA 0.398 4.716 4.320 -0.003 0.000 0.286 238 K C -0.351 176.180 176.600 -0.115 0.000 1.072 238 K CA -0.169 56.044 56.287 -0.123 0.000 0.913 238 K CB 0.518 32.924 32.500 -0.157 0.000 1.067 238 K HN 0.508 nan 8.250 nan 0.000 0.479 239 I N 4.638 125.144 120.570 -0.108 0.000 2.291 239 I HA 0.039 4.208 4.170 -0.003 0.000 0.292 239 I C 0.786 176.839 176.117 -0.106 0.000 1.064 239 I CA 0.219 61.470 61.300 -0.081 0.000 1.269 239 I CB 0.347 38.311 38.000 -0.059 0.000 1.418 239 I HN 0.779 nan 8.210 nan 0.000 0.485 240 E N 4.334 124.468 120.200 -0.109 0.000 2.846 240 E HA 0.170 4.518 4.350 -0.003 0.000 0.211 240 E C -0.529 176.106 176.600 0.058 0.000 0.975 240 E CA -0.472 55.851 56.400 -0.128 0.000 1.211 240 E CB 0.352 29.798 29.700 -0.423 0.000 1.052 240 E HN 0.649 nan 8.360 nan 0.000 0.487 241 N N -0.542 118.217 118.700 0.099 0.000 2.972 241 N HA 0.060 4.799 4.740 -0.003 0.000 0.262 241 N C 0.409 175.984 175.510 0.108 0.000 1.478 241 N CA -0.796 52.343 53.050 0.148 0.000 0.841 241 N CB 0.470 39.088 38.487 0.218 0.000 1.512 241 N HN -0.068 nan 8.380 nan 0.000 0.548 242 H N -0.223 118.865 119.070 0.030 0.000 2.321 242 H HA -0.116 4.439 4.556 -0.003 0.000 0.300 242 H C 1.236 176.573 175.328 0.015 0.000 1.087 242 H CA 2.594 58.650 56.048 0.013 0.000 1.319 242 H CB 0.341 30.106 29.762 0.004 0.000 1.379 242 H HN 0.761 nan 8.280 nan 0.000 0.501 243 Q N -0.229 119.647 119.800 0.126 0.000 2.167 243 Q HA -0.033 4.305 4.340 -0.003 0.000 0.202 243 Q C 2.465 178.467 176.000 0.004 0.000 0.970 243 Q CA 1.156 56.995 55.803 0.059 0.000 0.855 243 Q CB -0.560 28.236 28.738 0.097 0.000 0.911 243 Q HN 0.393 nan 8.270 nan 0.000 0.438 244 G N 1.586 110.399 108.800 0.021 0.000 2.440 244 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.218 244 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.218 244 G C 1.543 176.422 174.900 -0.035 0.000 1.154 244 G CA 1.147 46.249 45.100 0.004 0.000 0.767 244 G HN 0.254 nan 8.290 nan 0.000 0.552 245 V N 0.424 120.298 119.914 -0.067 0.000 2.358 245 V HA -0.211 3.908 4.120 -0.003 0.000 0.246 245 V C 2.711 178.736 176.094 -0.115 0.000 1.047 245 V CA 2.194 64.437 62.300 -0.095 0.000 1.035 245 V CB -0.582 31.168 31.823 -0.121 0.000 0.658 245 V HN 0.487 nan 8.190 nan 0.000 0.452 246 Q N 0.546 120.247 119.800 -0.164 0.000 2.061 246 Q HA -0.199 4.139 4.340 -0.003 0.000 0.204 246 Q C 1.421 177.381 176.000 -0.066 0.000 0.984 246 Q CA 1.811 57.530 55.803 -0.141 0.000 0.846 246 Q CB -0.037 28.607 28.738 -0.156 0.000 0.902 246 Q HN 0.605 nan 8.270 nan 0.000 0.421 247 N N 0.429 119.103 118.700 -0.043 0.000 2.295 247 N HA 0.005 4.743 4.740 -0.003 0.000 0.221 247 N C 0.872 176.369 175.510 -0.021 0.000 1.129 247 N CA 0.038 53.075 53.050 -0.022 0.000 0.836 247 N CB 0.346 38.830 38.487 -0.005 0.000 1.040 247 N HN 0.267 nan 8.380 nan 0.000 0.494 248 I N 1.297 121.848 120.570 -0.031 0.000 2.335 248 I HA -0.231 3.937 4.170 -0.003 0.000 0.251 248 I C 1.454 177.559 176.117 -0.021 0.000 1.129 248 I CA 1.486 62.770 61.300 -0.028 0.000 1.402 248 I CB 0.010 37.989 38.000 -0.035 0.000 1.069 248 I HN 0.014 nan 8.210 nan 0.000 0.424 249 D N -0.238 120.149 120.400 -0.020 0.000 2.097 249 D HA -0.138 4.501 4.640 -0.003 0.000 0.197 249 D C 2.447 178.739 176.300 -0.013 0.000 0.984 249 D CA 1.812 55.802 54.000 -0.017 0.000 0.826 249 D CB -0.233 40.557 40.800 -0.017 0.000 0.973 249 D HN 0.488 nan 8.370 nan 0.000 0.460 250 S N 0.376 116.069 115.700 -0.011 0.000 2.383 250 S HA -0.078 4.390 4.470 -0.003 0.000 0.227 250 S C 2.324 176.921 174.600 -0.005 0.000 1.026 250 S CA 0.422 58.617 58.200 -0.008 0.000 0.981 250 S CB -0.589 62.608 63.200 -0.005 0.000 0.818 250 S HN 0.217 nan 8.310 nan 0.000 0.472 251 I N 1.593 122.160 120.570 -0.006 0.000 2.179 251 I HA -0.155 4.014 4.170 -0.003 0.000 0.242 251 I C 2.432 178.546 176.117 -0.005 0.000 1.088 251 I CA 1.390 62.688 61.300 -0.003 0.000 1.357 251 I CB -0.434 37.563 38.000 -0.005 0.000 1.051 251 I HN 0.259 nan 8.210 nan 0.000 0.409 252 I N 0.529 121.093 120.570 -0.010 0.000 2.163 252 I HA -0.316 3.852 4.170 -0.003 0.000 0.243 252 I C 2.608 178.721 176.117 -0.007 0.000 1.085 252 I CA 1.507 62.800 61.300 -0.010 0.000 1.347 252 I CB -0.318 37.674 38.000 -0.013 0.000 1.044 252 I HN 0.238 nan 8.210 nan 0.000 0.408 253 E N 1.040 121.236 120.200 -0.007 0.000 2.085 253 E HA -0.244 4.105 4.350 -0.003 0.000 0.194 253 E C 2.043 178.641 176.600 -0.003 0.000 0.994 253 E CA 1.470 57.866 56.400 -0.007 0.000 0.801 253 E CB -0.003 29.691 29.700 -0.009 0.000 0.743 253 E HN 0.325 nan 8.360 nan 0.000 0.453 254 E N 0.186 120.386 120.200 -0.001 0.000 2.230 254 E HA -0.003 4.346 4.350 -0.003 0.000 0.192 254 E C 0.791 177.394 176.600 0.006 0.000 0.987 254 E CA 0.671 57.073 56.400 0.003 0.000 0.841 254 E CB -0.013 29.691 29.700 0.005 0.000 0.783 254 E HN 0.297 nan 8.360 nan 0.000 0.481 255 S N 0.388 116.091 115.700 0.005 0.000 2.669 255 S HA 0.189 4.657 4.470 -0.003 0.000 0.270 255 S C 0.530 175.136 174.600 0.010 0.000 1.225 255 S CA -0.668 57.537 58.200 0.009 0.000 0.991 255 S CB 1.280 64.483 63.200 0.006 0.000 0.987 255 S HN -0.130 nan 8.310 nan 0.000 0.552 256 D N 0.307 120.717 120.400 0.017 0.000 2.340 256 D HA 0.356 4.995 4.640 -0.003 0.000 0.217 256 D C 0.739 177.051 176.300 0.019 0.000 1.081 256 D CA 0.628 54.640 54.000 0.020 0.000 0.842 256 D CB 0.422 41.238 40.800 0.028 0.000 0.934 256 D HN 0.839 nan 8.370 nan 0.000 0.511 257 G N 0.351 109.157 108.800 0.010 0.000 2.336 257 G HA2 0.250 4.209 3.960 -0.003 0.000 0.300 257 G HA3 0.250 4.209 3.960 -0.003 0.000 0.300 257 G C -1.934 172.954 174.900 -0.020 0.000 1.375 257 G CA -0.806 44.293 45.100 -0.002 0.000 0.885 257 G HN -0.051 nan 8.290 nan 0.000 0.599 258 I N 0.607 121.150 120.570 -0.045 0.000 2.647 258 I HA 0.572 4.741 4.170 -0.003 0.000 0.295 258 I C -0.127 175.919 176.117 -0.119 0.000 1.078 258 I CA -0.801 60.458 61.300 -0.068 0.000 1.048 258 I CB 1.952 39.921 38.000 -0.051 0.000 1.239 258 I HN 0.725 nan 8.210 nan 0.000 0.421 259 M N 5.716 125.222 119.600 -0.157 0.000 2.227 259 M HA 0.432 4.911 4.480 -0.003 0.000 0.335 259 M C -1.172 175.041 176.300 -0.145 0.000 1.053 259 M CA -0.744 54.435 55.300 -0.202 0.000 0.973 259 M CB 1.593 33.997 32.600 -0.327 0.000 1.623 259 M HN 0.280 nan 8.290 nan 0.000 0.434 260 V N 5.289 125.133 119.914 -0.118 0.000 2.326 260 V HA 0.210 4.328 4.120 -0.003 0.000 0.249 260 V C 0.646 176.679 176.094 -0.101 0.000 1.114 260 V CA -0.328 61.917 62.300 -0.092 0.000 1.028 260 V CB -0.294 31.490 31.823 -0.064 0.000 1.170 260 V HN 0.861 nan 8.190 nan 0.000 0.494 261 A N 5.711 128.460 122.820 -0.120 0.000 3.004 261 A HA 0.325 4.644 4.320 -0.003 0.000 0.286 261 A C 1.494 179.018 177.584 -0.101 0.000 1.632 261 A CA -0.391 51.568 52.037 -0.129 0.000 1.339 261 A CB -0.340 18.547 19.000 -0.189 0.000 1.136 261 A HN 0.822 nan 8.150 nan 0.000 0.577 262 R N 1.313 121.772 120.500 -0.068 0.000 2.148 262 R HA -0.112 4.226 4.340 -0.003 0.000 0.227 262 R C 2.253 178.533 176.300 -0.034 0.000 1.103 262 R CA 1.181 57.253 56.100 -0.045 0.000 0.983 262 R CB -0.133 30.148 30.300 -0.032 0.000 0.874 262 R HN 0.686 nan 8.270 nan 0.000 0.451 263 G N 1.866 110.648 108.800 -0.031 0.000 2.639 263 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.216 263 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.216 263 G C 0.996 175.894 174.900 -0.003 0.000 1.267 263 G CA 1.190 46.286 45.100 -0.007 0.000 0.801 263 G HN 0.234 nan 8.290 nan 0.000 0.592 264 D N 0.119 120.506 120.400 -0.021 0.000 2.117 264 D HA -0.064 4.575 4.640 -0.003 0.000 0.197 264 D C 2.510 178.817 176.300 0.013 0.000 0.987 264 D CA 0.388 54.399 54.000 0.018 0.000 0.829 264 D CB -0.096 40.682 40.800 -0.036 0.000 0.961 264 D HN 0.161 nan 8.370 nan 0.000 0.460 265 L N 0.949 122.154 121.223 -0.030 0.000 2.042 265 L HA -0.127 4.211 4.340 -0.003 0.000 0.210 265 L C 2.269 179.130 176.870 -0.015 0.000 1.076 265 L CA 1.608 56.437 54.840 -0.018 0.000 0.749 265 L CB -0.627 41.409 42.059 -0.038 0.000 0.893 265 L HN 0.045 nan 8.230 nan 0.000 0.432 266 G N -1.867 106.921 108.800 -0.020 0.000 2.776 266 G HA2 -0.016 3.943 3.960 -0.003 0.000 0.209 266 G HA3 -0.016 3.943 3.960 -0.003 0.000 0.209 266 G C 1.257 176.134 174.900 -0.039 0.000 1.145 266 G CA 0.651 45.738 45.100 -0.023 0.000 0.791 266 G HN 0.354 nan 8.290 nan 0.000 0.530 267 V N -0.800 119.082 119.914 -0.054 0.000 3.151 267 V HA 0.127 4.246 4.120 -0.003 0.000 0.241 267 V C 2.240 178.221 176.094 -0.189 0.000 1.173 267 V CA 0.871 63.087 62.300 -0.139 0.000 1.154 267 V CB 0.548 32.301 31.823 -0.117 0.000 0.898 267 V HN 0.234 nan 8.190 nan 0.000 0.473 268 E N 1.079 121.231 120.200 -0.080 0.000 2.107 268 E HA 0.038 4.386 4.350 -0.003 0.000 0.191 268 E C 0.838 177.423 176.600 -0.026 0.000 0.982 268 E CA 0.806 57.179 56.400 -0.045 0.000 0.809 268 E CB 0.079 29.810 29.700 0.052 0.000 0.756 268 E HN 0.782 nan 8.360 nan 0.000 0.459 269 I N -3.133 117.433 120.570 -0.006 0.000 2.750 269 I HA 0.546 4.714 4.170 -0.003 0.000 0.308 269 I C -2.404 173.705 176.117 -0.014 0.000 1.016 269 I CA -3.072 58.237 61.300 0.015 0.000 1.098 269 I CB 1.846 39.874 38.000 0.048 0.000 1.279 269 I HN -0.300 nan 8.210 nan 0.000 0.454 270 P HA 0.022 nan 4.420 nan 0.000 0.264 270 P C 0.416 177.712 177.300 -0.007 0.000 1.183 270 P CA 0.222 63.318 63.100 -0.006 0.000 0.763 270 P CB 0.946 32.650 31.700 0.006 0.000 0.807 271 A N 4.667 127.480 122.820 -0.011 0.000 1.948 271 A HA -0.227 4.091 4.320 -0.003 0.000 0.220 271 A C 1.832 179.412 177.584 -0.006 0.000 1.177 271 A CA 1.749 53.780 52.037 -0.010 0.000 0.636 271 A CB -0.873 18.121 19.000 -0.009 0.000 0.815 271 A HN 0.673 nan 8.150 nan 0.000 0.449 272 E N 0.051 120.249 120.200 -0.003 0.000 2.347 272 E HA -0.141 4.207 4.350 -0.003 0.000 0.196 272 E C 1.006 177.604 176.600 -0.002 0.000 1.008 272 E CA 0.895 57.294 56.400 -0.002 0.000 0.852 272 E CB -0.285 29.414 29.700 -0.001 0.000 0.783 272 E HN 0.508 nan 8.360 nan 0.000 0.505 273 K N 1.051 121.450 120.400 -0.001 0.000 2.432 273 K HA 0.061 4.379 4.320 -0.003 0.000 0.196 273 K C 2.135 178.730 176.600 -0.008 0.000 1.038 273 K CA 0.459 56.745 56.287 -0.002 0.000 0.986 273 K CB 0.049 32.552 32.500 0.005 0.000 0.782 273 K HN 0.065 nan 8.250 nan 0.000 0.485 274 V N 1.213 121.122 119.914 -0.009 0.000 2.427 274 V HA -0.196 3.923 4.120 -0.003 0.000 0.248 274 V C 2.443 178.529 176.094 -0.013 0.000 1.051 274 V CA 1.223 63.514 62.300 -0.014 0.000 1.048 274 V CB -0.517 31.297 31.823 -0.014 0.000 0.666 274 V HN -0.038 nan 8.190 nan 0.000 0.456 275 V N -0.165 119.744 119.914 -0.009 0.000 2.287 275 V HA -0.245 3.874 4.120 -0.003 0.000 0.248 275 V C 2.389 178.477 176.094 -0.009 0.000 1.053 275 V CA 2.113 64.409 62.300 -0.006 0.000 1.027 275 V CB -0.591 31.231 31.823 -0.003 0.000 0.646 275 V HN 0.421 nan 8.190 nan 0.000 0.447 276 V N 0.011 119.919 119.914 -0.011 0.000 2.379 276 V HA -0.146 3.972 4.120 -0.003 0.000 0.245 276 V C 2.716 178.799 176.094 -0.019 0.000 1.044 276 V CA 1.642 63.933 62.300 -0.014 0.000 1.036 276 V CB -1.051 30.764 31.823 -0.014 0.000 0.664 276 V HN 0.534 nan 8.190 nan 0.000 0.453 277 A N -0.443 122.364 122.820 -0.021 0.000 1.892 277 A HA -0.374 3.944 4.320 -0.003 0.000 0.218 277 A C 2.257 179.825 177.584 -0.026 0.000 1.188 277 A CA 2.512 54.533 52.037 -0.028 0.000 0.631 277 A CB -0.671 18.310 19.000 -0.031 0.000 0.822 277 A HN 0.613 nan 8.150 nan 0.000 0.447 278 Q N -0.408 119.380 119.800 -0.021 0.000 2.096 278 Q HA -0.233 4.105 4.340 -0.003 0.000 0.204 278 Q C 2.027 178.020 176.000 -0.012 0.000 0.982 278 Q CA 2.028 57.820 55.803 -0.018 0.000 0.850 278 Q CB -0.133 28.598 28.738 -0.013 0.000 0.901 278 Q HN 0.709 nan 8.270 nan 0.000 0.422 279 K N -0.039 120.354 120.400 -0.011 0.000 2.057 279 K HA -0.102 4.216 4.320 -0.003 0.000 0.206 279 K C 2.067 178.658 176.600 -0.015 0.000 1.050 279 K CA 1.403 57.683 56.287 -0.011 0.000 0.935 279 K CB -0.056 32.435 32.500 -0.016 0.000 0.715 279 K HN 0.271 nan 8.250 nan 0.000 0.439 280 I N 1.114 121.673 120.570 -0.019 0.000 2.202 280 I HA -0.266 3.903 4.170 -0.003 0.000 0.242 280 I C 2.132 178.238 176.117 -0.018 0.000 1.091 280 I CA 1.077 62.364 61.300 -0.021 0.000 1.368 280 I CB -0.210 37.775 38.000 -0.026 0.000 1.058 280 I HN 0.116 nan 8.210 nan 0.000 0.410 281 L N 0.308 121.518 121.223 -0.021 0.000 2.093 281 L HA -0.179 4.160 4.340 -0.003 0.000 0.208 281 L C 2.544 179.406 176.870 -0.012 0.000 1.085 281 L CA 1.569 56.396 54.840 -0.022 0.000 0.755 281 L CB -0.576 41.464 42.059 -0.031 0.000 0.904 281 L HN 0.269 nan 8.230 nan 0.000 0.435 282 I N -0.678 119.890 120.570 -0.003 0.000 2.202 282 I HA -0.230 3.939 4.170 -0.003 0.000 0.242 282 I C 2.669 178.807 176.117 0.036 0.000 1.091 282 I CA 1.039 62.349 61.300 0.017 0.000 1.368 282 I CB -0.223 37.794 38.000 0.028 0.000 1.058 282 I HN 0.156 nan 8.210 nan 0.000 0.410 283 S N 0.545 116.260 115.700 0.025 0.000 2.368 283 S HA -0.161 4.307 4.470 -0.003 0.000 0.224 283 S C 1.981 176.594 174.600 0.021 0.000 1.029 283 S CA 1.273 59.490 58.200 0.029 0.000 0.988 283 S CB -0.121 63.076 63.200 -0.004 0.000 0.838 283 S HN 0.318 nan 8.310 nan 0.000 0.462 284 K N 0.188 120.591 120.400 0.004 0.000 2.057 284 K HA -0.077 4.242 4.320 -0.003 0.000 0.207 284 K C 2.324 178.922 176.600 -0.002 0.000 1.049 284 K CA 1.352 57.637 56.287 -0.003 0.000 0.931 284 K CB -0.307 32.186 32.500 -0.011 0.000 0.714 284 K HN 0.346 nan 8.250 nan 0.000 0.440 285 C N 0.791 120.091 119.300 -0.000 0.000 2.446 285 C HA -0.069 4.389 4.460 -0.003 0.000 0.277 285 C C 2.200 177.188 174.990 -0.004 0.000 1.275 285 C CA 0.684 59.699 59.018 -0.005 0.000 1.727 285 C CB -1.211 26.525 27.740 -0.006 0.000 2.010 285 C HN 0.556 nan 8.230 nan 0.000 0.486 286 N N 0.575 119.287 118.700 0.020 0.000 2.061 286 N HA -0.167 4.571 4.740 -0.003 0.000 0.193 286 N C 1.535 177.033 175.510 -0.020 0.000 1.030 286 N CA 1.562 54.628 53.050 0.026 0.000 0.856 286 N CB -0.168 38.407 38.487 0.148 0.000 1.023 286 N HN 0.316 nan 8.380 nan 0.000 0.424 287 V N 0.980 120.891 119.914 -0.005 0.000 2.515 287 V HA -0.135 3.983 4.120 -0.003 0.000 0.250 287 V C 2.121 178.191 176.094 -0.039 0.000 1.058 287 V CA 1.715 63.999 62.300 -0.026 0.000 1.064 287 V CB -0.573 31.247 31.823 -0.005 0.000 0.675 287 V HN 0.363 nan 8.190 nan 0.000 0.461 288 A N -0.558 122.245 122.820 -0.028 0.000 2.123 288 A HA 0.373 4.691 4.320 -0.003 0.000 0.214 288 A C 1.924 179.488 177.584 -0.033 0.000 1.152 288 A CA 0.994 53.017 52.037 -0.023 0.000 0.728 288 A CB -0.403 18.588 19.000 -0.015 0.000 0.814 288 A HN 1.249 nan 8.150 nan 0.000 0.464 289 G N -0.414 108.353 108.800 -0.054 0.000 2.212 289 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.255 289 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.255 289 G C -0.089 174.791 174.900 -0.032 0.000 1.062 289 G CA 0.521 45.583 45.100 -0.064 0.000 0.815 289 G HN 0.580 nan 8.290 nan 0.000 0.497 290 K N 0.618 121.003 120.400 -0.024 0.000 2.259 290 K HA 0.526 4.844 4.320 -0.003 0.000 0.249 290 K C -2.453 174.140 176.600 -0.012 0.000 0.942 290 K CA -2.151 54.129 56.287 -0.012 0.000 0.816 290 K CB 2.648 35.144 32.500 -0.007 0.000 1.155 290 K HN 0.020 nan 8.250 nan 0.000 0.428 291 P HA -0.000 nan 4.420 nan 0.000 0.268 291 P C -0.837 176.453 177.300 -0.016 0.000 1.205 291 P CA -0.212 62.885 63.100 -0.004 0.000 0.771 291 P CB 0.893 32.600 31.700 0.013 0.000 0.858 292 V N 4.882 124.783 119.914 -0.021 0.000 2.709 292 V HA 0.513 4.631 4.120 -0.003 0.000 0.308 292 V C -0.683 175.381 176.094 -0.049 0.000 1.062 292 V CA -0.997 61.281 62.300 -0.037 0.000 0.901 292 V CB 1.685 33.496 31.823 -0.021 0.000 1.003 292 V HN 0.318 nan 8.190 nan 0.000 0.425 293 I N 6.054 126.570 120.570 -0.090 0.000 2.433 293 I HA 0.468 4.636 4.170 -0.003 0.000 0.292 293 I C -0.356 175.703 176.117 -0.096 0.000 1.001 293 I CA -0.422 60.813 61.300 -0.108 0.000 1.119 293 I CB 1.740 39.616 38.000 -0.207 0.000 1.289 293 I HN 0.640 nan 8.210 nan 0.000 0.438 294 C N 6.355 125.615 119.300 -0.066 0.000 2.273 294 C HA 0.874 5.332 4.460 -0.003 0.000 0.328 294 C C 0.399 175.355 174.990 -0.057 0.000 1.275 294 C CA -0.101 58.884 59.018 -0.055 0.000 1.704 294 C CB -0.601 27.121 27.740 -0.031 0.000 2.326 294 C HN 0.866 nan 8.230 nan 0.000 0.517 295 A N 4.484 127.266 122.820 -0.064 0.000 2.423 295 A HA 0.931 5.249 4.320 -0.003 0.000 0.304 295 A C -0.090 177.473 177.584 -0.035 0.000 1.104 295 A CA -0.170 51.835 52.037 -0.055 0.000 0.757 295 A CB 0.948 19.897 19.000 -0.084 0.000 1.313 295 A HN 1.421 nan 8.150 nan 0.000 0.423 296 T N 1.060 115.604 114.554 -0.017 0.000 0.630 296 T HA -0.090 4.259 4.350 -0.003 0.000 0.765 296 T C 0.033 174.733 174.700 -0.001 0.000 0.991 296 T CA 0.843 62.940 62.100 -0.005 0.000 4.032 296 T CB -1.483 67.380 68.868 -0.010 0.000 2.278 296 T HN 1.514 nan 8.240 nan 0.000 0.395 297 Q N -0.046 119.759 119.800 0.007 0.000 2.489 297 Q HA -0.245 4.093 4.340 -0.003 0.000 0.259 297 Q C 1.539 177.541 176.000 0.003 0.000 0.934 297 Q CA 1.403 57.212 55.803 0.009 0.000 1.131 297 Q CB -1.063 27.683 28.738 0.014 0.000 1.472 297 Q HN 0.844 nan 8.270 nan 0.000 0.560 298 M N -0.625 118.974 119.600 -0.001 0.000 2.132 298 M HA -0.103 4.375 4.480 -0.003 0.000 0.263 298 M C 1.162 177.457 176.300 -0.008 0.000 1.065 298 M CA 1.540 56.838 55.300 -0.004 0.000 1.122 298 M CB 0.128 32.726 32.600 -0.004 0.000 1.365 298 M HN 0.283 nan 8.290 nan 0.000 0.411 299 L N -0.694 120.522 121.223 -0.011 0.000 3.255 299 L HA 0.164 4.502 4.340 -0.003 0.000 0.293 299 L C 1.280 178.132 176.870 -0.031 0.000 1.302 299 L CA -0.354 54.469 54.840 -0.028 0.000 0.977 299 L CB 0.213 42.255 42.059 -0.028 0.000 1.390 299 L HN 0.090 nan 8.230 nan 0.000 0.588 300 E N 1.618 121.810 120.200 -0.012 0.000 2.113 300 E HA -0.316 4.032 4.350 -0.003 0.000 0.210 300 E C 2.116 178.711 176.600 -0.008 0.000 1.040 300 E CA 2.540 58.938 56.400 -0.003 0.000 0.847 300 E CB 0.101 29.825 29.700 0.041 0.000 0.755 300 E HN 0.522 nan 8.360 nan 0.000 0.459 301 S N -0.613 115.114 115.700 0.045 0.000 2.474 301 S HA -0.104 4.364 4.470 -0.003 0.000 0.235 301 S C 1.859 176.488 174.600 0.047 0.000 0.997 301 S CA 1.122 59.402 58.200 0.132 0.000 0.949 301 S CB -0.243 63.018 63.200 0.102 0.000 0.766 301 S HN 0.308 nan 8.310 nan 0.000 0.517 302 M N 1.571 121.140 119.600 -0.053 0.000 2.659 302 M HA 0.012 4.490 4.480 -0.003 0.000 0.243 302 M C 1.523 177.781 176.300 -0.071 0.000 1.111 302 M CA 0.630 55.895 55.300 -0.059 0.000 1.070 302 M CB -0.778 31.774 32.600 -0.079 0.000 1.525 302 M HN 0.392 nan 8.290 nan 0.000 0.517 303 T N -0.035 114.337 114.554 -0.304 0.000 2.759 303 T HA -0.167 4.181 4.350 -0.003 0.000 0.269 303 T C 1.018 175.415 174.700 -0.506 0.000 1.042 303 T CA 1.595 63.358 62.100 -0.562 0.000 1.140 303 T CB -0.189 68.050 68.868 -1.047 0.000 0.864 303 T HN 0.514 nan 8.240 nan 0.000 0.455 304 Y N 0.164 120.544 120.300 0.133 0.000 2.526 304 Y HA 0.416 4.965 4.550 -0.003 0.000 0.265 304 Y C 0.752 176.812 175.900 0.268 0.000 1.092 304 Y CA -0.994 57.201 58.100 0.158 0.000 1.277 304 Y CB -0.049 38.459 38.460 0.079 0.000 1.228 304 Y HN 0.078 nan 8.280 nan 0.000 0.507 305 N N 2.996 121.862 118.700 0.277 0.000 2.314 305 N HA 0.205 4.943 4.740 -0.003 0.000 0.304 305 N C -2.311 172.997 175.510 -0.337 0.000 1.073 305 N CA -1.946 51.133 53.050 0.049 0.000 0.822 305 N CB 1.839 40.341 38.487 0.025 0.000 1.280 305 N HN -0.190 nan 8.380 nan 0.000 0.489 306 P HA -0.097 nan 4.420 nan 0.000 0.234 306 P C -0.603 176.454 177.300 -0.405 0.000 1.167 306 P CA 1.153 63.674 63.100 -0.965 0.000 0.763 306 P CB 0.218 31.441 31.700 -0.794 0.000 0.835 307 R N -1.219 119.084 120.500 -0.330 0.000 2.739 307 R HA 0.611 4.950 4.340 -0.003 0.000 0.271 307 R C -3.280 172.796 176.300 -0.373 0.000 1.010 307 R CA -2.184 53.659 56.100 -0.429 0.000 0.897 307 R CB 0.552 30.682 30.300 -0.283 0.000 1.236 307 R HN -0.242 nan 8.270 nan 0.000 0.466 308 P HA 0.154 nan 4.420 nan 0.000 0.282 308 P C -0.349 176.853 177.300 -0.164 0.000 1.287 308 P CA -0.298 62.631 63.100 -0.285 0.000 0.792 308 P CB 0.758 32.267 31.700 -0.318 0.000 1.163 309 T N -2.067 112.430 114.554 -0.094 0.000 2.847 309 T HA 0.279 4.628 4.350 -0.003 0.000 0.279 309 T C 1.418 176.092 174.700 -0.043 0.000 0.984 309 T CA -0.680 61.388 62.100 -0.053 0.000 0.988 309 T CB 0.556 69.409 68.868 -0.026 0.000 1.040 309 T HN 0.129 nan 8.240 nan 0.000 0.528 310 R N 0.841 121.328 120.500 -0.022 0.000 2.081 310 R HA 0.019 4.357 4.340 -0.003 0.000 0.235 310 R C 2.646 178.946 176.300 -0.001 0.000 1.131 310 R CA 1.586 57.682 56.100 -0.007 0.000 0.960 310 R CB -1.844 28.456 30.300 0.000 0.000 0.856 310 R HN 0.856 nan 8.270 nan 0.000 0.436 311 A N 1.167 123.985 122.820 -0.002 0.000 2.019 311 A HA -0.149 4.169 4.320 -0.003 0.000 0.219 311 A C 1.994 179.578 177.584 0.001 0.000 1.164 311 A CA 1.341 53.380 52.037 0.003 0.000 0.644 311 A CB -0.242 18.759 19.000 0.002 0.000 0.805 311 A HN 0.379 nan 8.150 nan 0.000 0.449 312 E N -0.560 119.634 120.200 -0.011 0.000 2.112 312 E HA -0.063 4.285 4.350 -0.003 0.000 0.190 312 E C 1.949 178.543 176.600 -0.011 0.000 0.979 312 E CA 0.967 57.357 56.400 -0.016 0.000 0.814 312 E CB -0.151 29.528 29.700 -0.036 0.000 0.762 312 E HN 0.374 nan 8.360 nan 0.000 0.460 313 V N 0.834 120.743 119.914 -0.009 0.000 2.295 313 V HA -0.286 3.832 4.120 -0.003 0.000 0.246 313 V C 2.398 178.506 176.094 0.024 0.000 1.049 313 V CA 1.951 64.260 62.300 0.016 0.000 1.024 313 V CB -0.560 31.281 31.823 0.030 0.000 0.648 313 V HN 0.264 nan 8.190 nan 0.000 0.447 314 S N -0.167 115.550 115.700 0.029 0.000 2.359 314 S HA -0.322 4.146 4.470 -0.003 0.000 0.223 314 S C 1.903 176.527 174.600 0.040 0.000 1.039 314 S CA 2.362 60.590 58.200 0.047 0.000 1.042 314 S CB -0.525 62.700 63.200 0.041 0.000 0.915 314 S HN 0.754 nan 8.310 nan 0.000 0.439 315 D N -0.139 120.274 120.400 0.021 0.000 2.123 315 D HA -0.094 4.544 4.640 -0.003 0.000 0.196 315 D C 1.876 178.176 176.300 0.000 0.000 0.992 315 D CA 1.502 55.511 54.000 0.014 0.000 0.833 315 D CB -0.224 40.580 40.800 0.006 0.000 0.954 315 D HN 0.315 nan 8.370 nan 0.000 0.455 316 V N 0.701 120.609 119.914 -0.010 0.000 2.270 316 V HA -0.196 3.922 4.120 -0.003 0.000 0.245 316 V C 2.599 178.645 176.094 -0.080 0.000 1.043 316 V CA 1.816 64.098 62.300 -0.030 0.000 1.014 316 V CB -1.062 30.753 31.823 -0.014 0.000 0.645 316 V HN 0.339 nan 8.190 nan 0.000 0.447 317 A N 0.426 123.189 122.820 -0.095 0.000 1.908 317 A HA -0.247 4.071 4.320 -0.003 0.000 0.218 317 A C 2.064 179.450 177.584 -0.330 0.000 1.181 317 A CA 2.100 53.983 52.037 -0.257 0.000 0.627 317 A CB -0.726 18.195 19.000 -0.131 0.000 0.818 317 A HN 0.606 nan 8.150 nan 0.000 0.445 318 N N 0.201 118.896 118.700 -0.008 0.000 2.309 318 N HA -0.074 4.664 4.740 -0.003 0.000 0.182 318 N C 1.861 177.411 175.510 0.066 0.000 1.018 318 N CA 1.206 54.350 53.050 0.157 0.000 0.876 318 N CB -0.371 38.215 38.487 0.164 0.000 0.972 318 N HN 0.506 nan 8.380 nan 0.000 0.434 319 A N 0.950 123.764 122.820 -0.010 0.000 1.877 319 A HA -0.084 4.234 4.320 -0.003 0.000 0.216 319 A C 2.524 180.100 177.584 -0.012 0.000 1.186 319 A CA 1.212 53.245 52.037 -0.006 0.000 0.620 319 A CB -0.772 18.215 19.000 -0.021 0.000 0.822 319 A HN 0.078 nan 8.150 nan 0.000 0.443 320 V N -0.814 119.040 119.914 -0.101 0.000 2.255 320 V HA -0.277 3.842 4.120 -0.003 0.000 0.247 320 V C 2.348 178.441 176.094 -0.001 0.000 1.051 320 V CA 2.243 64.474 62.300 -0.115 0.000 1.018 320 V CB -1.167 30.486 31.823 -0.282 0.000 0.641 320 V HN 0.539 nan 8.190 nan 0.000 0.445 321 F N 0.937 120.926 119.950 0.065 0.000 2.202 321 F HA -0.152 4.373 4.527 -0.003 0.000 0.301 321 F C 2.215 178.015 175.800 0.000 0.000 1.082 321 F CA 1.381 59.405 58.000 0.041 0.000 1.313 321 F CB -1.379 37.629 39.000 0.013 0.000 1.024 321 F HN 0.266 nan 8.300 nan 0.000 0.495 322 N N -0.850 117.956 118.700 0.176 0.000 2.244 322 N HA 0.001 4.739 4.740 -0.003 0.000 0.183 322 N C 1.463 177.039 175.510 0.110 0.000 1.016 322 N CA 0.840 53.942 53.050 0.086 0.000 0.866 322 N CB -0.179 38.346 38.487 0.064 0.000 0.980 322 N HN 0.387 nan 8.380 nan 0.000 0.430 323 G N -0.138 108.793 108.800 0.218 0.000 2.151 323 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.140 323 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.140 323 G C -0.038 174.980 174.900 0.196 0.000 1.020 323 G CA -0.140 45.201 45.100 0.401 0.000 0.688 323 G HN 0.463 nan 8.290 nan 0.000 0.500 324 A N 0.059 122.943 122.820 0.106 0.000 2.511 324 A HA 0.528 4.846 4.320 -0.003 0.000 0.242 324 A C 1.097 178.699 177.584 0.030 0.000 1.069 324 A CA 1.226 53.289 52.037 0.045 0.000 0.763 324 A CB 0.201 19.209 19.000 0.015 0.000 1.001 324 A HN 0.292 nan 8.150 nan 0.000 0.498 325 D N 0.371 120.778 120.400 0.011 0.000 2.103 325 D HA 0.009 4.648 4.640 -0.003 0.000 0.199 325 D C 0.152 176.456 176.300 0.007 0.000 0.978 325 D CA 1.576 55.579 54.000 0.004 0.000 0.829 325 D CB 0.031 40.831 40.800 0.000 0.000 0.981 325 D HN 0.596 nan 8.370 nan 0.000 0.464 326 C N 0.041 119.340 119.300 -0.001 0.000 2.634 326 C HA 0.715 5.173 4.460 -0.003 0.000 0.313 326 C C -0.257 174.726 174.990 -0.011 0.000 1.198 326 C CA -1.252 57.767 59.018 0.002 0.000 1.605 326 C CB 1.474 29.219 27.740 0.008 0.000 2.196 326 C HN 0.135 nan 8.230 nan 0.000 0.486 327 V N 0.555 120.468 119.914 -0.002 0.000 2.715 327 V HA 0.753 4.871 4.120 -0.003 0.000 0.310 327 V C -0.574 175.524 176.094 0.007 0.000 1.054 327 V CA -0.629 61.667 62.300 -0.007 0.000 0.928 327 V CB 1.679 33.498 31.823 -0.007 0.000 1.007 327 V HN 0.997 nan 8.190 nan 0.000 0.437 328 M N 3.804 123.404 119.600 0.001 0.000 2.528 328 M HA 0.701 5.179 4.480 -0.003 0.000 0.321 328 M C -1.764 174.552 176.300 0.026 0.000 1.153 328 M CA -0.755 54.556 55.300 0.019 0.000 0.951 328 M CB 2.062 34.661 32.600 -0.001 0.000 1.705 328 M HN 0.748 nan 8.290 nan 0.000 0.451 329 L N 2.180 123.430 121.223 0.044 0.000 2.346 329 L HA 0.527 4.866 4.340 -0.003 0.000 0.276 329 L C -0.083 176.819 176.870 0.052 0.000 1.006 329 L CA -0.265 54.599 54.840 0.040 0.000 0.817 329 L CB 2.133 44.217 42.059 0.041 0.000 1.272 329 L HN 0.801 nan 8.230 nan 0.000 0.421 330 S N 0.851 116.575 115.700 0.040 0.000 3.128 330 S HA 0.164 4.632 4.470 -0.003 0.000 0.171 330 S C 1.526 176.147 174.600 0.036 0.000 0.707 330 S CA 0.412 58.644 58.200 0.053 0.000 0.851 330 S CB -0.110 63.122 63.200 0.053 0.000 0.872 330 S HN 0.864 nan 8.310 nan 0.000 0.724 331 G N 1.188 109.996 108.800 0.014 0.000 2.443 331 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.219 331 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.219 331 G C 1.009 175.880 174.900 -0.049 0.000 1.131 331 G CA 0.882 45.971 45.100 -0.017 0.000 0.775 331 G HN 0.498 nan 8.290 nan 0.000 0.547 332 E N 0.267 120.439 120.200 -0.046 0.000 2.130 332 E HA -0.127 4.221 4.350 -0.003 0.000 0.196 332 E C 2.737 179.325 176.600 -0.021 0.000 0.998 332 E CA 1.957 58.324 56.400 -0.055 0.000 0.806 332 E CB -0.210 29.473 29.700 -0.028 0.000 0.738 332 E HN 0.610 nan 8.360 nan 0.000 0.459 333 T N -2.765 111.793 114.554 0.006 0.000 3.018 333 T HA 0.362 4.710 4.350 -0.003 0.000 0.246 333 T C 2.015 176.731 174.700 0.027 0.000 1.026 333 T CA 0.245 62.360 62.100 0.025 0.000 1.081 333 T CB -0.004 68.892 68.868 0.046 0.000 0.970 333 T HN 0.146 nan 8.240 nan 0.000 0.475 334 A N 3.243 126.081 122.820 0.030 0.000 1.873 334 A HA 0.022 4.340 4.320 -0.003 0.000 0.215 334 A C 2.113 179.701 177.584 0.007 0.000 1.186 334 A CA 1.616 53.676 52.037 0.038 0.000 0.616 334 A CB -0.385 18.641 19.000 0.043 0.000 0.823 334 A HN 0.736 nan 8.150 nan 0.000 0.442 335 K N -1.534 118.852 120.400 -0.023 0.000 2.520 335 K HA 0.363 4.682 4.320 -0.003 0.000 0.206 335 K C 0.624 177.187 176.600 -0.062 0.000 1.122 335 K CA 0.233 56.497 56.287 -0.040 0.000 1.045 335 K CB 0.204 32.675 32.500 -0.049 0.000 0.932 335 K HN 0.248 nan 8.250 nan 0.000 0.571 336 G N 1.242 109.998 108.800 -0.073 0.000 2.528 336 G HA2 0.177 4.135 3.960 -0.003 0.000 0.289 336 G HA3 0.177 4.135 3.960 -0.003 0.000 0.289 336 G C -0.197 174.640 174.900 -0.105 0.000 1.192 336 G CA -0.717 44.316 45.100 -0.111 0.000 0.921 336 G HN 0.151 nan 8.290 nan 0.000 0.512 337 K N -1.011 119.301 120.400 -0.147 0.000 2.379 337 K HA 0.130 4.449 4.320 -0.003 0.000 0.194 337 K C -0.508 175.774 176.600 -0.530 0.000 1.031 337 K CA 0.584 56.675 56.287 -0.328 0.000 1.037 337 K CB 0.351 32.602 32.500 -0.416 0.000 0.824 337 K HN 0.474 nan 8.250 nan 0.000 0.516 338 Y N 0.041 120.329 120.300 -0.019 0.000 2.501 338 Y HA 0.180 4.728 4.550 -0.003 0.000 0.331 338 Y C -2.060 173.844 175.900 0.007 0.000 0.950 338 Y CA -2.271 55.830 58.100 0.002 0.000 1.120 338 Y CB 0.805 39.270 38.460 0.008 0.000 1.154 338 Y HN -0.018 nan 8.280 nan 0.000 0.630 339 P HA -0.143 nan 4.420 nan 0.000 0.216 339 P C 0.848 178.201 177.300 0.087 0.000 1.153 339 P CA 1.568 64.710 63.100 0.070 0.000 0.848 339 P CB 0.628 32.351 31.700 0.038 0.000 0.787 340 N N 0.210 118.966 118.700 0.093 0.000 2.142 340 N HA -0.117 4.621 4.740 -0.003 0.000 0.186 340 N C 1.741 177.314 175.510 0.105 0.000 1.023 340 N CA 1.166 54.267 53.050 0.086 0.000 0.852 340 N CB -0.625 37.906 38.487 0.074 0.000 0.998 340 N HN 0.203 nan 8.380 nan 0.000 0.424 341 E N 0.613 120.901 120.200 0.147 0.000 2.072 341 E HA -0.073 4.276 4.350 -0.003 0.000 0.191 341 E C 1.966 178.681 176.600 0.191 0.000 0.985 341 E CA 0.318 56.818 56.400 0.165 0.000 0.801 341 E CB -0.446 29.359 29.700 0.175 0.000 0.750 341 E HN 0.052 nan 8.360 nan 0.000 0.452 342 V N 0.090 120.096 119.914 0.153 0.000 2.343 342 V HA -0.229 3.889 4.120 -0.003 0.000 0.247 342 V C 1.970 178.137 176.094 0.122 0.000 1.051 342 V CA 1.548 63.921 62.300 0.123 0.000 1.036 342 V CB -0.130 31.735 31.823 0.071 0.000 0.654 342 V HN 0.151 nan 8.190 nan 0.000 0.451 343 V N -0.157 119.815 119.914 0.097 0.000 2.343 343 V HA -0.310 3.808 4.120 -0.003 0.000 0.247 343 V C 2.487 178.625 176.094 0.073 0.000 1.051 343 V CA 2.464 64.811 62.300 0.077 0.000 1.036 343 V CB -0.863 30.998 31.823 0.063 0.000 0.654 343 V HN 0.599 nan 8.190 nan 0.000 0.451 344 Q N -1.322 118.520 119.800 0.071 0.000 2.096 344 Q HA -0.233 4.105 4.340 -0.003 0.000 0.204 344 Q C 2.225 178.224 176.000 -0.003 0.000 0.982 344 Q CA 2.203 58.020 55.803 0.023 0.000 0.850 344 Q CB -0.268 28.472 28.738 0.003 0.000 0.901 344 Q HN 0.698 nan 8.270 nan 0.000 0.422 345 Y N 0.239 120.540 120.300 0.002 0.000 2.163 345 Y HA -0.227 4.321 4.550 -0.003 0.000 0.288 345 Y C 2.367 178.262 175.900 -0.008 0.000 1.136 345 Y CA 1.593 59.690 58.100 -0.006 0.000 1.147 345 Y CB -0.122 38.331 38.460 -0.013 0.000 0.987 345 Y HN 0.121 nan 8.280 nan 0.000 0.509 346 M N -0.721 118.977 119.600 0.163 0.000 2.108 346 M HA -0.241 4.237 4.480 -0.003 0.000 0.261 346 M C 2.269 178.595 176.300 0.042 0.000 1.066 346 M CA 2.086 57.437 55.300 0.086 0.000 1.107 346 M CB -0.181 32.456 32.600 0.063 0.000 1.356 346 M HN 0.259 nan 8.290 nan 0.000 0.406 347 A N 0.073 122.912 122.820 0.031 0.000 1.902 347 A HA -0.195 4.123 4.320 -0.003 0.000 0.217 347 A C 2.161 179.735 177.584 -0.016 0.000 1.181 347 A CA 1.836 53.877 52.037 0.007 0.000 0.623 347 A CB -0.742 18.264 19.000 0.009 0.000 0.818 347 A HN 0.584 nan 8.150 nan 0.000 0.443 348 R N -0.331 120.150 120.500 -0.032 0.000 2.073 348 R HA -0.103 4.236 4.340 -0.003 0.000 0.234 348 R C 1.973 178.256 176.300 -0.028 0.000 1.134 348 R CA 1.844 57.910 56.100 -0.058 0.000 0.952 348 R CB -0.421 29.793 30.300 -0.144 0.000 0.850 348 R HN 0.612 nan 8.270 nan 0.000 0.433 349 I N -0.205 120.369 120.570 0.007 0.000 2.226 349 I HA -0.347 3.822 4.170 -0.003 0.000 0.245 349 I C 2.445 178.533 176.117 -0.047 0.000 1.100 349 I CA 0.877 62.181 61.300 0.007 0.000 1.374 349 I CB -0.385 37.640 38.000 0.042 0.000 1.057 349 I HN 0.308 nan 8.210 nan 0.000 0.413 350 C N 0.632 119.902 119.300 -0.049 0.000 2.432 350 C HA -0.137 4.321 4.460 -0.003 0.000 0.277 350 C C 2.784 177.720 174.990 -0.090 0.000 1.249 350 C CA 0.488 59.457 59.018 -0.081 0.000 1.725 350 C CB -0.940 26.767 27.740 -0.054 0.000 2.028 350 C HN 0.482 nan 8.230 nan 0.000 0.477 351 L N 0.690 121.872 121.223 -0.069 0.000 2.079 351 L HA -0.195 4.144 4.340 -0.003 0.000 0.210 351 L C 2.701 179.536 176.870 -0.058 0.000 1.081 351 L CA 1.860 56.654 54.840 -0.076 0.000 0.752 351 L CB -0.542 41.481 42.059 -0.058 0.000 0.896 351 L HN 0.392 nan 8.230 nan 0.000 0.433 352 E N -0.035 120.141 120.200 -0.040 0.000 2.046 352 E HA -0.144 4.204 4.350 -0.003 0.000 0.190 352 E C 2.065 178.668 176.600 0.005 0.000 0.982 352 E CA 1.438 57.834 56.400 -0.006 0.000 0.800 352 E CB -0.112 29.592 29.700 0.007 0.000 0.756 352 E HN 0.370 nan 8.360 nan 0.000 0.449 353 A N 0.741 123.509 122.820 -0.088 0.000 1.908 353 A HA -0.279 4.039 4.320 -0.003 0.000 0.218 353 A C 2.242 179.788 177.584 -0.063 0.000 1.181 353 A CA 1.955 53.845 52.037 -0.246 0.000 0.627 353 A CB -0.805 17.790 19.000 -0.676 0.000 0.818 353 A HN 0.453 nan 8.150 nan 0.000 0.445 354 Q N -0.176 119.585 119.800 -0.065 0.000 2.096 354 Q HA -0.182 4.156 4.340 -0.003 0.000 0.204 354 Q C 2.154 178.198 176.000 0.074 0.000 0.982 354 Q CA 1.944 57.743 55.803 -0.007 0.000 0.850 354 Q CB -0.216 28.463 28.738 -0.098 0.000 0.901 354 Q HN 0.583 nan 8.270 nan 0.000 0.422 355 S N -0.152 115.586 115.700 0.063 0.000 2.400 355 S HA -0.154 4.314 4.470 -0.003 0.000 0.232 355 S C 1.675 176.384 174.600 0.182 0.000 1.025 355 S CA 1.117 59.376 58.200 0.099 0.000 0.993 355 S CB -0.158 63.083 63.200 0.069 0.000 0.808 355 S HN 0.574 nan 8.310 nan 0.000 0.478 356 A N 0.020 123.006 122.820 0.276 0.000 2.169 356 A HA 0.369 4.687 4.320 -0.003 0.000 0.210 356 A C 0.681 178.541 177.584 0.460 0.000 1.168 356 A CA -0.224 52.023 52.037 0.350 0.000 0.813 356 A CB -0.098 19.124 19.000 0.370 0.000 0.861 356 A HN 0.378 nan 8.150 nan 0.000 0.481 357 L N 1.121 122.626 121.223 0.469 0.000 2.462 357 L HA 0.176 4.514 4.340 -0.003 0.000 0.272 357 L C -0.042 176.988 176.870 0.268 0.000 1.166 357 L CA 0.028 55.115 54.840 0.412 0.000 0.880 357 L CB 0.051 42.332 42.059 0.369 0.000 1.142 357 L HN 0.209 nan 8.230 nan 0.000 0.473 358 N N 3.361 122.122 118.700 0.101 0.000 2.868 358 N HA 0.057 4.796 4.740 -0.003 0.000 0.252 358 N C 0.664 176.288 175.510 0.190 0.000 1.130 358 N CA 0.031 53.067 53.050 -0.024 0.000 1.026 358 N CB 0.432 38.637 38.487 -0.469 0.000 1.335 358 N HN 0.690 nan 8.380 nan 0.000 0.516 359 E N 0.796 121.178 120.200 0.304 0.000 2.110 359 E HA -0.218 4.130 4.350 -0.003 0.000 0.193 359 E C 0.878 177.707 176.600 0.381 0.000 0.988 359 E CA 1.185 57.819 56.400 0.389 0.000 0.804 359 E CB -0.123 29.816 29.700 0.399 0.000 0.745 359 E HN 0.595 nan 8.360 nan 0.000 0.458 360 Y N 0.431 120.813 120.300 0.138 0.000 2.181 360 Y HA -0.233 4.316 4.550 -0.002 0.000 0.288 360 Y C 2.019 177.926 175.900 0.012 0.000 1.146 360 Y CA 1.102 59.117 58.100 -0.142 0.000 1.164 360 Y CB -0.218 38.104 38.460 -0.229 0.000 0.982 360 Y HN -0.128 nan 8.280 nan 0.000 0.515 361 V N -0.334 119.606 119.914 0.044 0.000 2.307 361 V HA -0.297 3.821 4.120 -0.003 0.000 0.245 361 V C 2.219 178.314 176.094 0.002 0.000 1.045 361 V CA 2.034 64.302 62.300 -0.054 0.000 1.024 361 V CB -0.996 30.793 31.823 -0.055 0.000 0.651 361 V HN 0.483 nan 8.190 nan 0.000 0.449 362 F N -0.138 119.795 119.950 -0.029 0.000 2.063 362 F HA -0.360 4.165 4.527 -0.003 0.000 0.298 362 F C 2.312 178.130 175.800 0.030 0.000 1.109 362 F CA 2.368 60.376 58.000 0.013 0.000 1.212 362 F CB -0.305 38.741 39.000 0.076 0.000 0.973 362 F HN 0.261 nan 8.300 nan 0.000 0.480 363 F N 1.645 121.680 119.950 0.142 0.000 2.065 363 F HA -0.316 4.209 4.527 -0.004 0.000 0.298 363 F C 2.250 178.032 175.800 -0.029 0.000 1.112 363 F CA 2.178 60.199 58.000 0.035 0.000 1.212 363 F CB -1.179 37.779 39.000 -0.071 0.000 0.975 363 F HN -0.040 nan 8.300 nan 0.000 0.476 364 N N 0.067 118.414 118.700 -0.588 0.000 2.188 364 N HA -0.142 4.597 4.740 -0.003 0.000 0.184 364 N C 2.018 177.338 175.510 -0.317 0.000 1.018 364 N CA 1.477 54.136 53.050 -0.651 0.000 0.858 364 N CB -0.343 37.790 38.487 -0.590 0.000 0.989 364 N HN 0.315 nan 8.380 nan 0.000 0.426 365 S N 1.310 116.912 115.700 -0.163 0.000 2.368 365 S HA -0.023 4.445 4.470 -0.003 0.000 0.225 365 S C 2.128 176.701 174.600 -0.045 0.000 1.030 365 S CA 0.642 58.789 58.200 -0.088 0.000 0.999 365 S CB -0.095 63.067 63.200 -0.064 0.000 0.844 365 S HN 0.234 nan 8.310 nan 0.000 0.459 366 I N 1.401 121.979 120.570 0.013 0.000 2.142 366 I HA -0.196 3.973 4.170 -0.003 0.000 0.240 366 I C 2.576 178.706 176.117 0.021 0.000 1.078 366 I CA 1.206 62.514 61.300 0.014 0.000 1.343 366 I CB -0.234 37.756 38.000 -0.017 0.000 1.046 366 I HN 0.198 nan 8.210 nan 0.000 0.405 367 K N 1.006 121.430 120.400 0.039 0.000 2.059 367 K HA -0.291 4.027 4.320 -0.003 0.000 0.212 367 K C 2.070 178.655 176.600 -0.024 0.000 1.050 367 K CA 1.865 58.186 56.287 0.057 0.000 0.927 367 K CB -0.050 32.314 32.500 -0.228 0.000 0.714 367 K HN 0.017 nan 8.250 nan 0.000 0.447 368 K N 0.496 120.845 120.400 -0.086 0.000 2.360 368 K HA -0.058 4.261 4.320 -0.003 0.000 0.201 368 K C 1.606 178.182 176.600 -0.040 0.000 1.046 368 K CA 0.847 57.089 56.287 -0.075 0.000 0.940 368 K CB 0.079 32.524 32.500 -0.091 0.000 0.748 368 K HN 0.211 nan 8.250 nan 0.000 0.465 369 L N 0.261 121.474 121.223 -0.017 0.000 2.640 369 L HA 0.084 4.423 4.340 -0.003 0.000 0.230 369 L C 0.060 176.944 176.870 0.025 0.000 1.123 369 L CA -0.276 54.563 54.840 -0.002 0.000 0.900 369 L CB 0.195 42.251 42.059 -0.005 0.000 1.146 369 L HN 0.051 nan 8.230 nan 0.000 0.484 370 Q N 0.097 119.922 119.800 0.041 0.000 2.340 370 Q HA 0.100 4.438 4.340 -0.003 0.000 0.249 370 Q C -0.175 175.866 176.000 0.068 0.000 0.957 370 Q CA 0.096 55.944 55.803 0.075 0.000 0.882 370 Q CB 0.619 29.430 28.738 0.121 0.000 1.235 370 Q HN 0.120 nan 8.270 nan 0.000 0.439 371 H N 2.256 121.334 119.070 0.013 0.000 2.803 371 H HA 0.227 4.783 4.556 -0.001 0.000 0.330 371 H C -0.593 174.738 175.328 0.004 0.000 1.057 371 H CA 0.047 56.097 56.048 0.003 0.000 1.458 371 H CB 0.428 30.190 29.762 -0.000 0.000 1.470 371 H HN 0.450 nan 8.280 nan 0.000 0.560 372 I N 7.916 128.210 120.570 -0.460 0.000 2.377 372 I HA 0.192 4.360 4.170 -0.003 0.000 0.293 372 I C -1.771 174.178 176.117 -0.279 0.000 0.987 372 I CA -1.914 59.233 61.300 -0.255 0.000 1.185 372 I CB 1.886 39.775 38.000 -0.186 0.000 1.341 372 I HN 0.523 nan 8.210 nan 0.000 0.455 373 P HA 0.266 nan 4.420 nan 0.000 0.278 373 P C -0.829 176.495 177.300 0.039 0.000 1.238 373 P CA -0.418 62.677 63.100 -0.008 0.000 0.794 373 P CB 0.788 32.493 31.700 0.007 0.000 0.955 374 M N 0.798 120.409 119.600 0.018 0.000 2.247 374 M HA 0.185 4.663 4.480 -0.003 0.000 0.326 374 M C 1.158 177.464 176.300 0.010 0.000 1.134 374 M CA -0.328 54.991 55.300 0.031 0.000 1.136 374 M CB 0.475 33.090 32.600 0.025 0.000 1.454 374 M HN 0.420 nan 8.290 nan 0.000 0.467 375 S N 0.928 116.626 115.700 -0.003 0.000 2.589 375 S HA 0.322 4.790 4.470 -0.003 0.000 0.265 375 S C 1.028 175.595 174.600 -0.056 0.000 1.342 375 S CA -0.285 57.882 58.200 -0.054 0.000 1.005 375 S CB 0.948 64.091 63.200 -0.095 0.000 0.909 375 S HN 0.742 nan 8.310 nan 0.000 0.555 376 A N 1.858 124.623 122.820 -0.092 0.000 1.865 376 A HA -0.188 4.131 4.320 -0.003 0.000 0.217 376 A C 1.940 179.539 177.584 0.024 0.000 1.191 376 A CA 1.883 53.909 52.037 -0.018 0.000 0.623 376 A CB -1.348 17.679 19.000 0.046 0.000 0.826 376 A HN 1.013 nan 8.150 nan 0.000 0.444 377 D N -0.175 120.211 120.400 -0.023 0.000 2.144 377 D HA -0.220 4.419 4.640 -0.003 0.000 0.199 377 D C 1.686 178.025 176.300 0.066 0.000 0.984 377 D CA 1.596 55.657 54.000 0.102 0.000 0.834 377 D CB -0.756 40.114 40.800 0.117 0.000 0.955 377 D HN 0.666 nan 8.370 nan 0.000 0.465 378 E N 0.819 121.041 120.200 0.038 0.000 2.047 378 E HA -0.095 4.254 4.350 -0.003 0.000 0.191 378 E C 2.176 178.777 176.600 0.001 0.000 0.987 378 E CA 1.389 57.833 56.400 0.074 0.000 0.799 378 E CB -0.289 29.471 29.700 0.100 0.000 0.752 378 E HN 0.278 nan 8.360 nan 0.000 0.449 379 A N 0.318 123.130 122.820 -0.013 0.000 1.940 379 A HA -0.176 4.142 4.320 -0.003 0.000 0.219 379 A C 2.423 179.974 177.584 -0.054 0.000 1.176 379 A CA 1.610 53.620 52.037 -0.046 0.000 0.631 379 A CB -0.765 18.223 19.000 -0.021 0.000 0.814 379 A HN 0.245 nan 8.150 nan 0.000 0.446 380 V N -0.892 119.014 119.914 -0.014 0.000 2.295 380 V HA -0.324 3.794 4.120 -0.003 0.000 0.246 380 V C 2.681 178.753 176.094 -0.037 0.000 1.049 380 V CA 2.156 64.450 62.300 -0.010 0.000 1.024 380 V CB -0.981 30.862 31.823 0.033 0.000 0.648 380 V HN 0.735 nan 8.190 nan 0.000 0.447 381 C N -0.918 118.365 119.300 -0.027 0.000 2.453 381 C HA -0.136 4.323 4.460 -0.003 0.000 0.277 381 C C 3.245 178.148 174.990 -0.145 0.000 1.262 381 C CA 1.415 60.418 59.018 -0.026 0.000 1.718 381 C CB -0.983 26.807 27.740 0.083 0.000 2.031 381 C HN 0.640 nan 8.230 nan 0.000 0.480 382 S N 0.930 116.405 115.700 -0.375 0.000 2.353 382 S HA -0.172 4.297 4.470 -0.003 0.000 0.222 382 S C 1.985 176.499 174.600 -0.144 0.000 1.035 382 S CA 2.268 60.102 58.200 -0.611 0.000 1.025 382 S CB -0.325 62.425 63.200 -0.751 0.000 0.902 382 S HN 0.653 nan 8.310 nan 0.000 0.440 383 S N 1.048 116.691 115.700 -0.095 0.000 2.447 383 S HA 0.163 4.631 4.470 -0.003 0.000 0.233 383 S C 2.000 176.587 174.600 -0.022 0.000 1.006 383 S CA 0.788 58.978 58.200 -0.017 0.000 0.957 383 S CB -0.372 62.813 63.200 -0.025 0.000 0.773 383 S HN 0.672 nan 8.310 nan 0.000 0.507 384 A N 0.966 123.753 122.820 -0.055 0.000 1.930 384 A HA 0.094 4.412 4.320 -0.003 0.000 0.215 384 A C 2.228 179.758 177.584 -0.090 0.000 1.176 384 A CA 0.770 52.768 52.037 -0.065 0.000 0.632 384 A CB -0.587 18.375 19.000 -0.063 0.000 0.819 384 A HN 0.332 nan 8.150 nan 0.000 0.445 385 V N 1.180 121.020 119.914 -0.123 0.000 2.343 385 V HA -0.287 3.831 4.120 -0.003 0.000 0.247 385 V C 2.434 178.386 176.094 -0.236 0.000 1.051 385 V CA 2.088 64.238 62.300 -0.250 0.000 1.036 385 V CB -1.024 30.579 31.823 -0.367 0.000 0.654 385 V HN 0.747 nan 8.190 nan 0.000 0.451 386 N N 0.050 118.703 118.700 -0.079 0.000 2.094 386 N HA -0.217 4.521 4.740 -0.003 0.000 0.191 386 N C 1.981 177.569 175.510 0.130 0.000 1.023 386 N CA 1.876 55.035 53.050 0.182 0.000 0.857 386 N CB -0.007 38.643 38.487 0.272 0.000 1.013 386 N HN 0.443 nan 8.380 nan 0.000 0.426 387 S N -0.012 115.703 115.700 0.025 0.000 2.370 387 S HA -0.082 4.387 4.470 -0.003 0.000 0.226 387 S C 2.078 176.651 174.600 -0.045 0.000 1.033 387 S CA 0.835 59.022 58.200 -0.021 0.000 1.011 387 S CB -0.178 62.983 63.200 -0.066 0.000 0.852 387 S HN 0.195 nan 8.310 nan 0.000 0.457 388 V N 0.374 120.231 119.914 -0.094 0.000 2.295 388 V HA -0.201 3.918 4.120 -0.003 0.000 0.246 388 V C 1.907 177.903 176.094 -0.163 0.000 1.049 388 V CA 1.734 63.926 62.300 -0.179 0.000 1.024 388 V CB -0.782 30.845 31.823 -0.327 0.000 0.648 388 V HN 0.500 nan 8.190 nan 0.000 0.447 389 Y N 0.462 120.744 120.300 -0.031 0.000 2.242 389 Y HA -0.140 4.407 4.550 -0.004 0.000 0.291 389 Y C 2.547 178.450 175.900 0.005 0.000 1.137 389 Y CA 1.513 59.623 58.100 0.017 0.000 1.181 389 Y CB -0.298 38.250 38.460 0.147 0.000 0.989 389 Y HN 0.307 nan 8.280 nan 0.000 0.527 390 E N -1.428 118.873 120.200 0.169 0.000 2.268 390 E HA -0.148 4.200 4.350 -0.003 0.000 0.195 390 E C 1.726 178.351 176.600 0.040 0.000 0.995 390 E CA 1.426 57.880 56.400 0.090 0.000 0.836 390 E CB -0.027 29.715 29.700 0.070 0.000 0.763 390 E HN 0.207 nan 8.360 nan 0.000 0.491 391 T N -1.049 113.516 114.554 0.018 0.000 2.975 391 T HA 0.075 4.424 4.350 -0.003 0.000 0.257 391 T C -0.126 174.624 174.700 0.085 0.000 1.003 391 T CA -0.134 61.973 62.100 0.011 0.000 0.932 391 T CB 0.149 68.942 68.868 -0.125 0.000 1.087 391 T HN -0.000 nan 8.240 nan 0.000 0.512 392 K N 1.243 121.665 120.400 0.037 0.000 3.077 392 K HA -0.147 4.171 4.320 -0.003 0.000 0.264 392 K C 0.067 176.684 176.600 0.028 0.000 1.008 392 K CA 0.103 56.401 56.287 0.018 0.000 0.740 392 K CB -1.713 30.811 32.500 0.041 0.000 1.273 392 K HN 0.492 nan 8.250 nan 0.000 0.477 393 A N 0.993 123.816 122.820 0.006 0.000 2.511 393 A HA 0.050 4.368 4.320 -0.003 0.000 0.242 393 A C 0.999 178.560 177.584 -0.039 0.000 1.069 393 A CA 0.223 52.276 52.037 0.027 0.000 0.763 393 A CB 0.326 19.324 19.000 -0.004 0.000 1.001 393 A HN 0.405 nan 8.150 nan 0.000 0.498 394 K N 0.464 120.856 120.400 -0.013 0.000 2.393 394 K HA 0.357 4.675 4.320 -0.003 0.000 0.193 394 K C 0.345 176.894 176.600 -0.086 0.000 1.026 394 K CA 0.903 57.166 56.287 -0.039 0.000 1.064 394 K CB 0.239 32.742 32.500 0.005 0.000 0.833 394 K HN 0.823 nan 8.250 nan 0.000 0.521 395 A N 0.569 123.347 122.820 -0.070 0.000 2.599 395 A HA 0.694 5.013 4.320 -0.003 0.000 0.290 395 A C -1.823 175.721 177.584 -0.067 0.000 1.101 395 A CA -0.722 51.261 52.037 -0.090 0.000 0.674 395 A CB 1.407 20.413 19.000 0.010 0.000 1.277 395 A HN 0.082 nan 8.150 nan 0.000 0.419 396 M N 1.021 120.581 119.600 -0.067 0.000 2.386 396 M HA 0.592 5.071 4.480 -0.003 0.000 0.293 396 M C -2.001 174.297 176.300 -0.004 0.000 1.120 396 M CA -0.568 54.703 55.300 -0.047 0.000 0.909 396 M CB 2.255 34.805 32.600 -0.084 0.000 1.661 396 M HN 0.501 nan 8.290 nan 0.000 0.452 397 V N 4.910 124.832 119.914 0.014 0.000 2.444 397 V HA 0.578 4.696 4.120 -0.003 0.000 0.294 397 V C -0.648 175.468 176.094 0.036 0.000 1.022 397 V CA -0.803 61.519 62.300 0.038 0.000 0.850 397 V CB 1.573 33.431 31.823 0.058 0.000 0.992 397 V HN 0.671 nan 8.190 nan 0.000 0.426 398 V N 3.647 123.581 119.914 0.034 0.000 2.581 398 V HA 0.631 4.750 4.120 -0.003 0.000 0.303 398 V C -0.300 175.818 176.094 0.040 0.000 1.041 398 V CA -0.902 61.423 62.300 0.042 0.000 0.907 398 V CB 1.761 33.606 31.823 0.036 0.000 0.994 398 V HN 0.635 nan 8.190 nan 0.000 0.442 399 L N 3.335 124.590 121.223 0.053 0.000 2.276 399 L HA 0.689 5.028 4.340 -0.003 0.000 0.286 399 L C 0.277 177.164 176.870 0.028 0.000 1.061 399 L CA 0.207 55.056 54.840 0.015 0.000 0.807 399 L CB 1.379 43.427 42.059 -0.019 0.000 1.177 399 L HN 0.884 nan 8.230 nan 0.000 0.429 400 S N 1.959 117.674 115.700 0.024 0.000 2.603 400 S HA 0.376 4.844 4.470 -0.003 0.000 0.274 400 S C 0.068 174.695 174.600 0.044 0.000 1.168 400 S CA -0.711 57.511 58.200 0.038 0.000 0.963 400 S CB 1.242 64.468 63.200 0.044 0.000 1.078 400 S HN 0.652 nan 8.310 nan 0.000 0.477 401 N N 1.812 120.540 118.700 0.048 0.000 2.439 401 N HA -0.008 4.730 4.740 -0.003 0.000 0.176 401 N C 1.688 177.235 175.510 0.061 0.000 1.029 401 N CA 1.481 54.568 53.050 0.061 0.000 0.886 401 N CB -0.135 38.386 38.487 0.057 0.000 1.057 401 N HN 0.775 nan 8.380 nan 0.000 0.437 402 T N -2.977 111.607 114.554 0.051 0.000 3.057 402 T HA 0.300 4.649 4.350 -0.003 0.000 0.254 402 T C 1.424 176.149 174.700 0.042 0.000 1.094 402 T CA 0.933 63.060 62.100 0.045 0.000 1.088 402 T CB 0.425 69.318 68.868 0.042 0.000 0.934 402 T HN 0.281 nan 8.240 nan 0.000 0.497 403 G N 1.353 110.180 108.800 0.045 0.000 2.194 403 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.236 403 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.236 403 G C 1.073 175.999 174.900 0.042 0.000 0.987 403 G CA 0.328 45.453 45.100 0.041 0.000 0.635 403 G HN 0.471 nan 8.290 nan 0.000 0.520 404 R N 0.781 121.309 120.500 0.046 0.000 2.082 404 R HA -0.069 4.269 4.340 -0.003 0.000 0.234 404 R C 2.756 179.091 176.300 0.058 0.000 1.136 404 R CA 2.099 58.229 56.100 0.050 0.000 0.935 404 R CB -0.551 29.782 30.300 0.055 0.000 0.842 404 R HN 0.450 nan 8.270 nan 0.000 0.430 405 S N 0.551 116.291 115.700 0.067 0.000 2.399 405 S HA -0.141 4.328 4.470 -0.003 0.000 0.231 405 S C 1.975 176.614 174.600 0.064 0.000 1.022 405 S CA 1.140 59.385 58.200 0.074 0.000 0.983 405 S CB -0.143 63.103 63.200 0.076 0.000 0.803 405 S HN 0.480 nan 8.310 nan 0.000 0.480 406 A N 2.106 124.957 122.820 0.052 0.000 1.898 406 A HA -0.077 4.241 4.320 -0.003 0.000 0.216 406 A C 2.182 179.791 177.584 0.041 0.000 1.181 406 A CA 1.142 53.204 52.037 0.042 0.000 0.620 406 A CB -0.413 18.608 19.000 0.035 0.000 0.819 406 A HN 0.408 nan 8.150 nan 0.000 0.442 407 R N -1.337 119.187 120.500 0.039 0.000 2.148 407 R HA -0.007 4.332 4.340 -0.003 0.000 0.223 407 R C 1.936 178.256 176.300 0.034 0.000 1.088 407 R CA 1.021 57.137 56.100 0.027 0.000 0.985 407 R CB -0.376 29.937 30.300 0.022 0.000 0.880 407 R HN 0.440 nan 8.270 nan 0.000 0.451 408 L N 0.440 121.702 121.223 0.066 0.000 2.109 408 L HA -0.100 4.238 4.340 -0.003 0.000 0.207 408 L C 1.996 178.984 176.870 0.196 0.000 1.086 408 L CA 1.414 56.324 54.840 0.117 0.000 0.760 408 L CB -0.096 42.040 42.059 0.129 0.000 0.910 408 L HN -0.108 nan 8.230 nan 0.000 0.437 409 V N -0.414 119.586 119.914 0.142 0.000 2.283 409 V HA -0.214 3.905 4.120 -0.003 0.000 0.243 409 V C 2.712 178.880 176.094 0.124 0.000 1.039 409 V CA 1.473 63.862 62.300 0.147 0.000 1.016 409 V CB -1.329 30.535 31.823 0.068 0.000 0.650 409 V HN 0.519 nan 8.190 nan 0.000 0.449 410 A N -0.159 122.692 122.820 0.052 0.000 2.024 410 A HA -0.281 4.038 4.320 -0.003 0.000 0.220 410 A C 2.314 179.870 177.584 -0.047 0.000 1.164 410 A CA 2.132 54.171 52.037 0.003 0.000 0.643 410 A CB -0.582 18.415 19.000 -0.006 0.000 0.806 410 A HN 0.547 nan 8.150 nan 0.000 0.451 411 K N -1.465 118.896 120.400 -0.065 0.000 2.113 411 K HA -0.207 4.111 4.320 -0.003 0.000 0.208 411 K C 0.954 177.356 176.600 -0.329 0.000 1.047 411 K CA 1.851 58.002 56.287 -0.227 0.000 0.928 411 K CB -0.291 32.027 32.500 -0.304 0.000 0.716 411 K HN 0.580 nan 8.250 nan 0.000 0.446 412 Y N 0.877 121.206 120.300 0.049 0.000 2.461 412 Y HA 0.201 4.749 4.550 -0.005 0.000 0.277 412 Y C -0.185 175.795 175.900 0.133 0.000 1.182 412 Y CA -0.179 58.028 58.100 0.178 0.000 1.276 412 Y CB 0.408 39.027 38.460 0.266 0.000 1.087 412 Y HN -0.039 nan 8.280 nan 0.000 0.519 413 R N -0.223 120.310 120.500 0.056 0.000 3.127 413 R HA -0.161 4.177 4.340 -0.003 0.000 0.247 413 R C -2.926 173.453 176.300 0.131 0.000 0.896 413 R CA 0.204 56.305 56.100 0.002 0.000 0.624 413 R CB -2.011 28.187 30.300 -0.170 0.000 1.154 413 R HN 0.283 nan 8.270 nan 0.000 0.474 414 P HA -0.005 nan 4.420 nan 0.000 0.272 414 P C 0.278 177.545 177.300 -0.055 0.000 1.240 414 P CA -0.132 62.906 63.100 -0.103 0.000 0.791 414 P CB 0.446 32.029 31.700 -0.195 0.000 0.978 415 N N 0.080 118.626 118.700 -0.256 0.000 2.455 415 N HA 0.115 4.853 4.740 -0.003 0.000 0.258 415 N C -0.258 175.220 175.510 -0.053 0.000 1.158 415 N CA -0.544 52.487 53.050 -0.031 0.000 0.893 415 N CB -1.231 37.289 38.487 0.055 0.000 1.173 415 N HN 0.456 nan 8.380 nan 0.000 0.503 416 C N -2.994 116.210 119.300 -0.160 0.000 3.241 416 C HA 0.745 5.203 4.460 -0.003 0.000 0.312 416 C C -3.053 171.557 174.990 -0.634 0.000 1.350 416 C CA -1.932 56.879 59.018 -0.346 0.000 1.415 416 C CB 1.419 28.983 27.740 -0.293 0.000 1.770 416 C HN 0.057 nan 8.230 nan 0.000 0.466 417 P HA 0.371 nan 4.420 nan 0.000 0.268 417 P C -0.692 176.358 177.300 -0.417 0.000 1.204 417 P CA 0.350 62.864 63.100 -0.977 0.000 0.768 417 P CB 0.217 31.101 31.700 -1.360 0.000 0.842 418 I N 2.979 123.411 120.570 -0.230 0.000 2.342 418 I HA 0.170 4.339 4.170 -0.003 0.000 0.291 418 I C -0.059 176.055 176.117 -0.006 0.000 1.010 418 I CA -0.641 60.605 61.300 -0.090 0.000 1.308 418 I CB 1.104 39.075 38.000 -0.048 0.000 1.400 418 I HN -0.012 nan 8.210 nan 0.000 0.488 419 V N 6.481 126.419 119.914 0.040 0.000 2.328 419 V HA 0.168 4.286 4.120 -0.003 0.000 0.278 419 V C -0.175 175.943 176.094 0.040 0.000 1.021 419 V CA -0.556 61.803 62.300 0.099 0.000 0.838 419 V CB 1.407 33.357 31.823 0.212 0.000 0.999 419 V HN 0.853 nan 8.190 nan 0.000 0.447 420 C N 7.102 126.407 119.300 0.008 0.000 2.285 420 C HA 0.660 5.119 4.460 -0.003 0.000 0.335 420 C C 0.136 175.115 174.990 -0.018 0.000 1.267 420 C CA -0.339 58.681 59.018 0.003 0.000 1.762 420 C CB 0.027 27.774 27.740 0.012 0.000 2.365 420 C HN 0.685 nan 8.230 nan 0.000 0.527 421 V N 6.903 126.812 119.914 -0.009 0.000 2.364 421 V HA 0.510 4.629 4.120 -0.003 0.000 0.272 421 V C 0.590 176.688 176.094 0.006 0.000 1.036 421 V CA 0.144 62.436 62.300 -0.014 0.000 0.880 421 V CB 1.206 33.003 31.823 -0.043 0.000 0.991 421 V HN 0.975 nan 8.190 nan 0.000 0.460 422 T N 2.250 116.839 114.554 0.059 0.000 2.907 422 T HA 0.433 4.781 4.350 -0.003 0.000 0.292 422 T C 0.863 175.660 174.700 0.160 0.000 1.043 422 T CA 0.245 62.406 62.100 0.101 0.000 1.003 422 T CB 1.899 70.837 68.868 0.117 0.000 1.084 422 T HN 0.827 nan 8.240 nan 0.000 0.483 423 T N 0.856 115.507 114.554 0.162 0.000 3.069 423 T HA 0.379 4.727 4.350 -0.003 0.000 0.252 423 T C 0.595 175.521 174.700 0.376 0.000 1.053 423 T CA -0.159 62.046 62.100 0.174 0.000 0.964 423 T CB 0.002 68.959 68.868 0.148 0.000 1.005 423 T HN 0.406 nan 8.240 nan 0.000 0.532 424 R N 0.617 121.317 120.500 0.334 0.000 2.360 424 R HA 0.518 4.856 4.340 -0.003 0.000 0.318 424 R C 0.386 176.775 176.300 0.149 0.000 0.950 424 R CA -0.674 55.573 56.100 0.246 0.000 0.837 424 R CB 1.262 31.636 30.300 0.122 0.000 1.165 424 R HN -0.033 nan 8.270 nan 0.000 0.458 425 L N 2.609 123.770 121.223 -0.104 0.000 2.187 425 L HA -0.180 4.158 4.340 -0.003 0.000 0.213 425 L C 2.100 178.877 176.870 -0.155 0.000 1.100 425 L CA 1.869 56.494 54.840 -0.358 0.000 0.765 425 L CB -0.315 41.335 42.059 -0.681 0.000 0.904 425 L HN 0.693 nan 8.230 nan 0.000 0.437 426 Q N -1.698 118.049 119.800 -0.089 0.000 2.167 426 Q HA -0.174 4.164 4.340 -0.003 0.000 0.202 426 Q C 1.829 177.816 176.000 -0.023 0.000 0.970 426 Q CA 1.857 57.626 55.803 -0.056 0.000 0.855 426 Q CB 0.069 28.782 28.738 -0.043 0.000 0.911 426 Q HN 0.488 nan 8.270 nan 0.000 0.438 427 T N -0.149 114.409 114.554 0.006 0.000 2.746 427 T HA -0.177 4.171 4.350 -0.003 0.000 0.267 427 T C 1.906 176.618 174.700 0.020 0.000 1.039 427 T CA 1.218 63.333 62.100 0.026 0.000 1.142 427 T CB -0.478 68.422 68.868 0.053 0.000 0.866 427 T HN 0.421 nan 8.240 nan 0.000 0.444 428 C N 1.481 120.790 119.300 0.015 0.000 2.398 428 C HA -0.103 4.355 4.460 -0.003 0.000 0.276 428 C C 2.877 177.863 174.990 -0.007 0.000 1.222 428 C CA 0.725 59.744 59.018 0.002 0.000 1.746 428 C CB -1.000 26.727 27.740 -0.020 0.000 2.039 428 C HN 0.556 nan 8.230 nan 0.000 0.470 429 R N 0.026 120.512 120.500 -0.024 0.000 2.090 429 R HA -0.106 4.232 4.340 -0.003 0.000 0.228 429 R C 2.242 178.541 176.300 -0.002 0.000 1.110 429 R CA 1.078 57.166 56.100 -0.020 0.000 0.973 429 R CB -0.344 29.931 30.300 -0.041 0.000 0.869 429 R HN 0.673 nan 8.270 nan 0.000 0.440 430 Q N 0.421 120.221 119.800 0.001 0.000 2.230 430 Q HA 0.005 4.343 4.340 -0.003 0.000 0.202 430 Q C 1.826 177.843 176.000 0.029 0.000 0.963 430 Q CA 0.734 56.545 55.803 0.014 0.000 0.866 430 Q CB 0.186 28.931 28.738 0.011 0.000 0.931 430 Q HN 0.337 nan 8.270 nan 0.000 0.452 431 L N 0.807 122.046 121.223 0.027 0.000 2.552 431 L HA -0.048 4.291 4.340 -0.003 0.000 0.227 431 L C 1.174 178.068 176.870 0.039 0.000 1.146 431 L CA -0.067 54.792 54.840 0.032 0.000 0.858 431 L CB -0.141 41.936 42.059 0.030 0.000 0.969 431 L HN 0.174 nan 8.230 nan 0.000 0.451 432 N N 0.923 119.647 118.700 0.040 0.000 2.573 432 N HA -0.095 4.644 4.740 -0.003 0.000 0.187 432 N C 1.528 177.074 175.510 0.062 0.000 1.107 432 N CA 0.979 54.059 53.050 0.050 0.000 0.918 432 N CB 0.025 38.539 38.487 0.046 0.000 0.966 432 N HN 0.568 nan 8.380 nan 0.000 0.448 433 I N -3.753 116.855 120.570 0.063 0.000 3.928 433 I HA 0.243 4.412 4.170 -0.003 0.000 0.335 433 I C -0.334 175.810 176.117 0.045 0.000 1.325 433 I CA -0.025 61.316 61.300 0.069 0.000 1.107 433 I CB 0.199 38.259 38.000 0.100 0.000 1.014 433 I HN -0.306 nan 8.210 nan 0.000 0.400 434 T N 2.945 117.523 114.554 0.039 0.000 2.758 434 T HA 0.168 4.516 4.350 -0.003 0.000 0.285 434 T C -0.197 174.521 174.700 0.030 0.000 0.981 434 T CA -0.253 61.862 62.100 0.026 0.000 0.965 434 T CB 1.367 70.249 68.868 0.024 0.000 0.927 434 T HN 0.272 nan 8.240 nan 0.000 0.448 435 Q N 2.127 121.937 119.800 0.018 0.000 2.315 435 Q HA 0.137 4.476 4.340 -0.003 0.000 0.289 435 Q C 1.161 177.184 176.000 0.038 0.000 1.044 435 Q CA 1.444 57.262 55.803 0.024 0.000 0.920 435 Q CB 0.225 28.961 28.738 -0.004 0.000 1.214 435 Q HN 1.088 nan 8.270 nan 0.000 0.392 436 G N 2.584 111.433 108.800 0.081 0.000 2.168 436 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.263 436 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.263 436 G C -0.158 174.775 174.900 0.054 0.000 0.977 436 G CA 0.297 45.466 45.100 0.114 0.000 0.659 436 G HN 0.575 nan 8.290 nan 0.000 0.533 437 V N 0.169 120.117 119.914 0.056 0.000 2.547 437 V HA 0.654 4.773 4.120 -0.003 0.000 0.299 437 V C 0.084 176.225 176.094 0.079 0.000 1.040 437 V CA -0.645 61.682 62.300 0.045 0.000 0.913 437 V CB 1.873 33.717 31.823 0.034 0.000 0.992 437 V HN 0.348 nan 8.190 nan 0.000 0.449 438 E N 1.800 122.056 120.200 0.094 0.000 2.234 438 E HA 0.536 4.885 4.350 -0.003 0.000 0.266 438 E C -1.167 175.425 176.600 -0.012 0.000 0.877 438 E CA -0.415 56.055 56.400 0.118 0.000 0.758 438 E CB 2.109 32.008 29.700 0.332 0.000 1.170 438 E HN 0.661 nan 8.360 nan 0.000 0.415 439 S N 1.496 117.152 115.700 -0.073 0.000 2.489 439 S HA 0.469 4.937 4.470 -0.003 0.000 0.291 439 S C -0.514 173.935 174.600 -0.252 0.000 1.151 439 S CA -0.737 57.395 58.200 -0.113 0.000 1.082 439 S CB 1.392 64.576 63.200 -0.027 0.000 1.019 439 S HN 0.227 nan 8.310 nan 0.000 0.492 440 V N 3.782 123.560 119.914 -0.228 0.000 2.487 440 V HA 0.410 4.529 4.120 -0.003 0.000 0.298 440 V C -0.740 175.373 176.094 0.031 0.000 1.028 440 V CA -0.793 61.375 62.300 -0.219 0.000 0.860 440 V CB 1.206 32.839 31.823 -0.316 0.000 0.991 440 V HN 0.841 nan 8.190 nan 0.000 0.427 441 F N 5.927 125.839 119.950 -0.065 0.000 2.438 441 F HA 0.528 5.053 4.527 -0.004 0.000 0.356 441 F C -0.577 175.261 175.800 0.062 0.000 1.099 441 F CA -1.225 56.775 58.000 0.000 0.000 1.185 441 F CB 0.745 39.730 39.000 -0.025 0.000 1.115 441 F HN 0.449 nan 8.300 nan 0.000 0.526 442 F N 6.981 126.526 119.950 -0.675 0.000 2.347 442 F HA 0.253 4.778 4.527 -0.003 0.000 0.366 442 F C 0.007 175.185 175.800 -1.037 0.000 1.107 442 F CA -0.838 56.778 58.000 -0.639 0.000 1.058 442 F CB 0.179 38.996 39.000 -0.305 0.000 1.236 442 F HN 0.392 nan 8.300 nan 0.000 0.456 443 D N 5.391 124.965 120.400 -1.377 0.000 2.398 443 D HA 0.131 4.769 4.640 -0.003 0.000 0.250 443 D C 1.064 176.925 176.300 -0.732 0.000 1.287 443 D CA 0.390 53.801 54.000 -0.981 0.000 0.992 443 D CB 1.188 41.691 40.800 -0.496 0.000 1.071 443 D HN 0.733 nan 8.370 nan 0.000 0.514 444 A N 3.661 126.223 122.820 -0.430 0.000 2.067 444 A HA -0.164 4.155 4.320 -0.003 0.000 0.219 444 A C 1.771 179.160 177.584 -0.324 0.000 1.158 444 A CA 0.888 52.773 52.037 -0.252 0.000 0.661 444 A CB 0.065 19.053 19.000 -0.019 0.000 0.801 444 A HN 0.392 nan 8.150 nan 0.000 0.452 445 D N 0.040 120.304 120.400 -0.227 0.000 2.144 445 D HA -0.138 4.501 4.640 -0.003 0.000 0.199 445 D C 1.911 178.102 176.300 -0.182 0.000 0.984 445 D CA 1.801 55.701 54.000 -0.167 0.000 0.834 445 D CB -0.081 40.679 40.800 -0.067 0.000 0.955 445 D HN 0.804 nan 8.370 nan 0.000 0.465 446 K N -0.409 119.860 120.400 -0.218 0.000 2.358 446 K HA 0.205 4.524 4.320 -0.003 0.000 0.200 446 K C 1.081 177.527 176.600 -0.256 0.000 1.030 446 K CA 0.204 56.372 56.287 -0.199 0.000 1.097 446 K CB 0.390 32.795 32.500 -0.157 0.000 0.862 446 K HN 0.092 nan 8.250 nan 0.000 0.534 447 L N 0.262 121.270 121.223 -0.358 0.000 2.920 447 L HA 0.393 4.732 4.340 -0.003 0.000 0.257 447 L C 0.445 177.177 176.870 -0.231 0.000 1.150 447 L CA -0.053 54.558 54.840 -0.381 0.000 0.959 447 L CB 1.075 42.697 42.059 -0.727 0.000 1.321 447 L HN 0.438 nan 8.230 nan 0.000 0.555 448 G N -0.303 108.370 108.800 -0.212 0.000 2.663 448 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.686 448 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.686 448 G C -0.138 174.724 174.900 -0.064 0.000 1.288 448 G CA -0.536 44.480 45.100 -0.140 0.000 0.836 448 G HN 0.172 nan 8.290 nan 0.000 0.584 449 H N 0.381 119.515 119.070 0.107 0.000 2.551 449 H HA 0.076 4.631 4.556 -0.002 0.000 0.266 449 H C 1.377 176.751 175.328 0.075 0.000 0.977 449 H CA 1.096 57.204 56.048 0.100 0.000 1.163 449 H CB 0.206 29.995 29.762 0.044 0.000 1.381 449 H HN 0.766 nan 8.280 nan 0.000 0.581 450 D N 2.240 122.756 120.400 0.193 0.000 2.890 450 D HA -0.153 4.486 4.640 -0.003 0.000 0.226 450 D C 1.231 177.542 176.300 0.019 0.000 1.207 450 D CA 0.564 54.638 54.000 0.123 0.000 0.764 450 D CB -0.337 40.434 40.800 -0.048 0.000 0.948 450 D HN 0.535 nan 8.370 nan 0.000 0.404 451 E N 0.029 120.265 120.200 0.061 0.000 2.427 451 E HA 0.002 4.350 4.350 -0.003 0.000 0.196 451 E C 1.962 178.586 176.600 0.041 0.000 1.028 451 E CA 0.999 57.411 56.400 0.019 0.000 0.864 451 E CB -0.381 29.336 29.700 0.029 0.000 0.813 451 E HN 0.480 nan 8.360 nan 0.000 0.514 452 G N 1.594 110.412 108.800 0.030 0.000 2.985 452 G HA2 -0.075 3.883 3.960 -0.003 0.000 0.209 452 G HA3 -0.075 3.883 3.960 -0.003 0.000 0.209 452 G C 0.593 175.410 174.900 -0.139 0.000 1.165 452 G CA -0.056 45.040 45.100 -0.006 0.000 0.776 452 G HN 0.048 nan 8.290 nan 0.000 0.541 453 K N -0.421 119.851 120.400 -0.213 0.000 3.577 453 K HA -0.285 4.033 4.320 -0.003 0.000 0.300 453 K C 1.300 177.683 176.600 -0.362 0.000 1.235 453 K CA 1.859 57.915 56.287 -0.386 0.000 1.028 453 K CB -1.272 30.777 32.500 -0.751 0.000 1.306 453 K HN 0.536 nan 8.250 nan 0.000 0.432 454 E N 0.482 120.492 120.200 -0.317 0.000 2.077 454 E HA -0.148 4.200 4.350 -0.003 0.000 0.193 454 E C 1.837 178.258 176.600 -0.298 0.000 0.989 454 E CA 1.817 58.029 56.400 -0.312 0.000 0.800 454 E CB -0.331 29.151 29.700 -0.363 0.000 0.746 454 E HN 0.698 nan 8.360 nan 0.000 0.452 455 H N -0.069 118.918 119.070 -0.138 0.000 2.357 455 H HA 0.090 4.644 4.556 -0.003 0.000 0.301 455 H C 2.041 177.247 175.328 -0.204 0.000 1.082 455 H CA 1.183 57.182 56.048 -0.083 0.000 1.342 455 H CB 0.097 29.891 29.762 0.054 0.000 1.389 455 H HN -0.025 nan 8.280 nan 0.000 0.511 456 R N 0.135 120.383 120.500 -0.420 0.000 2.075 456 R HA -0.077 4.262 4.340 -0.003 0.000 0.232 456 R C 2.288 178.477 176.300 -0.184 0.000 1.126 456 R CA 1.111 56.923 56.100 -0.479 0.000 0.963 456 R CB -0.248 29.666 30.300 -0.644 0.000 0.858 456 R HN 0.138 nan 8.270 nan 0.000 0.435 457 V N 1.100 120.915 119.914 -0.164 0.000 2.295 457 V HA -0.248 3.870 4.120 -0.003 0.000 0.246 457 V C 2.443 178.533 176.094 -0.006 0.000 1.049 457 V CA 2.003 64.268 62.300 -0.059 0.000 1.024 457 V CB -0.681 31.113 31.823 -0.048 0.000 0.648 457 V HN 0.411 nan 8.190 nan 0.000 0.447 458 A N -0.038 122.776 122.820 -0.010 0.000 1.908 458 A HA -0.162 4.157 4.320 -0.003 0.000 0.218 458 A C 2.417 180.045 177.584 0.072 0.000 1.181 458 A CA 2.193 54.250 52.037 0.035 0.000 0.627 458 A CB -0.783 18.243 19.000 0.044 0.000 0.818 458 A HN 0.588 nan 8.150 nan 0.000 0.445 459 A N -0.648 122.223 122.820 0.087 0.000 1.933 459 A HA 0.132 4.450 4.320 -0.003 0.000 0.218 459 A C 2.372 180.034 177.584 0.129 0.000 1.175 459 A CA 1.938 54.050 52.037 0.125 0.000 0.628 459 A CB -1.239 17.866 19.000 0.175 0.000 0.814 459 A HN 0.702 nan 8.150 nan 0.000 0.444 460 G N -0.836 108.021 108.800 0.095 0.000 2.394 460 G HA2 -0.018 3.941 3.960 -0.003 0.000 0.215 460 G HA3 -0.018 3.941 3.960 -0.003 0.000 0.215 460 G C 1.494 176.499 174.900 0.175 0.000 1.165 460 G CA 1.032 46.209 45.100 0.128 0.000 0.784 460 G HN 0.280 nan 8.290 nan 0.000 0.535 461 V N 0.889 120.873 119.914 0.116 0.000 2.343 461 V HA -0.157 3.961 4.120 -0.003 0.000 0.247 461 V C 2.717 178.871 176.094 0.099 0.000 1.051 461 V CA 2.304 64.664 62.300 0.099 0.000 1.036 461 V CB -0.220 31.642 31.823 0.065 0.000 0.654 461 V HN 0.430 nan 8.190 nan 0.000 0.451 462 E N -0.023 120.240 120.200 0.105 0.000 2.153 462 E HA -0.233 4.115 4.350 -0.003 0.000 0.194 462 E C 1.859 178.521 176.600 0.102 0.000 0.988 462 E CA 1.424 57.876 56.400 0.087 0.000 0.811 462 E CB -0.449 29.305 29.700 0.090 0.000 0.746 462 E HN 0.570 nan 8.360 nan 0.000 0.466 463 F N 0.458 120.418 119.950 0.017 0.000 2.146 463 F HA -0.025 4.501 4.527 -0.002 0.000 0.298 463 F C 2.030 177.812 175.800 -0.029 0.000 1.096 463 F CA 1.612 59.614 58.000 0.004 0.000 1.275 463 F CB -0.618 38.405 39.000 0.037 0.000 1.008 463 F HN 0.089 nan 8.300 nan 0.000 0.480 464 A N 0.530 123.373 122.820 0.038 0.000 1.972 464 A HA -0.168 4.151 4.320 -0.003 0.000 0.219 464 A C 2.288 179.776 177.584 -0.160 0.000 1.169 464 A CA 1.539 53.564 52.037 -0.021 0.000 0.635 464 A CB -0.591 18.515 19.000 0.176 0.000 0.810 464 A HN 0.380 nan 8.150 nan 0.000 0.446 465 K N 0.211 120.549 120.400 -0.104 0.000 2.025 465 K HA -0.107 4.211 4.320 -0.003 0.000 0.207 465 K C 2.487 178.974 176.600 -0.189 0.000 1.049 465 K CA 1.566 57.789 56.287 -0.107 0.000 0.933 465 K CB -0.405 32.067 32.500 -0.046 0.000 0.714 465 K HN 0.669 nan 8.250 nan 0.000 0.438 466 S N 1.135 116.696 115.700 -0.231 0.000 2.402 466 S HA -0.061 4.407 4.470 -0.003 0.000 0.229 466 S C 1.739 176.113 174.600 -0.377 0.000 1.021 466 S CA 0.900 58.951 58.200 -0.248 0.000 0.974 466 S CB 0.001 63.080 63.200 -0.200 0.000 0.800 466 S HN 0.065 nan 8.310 nan 0.000 0.484 467 K N 0.952 120.968 120.400 -0.640 0.000 2.418 467 K HA 0.193 4.511 4.320 -0.003 0.000 0.195 467 K C 1.469 177.655 176.600 -0.690 0.000 1.035 467 K CA 0.693 56.478 56.287 -0.837 0.000 1.003 467 K CB -0.689 30.905 32.500 -1.509 0.000 0.793 467 K HN 0.668 nan 8.250 nan 0.000 0.494 468 G N 1.148 109.678 108.800 -0.450 0.000 2.136 468 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.242 468 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.242 468 G C 0.525 175.379 174.900 -0.078 0.000 0.989 468 G CA 0.324 45.296 45.100 -0.213 0.000 0.682 468 G HN 0.189 nan 8.290 nan 0.000 0.522 469 Y N -0.312 119.936 120.300 -0.086 0.000 2.263 469 Y HA 0.277 4.825 4.550 -0.003 0.000 0.292 469 Y C 1.878 177.746 175.900 -0.055 0.000 1.130 469 Y CA 0.744 58.801 58.100 -0.072 0.000 1.179 469 Y CB -0.404 37.993 38.460 -0.104 0.000 0.998 469 Y HN 0.733 nan 8.280 nan 0.000 0.532 470 V N -1.419 118.548 119.914 0.089 0.000 2.876 470 V HA 0.735 4.854 4.120 -0.003 0.000 0.312 470 V C -1.094 174.999 176.094 -0.001 0.000 1.085 470 V CA -1.279 61.044 62.300 0.038 0.000 0.945 470 V CB 2.044 33.890 31.823 0.039 0.000 1.017 470 V HN -0.000 nan 8.190 nan 0.000 0.428 471 Q N 0.499 120.292 119.800 -0.011 0.000 2.445 471 Q HA 0.634 4.972 4.340 -0.003 0.000 0.281 471 Q C -0.217 175.764 176.000 -0.031 0.000 1.101 471 Q CA -0.787 55.002 55.803 -0.023 0.000 0.833 471 Q CB 1.011 29.734 28.738 -0.025 0.000 1.416 471 Q HN 0.813 nan 8.270 nan 0.000 0.451 472 T N 1.130 115.664 114.554 -0.032 0.000 2.903 472 T HA 0.266 4.614 4.350 -0.003 0.000 0.299 472 T C 1.173 175.835 174.700 -0.063 0.000 1.041 472 T CA 1.459 63.535 62.100 -0.039 0.000 1.138 472 T CB -0.267 68.582 68.868 -0.032 0.000 1.040 472 T HN 0.954 nan 8.240 nan 0.000 0.524 473 G N 2.640 111.387 108.800 -0.087 0.000 2.176 473 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.253 473 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.253 473 G C -0.165 174.599 174.900 -0.226 0.000 0.979 473 G CA -0.127 44.886 45.100 -0.145 0.000 0.641 473 G HN 0.705 nan 8.290 nan 0.000 0.530 474 D N -0.227 120.078 120.400 -0.158 0.000 2.283 474 D HA 0.549 5.187 4.640 -0.003 0.000 0.248 474 D C 0.245 176.460 176.300 -0.141 0.000 1.072 474 D CA -0.102 53.807 54.000 -0.152 0.000 0.929 474 D CB 0.473 41.244 40.800 -0.050 0.000 1.182 474 D HN 0.107 nan 8.370 nan 0.000 0.433 475 Y N 0.066 120.359 120.300 -0.013 0.000 2.301 475 Y HA 0.312 4.860 4.550 -0.002 0.000 0.325 475 Y C 0.428 176.315 175.900 -0.022 0.000 1.203 475 Y CA -0.872 57.218 58.100 -0.017 0.000 1.255 475 Y CB 1.228 39.675 38.460 -0.022 0.000 1.232 475 Y HN 0.211 nan 8.280 nan 0.000 0.501 476 C N 3.574 122.980 119.300 0.177 0.000 2.446 476 C HA 0.681 5.139 4.460 -0.003 0.000 0.329 476 C C -0.988 174.023 174.990 0.036 0.000 1.166 476 C CA -0.775 58.289 59.018 0.077 0.000 1.341 476 C CB -0.366 27.412 27.740 0.065 0.000 1.970 476 C HN 0.586 nan 8.230 nan 0.000 0.452 477 V N 7.016 126.926 119.914 -0.007 0.000 2.432 477 V HA 0.385 4.503 4.120 -0.003 0.000 0.271 477 V C 0.114 176.190 176.094 -0.030 0.000 1.046 477 V CA -0.094 62.182 62.300 -0.039 0.000 0.945 477 V CB 1.223 33.004 31.823 -0.069 0.000 0.992 477 V HN 0.688 nan 8.190 nan 0.000 0.471 478 V N 7.031 126.923 119.914 -0.038 0.000 2.417 478 V HA 0.530 4.648 4.120 -0.003 0.000 0.291 478 V C -0.193 175.840 176.094 -0.102 0.000 1.024 478 V CA -0.442 61.842 62.300 -0.027 0.000 0.861 478 V CB 1.756 33.588 31.823 0.015 0.000 0.985 478 V HN 0.680 nan 8.190 nan 0.000 0.436 479 I N 6.122 126.655 120.570 -0.061 0.000 2.410 479 I HA 0.672 4.840 4.170 -0.003 0.000 0.286 479 I C -0.120 175.982 176.117 -0.026 0.000 1.009 479 I CA -0.163 61.079 61.300 -0.097 0.000 1.111 479 I CB 1.255 39.236 38.000 -0.031 0.000 1.262 479 I HN 1.016 nan 8.210 nan 0.000 0.443 480 H N 4.300 123.353 119.070 -0.027 0.000 3.234 480 H HA 0.870 5.423 4.556 -0.004 0.000 0.280 480 H C -1.119 174.173 175.328 -0.060 0.000 1.601 480 H CA -0.960 55.063 56.048 -0.042 0.000 1.198 480 H CB 0.687 30.416 29.762 -0.055 0.000 1.840 480 H HN 0.474 nan 8.280 nan 0.000 0.681 481 A N 0.309 123.235 122.820 0.175 0.000 2.281 481 A HA 0.508 4.826 4.320 -0.003 0.000 0.329 481 A C -0.487 177.169 177.584 0.120 0.000 1.122 481 A CA -0.103 51.948 52.037 0.022 0.000 0.850 481 A CB 0.176 19.111 19.000 -0.110 0.000 1.207 481 A HN 0.831 nan 8.150 nan 0.000 0.495 482 D N -0.810 119.600 120.400 0.018 0.000 2.380 482 D HA -0.026 4.613 4.640 -0.003 0.000 0.254 482 D C 1.042 177.379 176.300 0.062 0.000 1.288 482 D CA 0.123 54.157 54.000 0.056 0.000 1.008 482 D CB -0.055 40.759 40.800 0.023 0.000 1.099 482 D HN 0.610 nan 8.370 nan 0.000 0.537 483 H N -0.814 118.248 119.070 -0.015 0.000 2.421 483 H HA -0.114 4.441 4.556 -0.002 0.000 0.298 483 H C 1.666 176.973 175.328 -0.036 0.000 1.087 483 H CA 1.481 57.513 56.048 -0.026 0.000 1.330 483 H CB 0.421 30.171 29.762 -0.020 0.000 1.388 483 H HN 0.409 nan 8.280 nan 0.000 0.526 484 K N 0.641 121.030 120.400 -0.018 0.000 2.044 484 K HA 0.009 4.328 4.320 -0.003 0.000 0.204 484 K C 0.548 177.083 176.600 -0.108 0.000 1.045 484 K CA 0.285 56.534 56.287 -0.063 0.000 0.951 484 K CB 0.144 32.639 32.500 -0.009 0.000 0.738 484 K HN -0.018 nan 8.250 nan 0.000 0.443 485 V N 3.545 123.384 119.914 -0.125 0.000 2.637 485 V HA 0.051 4.170 4.120 -0.003 0.000 0.296 485 V C -0.056 175.904 176.094 -0.223 0.000 1.046 485 V CA 0.158 62.340 62.300 -0.197 0.000 1.066 485 V CB 1.196 32.828 31.823 -0.318 0.000 0.968 485 V HN 0.234 nan 8.190 nan 0.000 0.483 486 K N 2.852 123.139 120.400 -0.188 0.000 2.378 486 K HA 0.667 4.985 4.320 -0.003 0.000 0.252 486 K C 0.688 177.252 176.600 -0.060 0.000 0.931 486 K CA 0.031 56.243 56.287 -0.126 0.000 0.794 486 K CB 1.791 34.246 32.500 -0.074 0.000 1.181 486 K HN 0.875 nan 8.250 nan 0.000 0.425 487 G N 1.450 110.239 108.800 -0.018 0.000 2.259 487 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.217 487 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.217 487 G C -0.440 174.583 174.900 0.204 0.000 1.001 487 G CA 0.482 45.646 45.100 0.105 0.000 0.627 487 G HN 0.660 nan 8.290 nan 0.000 0.501 488 Y N -2.028 118.279 120.300 0.011 0.000 2.725 488 Y HA 0.792 5.342 4.550 0.000 0.000 0.333 488 Y C -0.280 175.633 175.900 0.021 0.000 1.242 488 Y CA -1.216 56.895 58.100 0.017 0.000 1.059 488 Y CB 0.710 39.180 38.460 0.017 0.000 1.306 488 Y HN 0.978 nan 8.280 nan 0.000 0.454 489 A N 1.303 124.188 122.820 0.109 0.000 2.289 489 A HA 0.399 4.718 4.320 -0.003 0.000 0.298 489 A C -0.173 177.448 177.584 0.062 0.000 1.208 489 A CA -0.275 51.771 52.037 0.014 0.000 0.845 489 A CB -0.562 18.473 19.000 0.058 0.000 1.125 489 A HN 0.965 nan 8.150 nan 0.000 0.517 490 N N 1.410 120.065 118.700 -0.076 0.000 2.204 490 N HA 0.136 4.874 4.740 -0.003 0.000 0.219 490 N C -0.074 175.427 175.510 -0.015 0.000 1.151 490 N CA -0.274 52.788 53.050 0.020 0.000 0.867 490 N CB 0.439 38.909 38.487 -0.028 0.000 1.043 490 N HN 0.661 nan 8.380 nan 0.000 0.516 491 Q N 1.234 120.995 119.800 -0.066 0.000 2.315 491 Q HA 0.264 4.602 4.340 -0.003 0.000 0.273 491 Q C -1.533 174.365 176.000 -0.170 0.000 1.053 491 Q CA -0.720 55.013 55.803 -0.116 0.000 0.817 491 Q CB 2.075 30.724 28.738 -0.147 0.000 1.326 491 Q HN 0.304 nan 8.270 nan 0.000 0.423 492 T N 0.869 115.341 114.554 -0.137 0.000 2.908 492 T HA 0.825 5.173 4.350 -0.003 0.000 0.290 492 T C -0.745 173.871 174.700 -0.140 0.000 1.034 492 T CA -0.905 61.107 62.100 -0.146 0.000 1.010 492 T CB 1.417 70.228 68.868 -0.095 0.000 1.068 492 T HN 0.734 nan 8.240 nan 0.000 0.481 493 R N 1.918 122.335 120.500 -0.138 0.000 2.673 493 R HA 0.630 4.969 4.340 -0.003 0.000 0.281 493 R C -1.233 175.021 176.300 -0.076 0.000 0.991 493 R CA -1.039 55.004 56.100 -0.096 0.000 0.896 493 R CB 1.482 31.733 30.300 -0.082 0.000 1.201 493 R HN 0.632 nan 8.270 nan 0.000 0.457 494 I N 4.256 124.779 120.570 -0.079 0.000 2.312 494 I HA 0.281 4.449 4.170 -0.003 0.000 0.290 494 I C -0.488 175.616 176.117 -0.021 0.000 1.008 494 I CA -1.031 60.214 61.300 -0.091 0.000 1.226 494 I CB 1.183 39.056 38.000 -0.213 0.000 1.371 494 I HN 0.505 nan 8.210 nan 0.000 0.468 495 L N 5.290 126.546 121.223 0.056 0.000 2.370 495 L HA 0.689 5.028 4.340 -0.003 0.000 0.266 495 L C -0.975 176.013 176.870 0.197 0.000 1.002 495 L CA -0.929 53.978 54.840 0.112 0.000 0.818 495 L CB 1.492 43.588 42.059 0.062 0.000 1.325 495 L HN 0.375 nan 8.230 nan 0.000 0.418 496 L N 3.423 124.750 121.223 0.174 0.000 2.260 496 L HA 0.562 4.900 4.340 -0.003 0.000 0.289 496 L C 0.138 177.027 176.870 0.032 0.000 1.057 496 L CA -0.326 54.571 54.840 0.093 0.000 0.811 496 L CB 1.224 43.310 42.059 0.045 0.000 1.184 496 L HN 0.703 nan 8.230 nan 0.000 0.429 497 V N 2.380 122.300 119.914 0.011 0.000 2.740 497 V HA 0.339 4.458 4.120 -0.003 0.000 0.303 497 V C 0.322 176.410 176.094 -0.010 0.000 1.054 497 V CA -0.398 61.906 62.300 0.007 0.000 1.106 497 V CB 0.515 32.344 31.823 0.010 0.000 0.957 497 V HN 0.871 nan 8.190 nan 0.000 0.486 498 E N 0.000 120.199 120.200 -0.002 0.000 2.725 498 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 498 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 498 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440