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 1gkj_1_A DATA FIRST_RESID 1 DATA SEQUENCE TELTLKPGTL TLAQLRAIHA APVRLQLDAS AAPAIDASVA CVEQIIAEDR DATA SEQUENCE TAYGINTGFG LLASTRIASH DLENLQRSLV LSHAAGIGAP LDDDLVRLIM DATA SEQUENCE VLKINSLSRG FSGIRRKVID ALIALVNAEV YPHIPLKGSV GASGDLAPLA DATA SEQUENCE HMSLVLLGEG KARYKGQWLS ATEALAVAGL EPLTLAAKEG LALLNGTQAS DATA SEQUENCE TAYALRGLFY AEDLYAAAIA CGGLSVEAVL GSRSPFDARI HEARGQRGQI DATA SEQUENCE DTAACFRDLL GDSSEVSLSH KNADKVQDPF SLRCQPQVMG ACLTQLRQAA DATA SEQUENCE EVLGIEANAV SDNPLVFAAE GDVISGGNFH AEPVAMAADN LALAIAEIGS DATA SEQUENCE LSERRISLMM DKHMSQLPPF LVENGGVNSG FMIAQVTAAA LASENKALSH DATA SEQUENCE PHSVDSLPTS ANQEDHVSMA PAAGKRLWEM AENTRGVLAI EWLGACQGLD DATA SEQUENCE LRKGLKTSAK LEKARQALRS EVAHYDRDRF FAPDIEKAVE LLAKGSLTGL DATA SEQUENCE LPAGVLPSL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.706 174.700 0.011 0.000 1.109 1 T CA 0.000 62.103 62.100 0.005 0.000 1.349 1 T CB 0.000 68.868 68.868 0.001 0.000 0.612 2 E N 2.785 122.991 120.200 0.009 0.000 2.227 2 E HA 0.646 4.902 4.350 -0.158 0.000 0.282 2 E C -1.175 175.432 176.600 0.012 0.000 1.015 2 E CA -0.804 55.603 56.400 0.011 0.000 0.823 2 E CB 1.203 30.908 29.700 0.009 0.000 1.081 2 E HN 0.674 nan 8.360 nan 0.000 0.396 3 L N 4.135 125.368 121.223 0.016 0.000 2.404 3 L HA 0.469 4.714 4.340 -0.158 0.000 0.272 3 L C -1.151 175.730 176.870 0.018 0.000 0.980 3 L CA -0.161 54.689 54.840 0.018 0.000 0.836 3 L CB 2.080 44.153 42.059 0.023 0.000 1.238 3 L HN 0.568 nan 8.230 nan 0.000 0.408 4 T N 6.245 120.809 114.554 0.016 0.000 2.891 4 T HA 0.354 4.610 4.350 -0.158 0.000 0.315 4 T C -0.266 174.445 174.700 0.018 0.000 1.054 4 T CA -0.128 61.981 62.100 0.015 0.000 0.958 4 T CB 0.077 68.953 68.868 0.012 0.000 1.008 4 T HN 0.464 nan 8.240 nan 0.000 0.521 5 L N 4.432 125.668 121.223 0.021 0.000 2.361 5 L HA 0.301 4.546 4.340 -0.158 0.000 0.278 5 L C 0.172 177.057 176.870 0.024 0.000 1.113 5 L CA 0.111 54.966 54.840 0.025 0.000 0.849 5 L CB 0.116 42.193 42.059 0.030 0.000 1.155 5 L HN 0.375 nan 8.230 nan 0.000 0.452 6 K N 7.367 127.783 120.400 0.026 0.000 2.250 6 K HA 0.326 4.551 4.320 -0.158 0.000 0.280 6 K C -2.304 174.318 176.600 0.036 0.000 1.098 6 K CA -1.641 54.663 56.287 0.028 0.000 0.916 6 K CB 0.389 32.904 32.500 0.026 0.000 1.209 6 K HN 0.443 nan 8.250 nan 0.000 0.461 7 P HA -0.084 nan 4.420 nan 0.000 0.264 7 P C 0.690 178.027 177.300 0.061 0.000 1.183 7 P CA 0.810 63.941 63.100 0.051 0.000 0.763 7 P CB 0.662 32.394 31.700 0.053 0.000 0.807 8 G N 2.167 111.003 108.800 0.061 0.000 2.157 8 G HA2 -0.248 3.617 3.960 -0.158 0.000 0.248 8 G HA3 -0.248 3.617 3.960 -0.158 0.000 0.248 8 G C 0.611 175.540 174.900 0.049 0.000 0.979 8 G CA 0.490 45.627 45.100 0.061 0.000 0.650 8 G HN 0.693 nan 8.290 nan 0.000 0.529 9 T N -1.258 113.322 114.554 0.044 0.000 3.132 9 T HA 0.599 4.854 4.350 -0.158 0.000 0.274 9 T C 0.938 175.659 174.700 0.035 0.000 1.011 9 T CA -0.234 61.888 62.100 0.037 0.000 0.899 9 T CB 0.172 69.060 68.868 0.033 0.000 1.089 9 T HN 0.421 nan 8.240 nan 0.000 0.543 10 L N 3.757 125.004 121.223 0.040 0.000 2.499 10 L HA 0.291 4.536 4.340 -0.158 0.000 0.273 10 L C 1.208 178.103 176.870 0.042 0.000 1.195 10 L CA -0.293 54.572 54.840 0.042 0.000 0.882 10 L CB 0.395 42.485 42.059 0.051 0.000 1.133 10 L HN 0.396 nan 8.230 nan 0.000 0.483 11 T N -0.042 114.536 114.554 0.040 0.000 2.899 11 T HA 0.335 4.590 4.350 -0.158 0.000 0.284 11 T C 1.260 175.996 174.700 0.060 0.000 1.004 11 T CA -0.872 61.253 62.100 0.040 0.000 1.043 11 T CB 1.212 70.097 68.868 0.029 0.000 1.013 11 T HN 0.462 nan 8.240 nan 0.000 0.518 12 L N 1.167 122.432 121.223 0.068 0.000 2.083 12 L HA -0.026 4.219 4.340 -0.158 0.000 0.209 12 L C 3.134 180.064 176.870 0.100 0.000 1.083 12 L CA 1.573 56.486 54.840 0.122 0.000 0.752 12 L CB -0.928 41.201 42.059 0.116 0.000 0.899 12 L HN 0.958 nan 8.230 nan 0.000 0.433 13 A N -0.538 122.305 122.820 0.038 0.000 1.902 13 A HA -0.243 3.982 4.320 -0.158 0.000 0.217 13 A C 2.216 179.783 177.584 -0.029 0.000 1.181 13 A CA 1.463 53.492 52.037 -0.013 0.000 0.623 13 A CB -0.413 18.580 19.000 -0.011 0.000 0.818 13 A HN 0.463 nan 8.150 nan 0.000 0.443 14 Q N -0.470 119.333 119.800 0.004 0.000 2.124 14 Q HA -0.095 4.150 4.340 -0.158 0.000 0.202 14 Q C 2.042 178.049 176.000 0.012 0.000 0.977 14 Q CA 1.425 57.232 55.803 0.006 0.000 0.850 14 Q CB -0.324 28.428 28.738 0.024 0.000 0.901 14 Q HN 0.689 nan 8.270 nan 0.000 0.429 15 L N 0.121 121.377 121.223 0.056 0.000 2.056 15 L HA -0.173 4.072 4.340 -0.158 0.000 0.207 15 L C 2.641 179.513 176.870 0.003 0.000 1.078 15 L CA 1.115 56.033 54.840 0.129 0.000 0.749 15 L CB -0.427 41.792 42.059 0.266 0.000 0.901 15 L HN 0.192 nan 8.230 nan 0.000 0.433 16 R N 0.638 120.946 120.500 -0.321 0.000 2.091 16 R HA -0.207 4.038 4.340 -0.158 0.000 0.238 16 R C 2.280 178.370 176.300 -0.351 0.000 1.136 16 R CA 1.571 57.129 56.100 -0.903 0.000 0.959 16 R CB -0.246 29.533 30.300 -0.868 0.000 0.856 16 R HN 0.333 nan 8.270 nan 0.000 0.437 17 A N 0.956 123.671 122.820 -0.175 0.000 1.898 17 A HA -0.112 4.113 4.320 -0.158 0.000 0.216 17 A C 2.158 179.717 177.584 -0.043 0.000 1.181 17 A CA 1.393 53.376 52.037 -0.091 0.000 0.620 17 A CB -0.435 18.533 19.000 -0.054 0.000 0.819 17 A HN 0.375 nan 8.150 nan 0.000 0.442 18 I N -1.217 119.351 120.570 -0.003 0.000 2.226 18 I HA -0.269 3.806 4.170 -0.158 0.000 0.245 18 I C 2.539 178.684 176.117 0.046 0.000 1.100 18 I CA 1.608 62.931 61.300 0.037 0.000 1.374 18 I CB -0.415 37.627 38.000 0.070 0.000 1.057 18 I HN 0.545 nan 8.210 nan 0.000 0.413 19 H N 0.920 119.960 119.070 -0.049 0.000 2.423 19 H HA -0.099 4.363 4.556 -0.158 0.000 0.297 19 H C 2.096 177.372 175.328 -0.087 0.000 1.075 19 H CA 1.542 57.563 56.048 -0.044 0.000 1.342 19 H CB 0.394 30.154 29.762 -0.003 0.000 1.395 19 H HN 0.363 nan 8.280 nan 0.000 0.530 20 A N 0.253 122.998 122.820 -0.125 0.000 2.081 20 A HA 0.494 4.720 4.320 -0.158 0.000 0.214 20 A C 0.904 178.408 177.584 -0.134 0.000 1.158 20 A CA 0.668 52.607 52.037 -0.165 0.000 0.724 20 A CB 0.069 19.008 19.000 -0.101 0.000 0.826 20 A HN 0.480 nan 8.150 nan 0.000 0.463 21 A N -1.110 121.654 122.820 -0.092 0.000 2.612 21 A HA 0.652 4.878 4.320 -0.158 0.000 0.293 21 A C -3.244 174.331 177.584 -0.015 0.000 1.075 21 A CA -1.452 50.552 52.037 -0.055 0.000 0.680 21 A CB 0.389 19.365 19.000 -0.039 0.000 1.279 21 A HN -0.032 nan 8.150 nan 0.000 0.411 22 P HA 0.330 nan 4.420 nan 0.000 0.268 22 P C -0.254 177.077 177.300 0.050 0.000 1.208 22 P CA 0.108 63.248 63.100 0.067 0.000 0.777 22 P CB 0.663 32.406 31.700 0.072 0.000 0.875 23 V N 0.845 120.801 119.914 0.070 0.000 3.040 23 V HA 0.768 4.793 4.120 -0.158 0.000 0.312 23 V C -0.915 175.206 176.094 0.046 0.000 1.115 23 V CA -1.178 61.151 62.300 0.050 0.000 0.998 23 V CB 2.473 34.327 31.823 0.052 0.000 1.042 23 V HN 0.319 nan 8.190 nan 0.000 0.433 24 R N 3.119 123.638 120.500 0.032 0.000 2.513 24 R HA 0.850 5.095 4.340 -0.158 0.000 0.301 24 R C -1.013 175.301 176.300 0.024 0.000 0.968 24 R CA -0.389 55.726 56.100 0.025 0.000 0.872 24 R CB 1.560 31.871 30.300 0.018 0.000 1.177 24 R HN 1.081 nan 8.270 nan 0.000 0.444 25 L N 0.813 122.050 121.223 0.023 0.000 2.415 25 L HA 0.723 4.968 4.340 -0.158 0.000 0.256 25 L C -1.557 175.324 176.870 0.018 0.000 1.010 25 L CA -0.967 53.887 54.840 0.023 0.000 0.826 25 L CB 2.367 44.444 42.059 0.030 0.000 1.405 25 L HN 0.741 nan 8.230 nan 0.000 0.410 26 Q N 1.503 121.313 119.800 0.017 0.000 2.456 26 Q HA 0.637 4.882 4.340 -0.158 0.000 0.284 26 Q C -1.788 174.221 176.000 0.014 0.000 1.061 26 Q CA -1.056 54.755 55.803 0.013 0.000 0.799 26 Q CB 2.555 31.299 28.738 0.009 0.000 1.445 26 Q HN 0.747 nan 8.270 nan 0.000 0.411 27 L N 1.713 122.944 121.223 0.013 0.000 2.380 27 L HA 0.275 4.521 4.340 -0.158 0.000 0.273 27 L C 0.079 176.956 176.870 0.010 0.000 1.138 27 L CA -0.446 54.402 54.840 0.013 0.000 0.832 27 L CB 0.588 42.653 42.059 0.011 0.000 1.124 27 L HN 0.783 nan 8.230 nan 0.000 0.454 28 D N 1.647 122.054 120.400 0.012 0.000 2.472 28 D HA 0.082 4.627 4.640 -0.158 0.000 0.237 28 D C 1.012 177.316 176.300 0.006 0.000 1.141 28 D CA 0.542 54.548 54.000 0.010 0.000 0.875 28 D CB 1.375 42.182 40.800 0.012 0.000 1.192 28 D HN 0.617 nan 8.370 nan 0.000 0.450 29 A N 2.640 125.462 122.820 0.004 0.000 2.032 29 A HA -0.198 4.028 4.320 -0.158 0.000 0.221 29 A C 2.089 179.672 177.584 -0.001 0.000 1.165 29 A CA 1.909 53.947 52.037 0.001 0.000 0.645 29 A CB -0.831 18.170 19.000 0.000 0.000 0.807 29 A HN 0.639 nan 8.150 nan 0.000 0.453 30 S N -0.570 115.131 115.700 0.002 0.000 2.547 30 S HA 0.228 4.604 4.470 -0.158 0.000 0.235 30 S C 1.706 176.304 174.600 -0.003 0.000 0.980 30 S CA 0.962 59.162 58.200 0.000 0.000 0.941 30 S CB -0.326 62.877 63.200 0.005 0.000 0.763 30 S HN 0.817 nan 8.310 nan 0.000 0.532 31 A N 1.322 124.141 122.820 -0.002 0.000 2.021 31 A HA 0.594 4.819 4.320 -0.158 0.000 0.216 31 A C 2.428 180.002 177.584 -0.016 0.000 1.163 31 A CA 0.902 52.936 52.037 -0.005 0.000 0.676 31 A CB -1.136 17.866 19.000 0.004 0.000 0.818 31 A HN 0.764 nan 8.150 nan 0.000 0.453 32 A N 0.834 123.646 122.820 -0.014 0.000 1.908 32 A HA -0.044 4.181 4.320 -0.158 0.000 0.218 32 A C 0.215 177.781 177.584 -0.029 0.000 1.181 32 A CA 1.883 53.909 52.037 -0.019 0.000 0.627 32 A CB -1.625 17.367 19.000 -0.014 0.000 0.818 32 A HN 0.430 nan 8.150 nan 0.000 0.445 33 P HA -0.162 nan 4.420 nan 0.000 0.215 33 P C 1.774 179.038 177.300 -0.061 0.000 1.157 33 P CA 2.148 65.225 63.100 -0.039 0.000 0.874 33 P CB -0.103 31.576 31.700 -0.034 0.000 0.790 34 A N -1.196 121.575 122.820 -0.082 0.000 1.929 34 A HA -0.125 4.100 4.320 -0.158 0.000 0.216 34 A C 2.187 179.693 177.584 -0.130 0.000 1.176 34 A CA 1.152 53.106 52.037 -0.139 0.000 0.628 34 A CB -1.541 17.340 19.000 -0.199 0.000 0.816 34 A HN 0.089 nan 8.150 nan 0.000 0.444 35 I N 0.134 120.653 120.570 -0.086 0.000 2.163 35 I HA -0.255 3.821 4.170 -0.158 0.000 0.243 35 I C 1.694 177.776 176.117 -0.057 0.000 1.085 35 I CA 1.633 62.895 61.300 -0.063 0.000 1.347 35 I CB -0.389 37.590 38.000 -0.035 0.000 1.044 35 I HN 0.234 nan 8.210 nan 0.000 0.408 36 D N 0.829 121.200 120.400 -0.049 0.000 2.224 36 D HA -0.063 4.482 4.640 -0.158 0.000 0.205 36 D C 2.185 178.458 176.300 -0.045 0.000 0.965 36 D CA 1.273 55.250 54.000 -0.039 0.000 0.852 36 D CB -0.114 40.668 40.800 -0.030 0.000 0.947 36 D HN 0.340 nan 8.370 nan 0.000 0.494 37 A N 0.856 123.641 122.820 -0.058 0.000 1.968 37 A HA -0.111 4.114 4.320 -0.158 0.000 0.217 37 A C 2.301 179.847 177.584 -0.064 0.000 1.169 37 A CA 1.774 53.776 52.037 -0.057 0.000 0.638 37 A CB -0.414 18.547 19.000 -0.065 0.000 0.812 37 A HN 0.296 nan 8.150 nan 0.000 0.446 38 S N -0.446 115.202 115.700 -0.087 0.000 2.406 38 S HA -0.070 4.305 4.470 -0.158 0.000 0.228 38 S C 1.697 176.263 174.600 -0.056 0.000 1.020 38 S CA 1.132 59.281 58.200 -0.085 0.000 0.965 38 S CB -0.741 62.388 63.200 -0.119 0.000 0.798 38 S HN 0.207 nan 8.310 nan 0.000 0.488 39 V N 2.663 122.548 119.914 -0.048 0.000 2.343 39 V HA -0.132 3.893 4.120 -0.158 0.000 0.247 39 V C 3.131 179.207 176.094 -0.030 0.000 1.051 39 V CA 1.750 64.028 62.300 -0.035 0.000 1.036 39 V CB -1.477 30.328 31.823 -0.030 0.000 0.654 39 V HN 0.669 nan 8.190 nan 0.000 0.451 40 A N -1.250 121.552 122.820 -0.030 0.000 2.015 40 A HA -0.262 3.964 4.320 -0.158 0.000 0.219 40 A C 2.385 179.958 177.584 -0.019 0.000 1.163 40 A CA 1.820 53.843 52.037 -0.022 0.000 0.646 40 A CB -0.996 17.991 19.000 -0.021 0.000 0.806 40 A HN 0.633 nan 8.150 nan 0.000 0.448 41 C N -1.109 118.178 119.300 -0.022 0.000 2.453 41 C HA -0.046 4.319 4.460 -0.158 0.000 0.277 41 C C 2.638 177.620 174.990 -0.014 0.000 1.262 41 C CA 1.320 60.330 59.018 -0.013 0.000 1.718 41 C CB -1.321 26.412 27.740 -0.013 0.000 2.031 41 C HN 0.412 nan 8.230 nan 0.000 0.480 42 V N 0.941 120.842 119.914 -0.022 0.000 2.332 42 V HA -0.233 3.792 4.120 -0.158 0.000 0.248 42 V C 2.475 178.555 176.094 -0.023 0.000 1.055 42 V CA 2.514 64.799 62.300 -0.024 0.000 1.038 42 V CB -0.868 30.936 31.823 -0.032 0.000 0.651 42 V HN 0.609 nan 8.190 nan 0.000 0.450 43 E N -0.544 119.643 120.200 -0.021 0.000 2.153 43 E HA -0.292 3.963 4.350 -0.158 0.000 0.194 43 E C 2.278 178.870 176.600 -0.015 0.000 0.988 43 E CA 1.380 57.769 56.400 -0.018 0.000 0.811 43 E CB -0.073 29.617 29.700 -0.017 0.000 0.746 43 E HN 0.673 nan 8.360 nan 0.000 0.466 44 Q N 0.588 120.381 119.800 -0.012 0.000 2.096 44 Q HA -0.115 4.130 4.340 -0.158 0.000 0.197 44 Q C 2.161 178.157 176.000 -0.007 0.000 0.964 44 Q CA 0.726 56.525 55.803 -0.007 0.000 0.838 44 Q CB 0.077 28.813 28.738 -0.004 0.000 0.906 44 Q HN 0.266 nan 8.270 nan 0.000 0.444 45 I N 0.658 121.223 120.570 -0.007 0.000 2.163 45 I HA -0.337 3.739 4.170 -0.158 0.000 0.243 45 I C 2.172 178.281 176.117 -0.015 0.000 1.085 45 I CA 1.235 62.531 61.300 -0.007 0.000 1.347 45 I CB -0.213 37.783 38.000 -0.007 0.000 1.044 45 I HN 0.286 nan 8.210 nan 0.000 0.408 46 I N 0.526 121.084 120.570 -0.021 0.000 2.163 46 I HA -0.277 3.798 4.170 -0.158 0.000 0.240 46 I C 2.803 178.908 176.117 -0.020 0.000 1.081 46 I CA 1.317 62.601 61.300 -0.027 0.000 1.353 46 I CB -0.534 37.447 38.000 -0.033 0.000 1.054 46 I HN 0.173 nan 8.210 nan 0.000 0.407 47 A N 0.225 123.036 122.820 -0.015 0.000 1.958 47 A HA -0.267 3.958 4.320 -0.158 0.000 0.221 47 A C 2.070 179.649 177.584 -0.008 0.000 1.178 47 A CA 2.010 54.041 52.037 -0.010 0.000 0.642 47 A CB -0.628 18.367 19.000 -0.007 0.000 0.816 47 A HN 0.538 nan 8.150 nan 0.000 0.453 48 E N -0.739 119.456 120.200 -0.008 0.000 2.479 48 E HA 0.046 4.301 4.350 -0.158 0.000 0.193 48 E C -0.639 175.957 176.600 -0.006 0.000 1.049 48 E CA 0.085 56.483 56.400 -0.005 0.000 0.870 48 E CB 0.145 29.844 29.700 -0.002 0.000 0.944 48 E HN 0.440 nan 8.360 nan 0.000 0.492 49 D N 1.473 121.867 120.400 -0.011 0.000 2.689 49 D HA -0.186 4.359 4.640 -0.158 0.000 0.237 49 D C -0.266 176.028 176.300 -0.011 0.000 1.148 49 D CA 0.979 54.970 54.000 -0.014 0.000 0.656 49 D CB -0.873 39.921 40.800 -0.011 0.000 1.050 49 D HN 0.244 nan 8.370 nan 0.000 0.426 50 R N -0.245 120.249 120.500 -0.010 0.000 2.532 50 R HA 0.547 4.792 4.340 -0.158 0.000 0.272 50 R C 0.833 177.128 176.300 -0.008 0.000 1.032 50 R CA -0.402 55.695 56.100 -0.004 0.000 1.089 50 R CB 1.165 31.466 30.300 0.002 0.000 1.098 50 R HN 0.135 nan 8.270 nan 0.000 0.526 51 T N -1.309 113.245 114.554 -0.002 0.000 2.824 51 T HA 0.722 4.978 4.350 -0.158 0.000 0.280 51 T C -0.834 173.874 174.700 0.013 0.000 0.995 51 T CA -0.707 61.390 62.100 -0.005 0.000 1.009 51 T CB 1.627 70.492 68.868 -0.005 0.000 0.955 51 T HN 0.602 nan 8.240 nan 0.000 0.452 52 A N 3.697 126.520 122.820 0.005 0.000 2.414 52 A HA 0.535 4.761 4.320 -0.158 0.000 0.286 52 A C -0.853 176.745 177.584 0.025 0.000 1.073 52 A CA -0.898 51.159 52.037 0.033 0.000 0.727 52 A CB 0.606 19.618 19.000 0.021 0.000 1.215 52 A HN 1.043 nan 8.150 nan 0.000 0.430 53 Y N 2.496 122.775 120.300 -0.035 0.000 2.810 53 Y HA 0.291 4.746 4.550 -0.158 0.000 0.332 53 Y C 1.377 177.246 175.900 -0.051 0.000 1.243 53 Y CA 1.841 59.907 58.100 -0.057 0.000 1.537 53 Y CB 0.443 38.898 38.460 -0.009 0.000 1.265 53 Y HN 1.934 nan 8.280 nan 0.000 0.572 54 G N 4.990 113.265 108.800 -0.875 0.000 2.184 54 G HA2 -0.288 3.578 3.960 -0.158 0.000 0.264 54 G HA3 -0.288 3.578 3.960 -0.158 0.000 0.264 54 G C 0.467 175.188 174.900 -0.299 0.000 0.975 54 G CA 0.512 45.201 45.100 -0.685 0.000 0.642 54 G HN 0.585 nan 8.290 nan 0.000 0.536 55 I N 0.501 120.935 120.570 -0.226 0.000 3.393 55 I HA 0.174 4.249 4.170 -0.158 0.000 0.250 55 I C 1.618 177.647 176.117 -0.145 0.000 1.122 55 I CA 1.769 62.987 61.300 -0.135 0.000 1.484 55 I CB -0.852 37.102 38.000 -0.075 0.000 1.468 55 I HN 0.375 nan 8.210 nan 0.000 0.461 56 N N 0.943 119.556 118.700 -0.145 0.000 2.241 56 N HA 0.020 4.665 4.740 -0.158 0.000 0.238 56 N C 0.204 175.617 175.510 -0.160 0.000 1.244 56 N CA -0.100 52.870 53.050 -0.135 0.000 0.880 56 N CB -0.263 38.168 38.487 -0.094 0.000 1.179 56 N HN 0.289 nan 8.380 nan 0.000 0.513 57 T N -3.520 110.898 114.554 -0.227 0.000 2.862 57 T HA 0.755 5.010 4.350 -0.158 0.000 0.276 57 T C 0.893 175.371 174.700 -0.369 0.000 0.974 57 T CA -0.341 61.615 62.100 -0.240 0.000 0.966 57 T CB 1.467 70.216 68.868 -0.198 0.000 1.072 57 T HN 0.134 nan 8.240 nan 0.000 0.538 58 G N -0.589 108.035 108.800 -0.292 0.000 2.509 58 G HA2 0.583 4.448 3.960 -0.158 0.000 0.269 58 G HA3 0.583 4.448 3.960 -0.158 0.000 0.269 58 G C -1.106 173.474 174.900 -0.534 0.000 1.416 58 G CA -0.951 43.957 45.100 -0.321 0.000 1.052 58 G HN 0.582 nan 8.290 nan 0.000 0.542 59 F N -1.803 118.178 119.950 0.052 0.000 2.594 59 F HA 0.579 5.012 4.527 -0.157 0.000 0.335 59 F C 1.388 177.245 175.800 0.095 0.000 1.058 59 F CA 0.379 58.444 58.000 0.108 0.000 0.981 59 F CB 1.484 40.536 39.000 0.087 0.000 1.289 59 F HN 0.901 nan 8.300 nan 0.000 0.490 60 G N 1.276 110.260 108.800 0.307 0.000 2.805 60 G HA2 -0.364 3.501 3.960 -0.158 0.000 0.360 60 G HA3 -0.364 3.501 3.960 -0.158 0.000 0.360 60 G C 1.359 176.326 174.900 0.111 0.000 1.164 60 G CA 0.966 46.170 45.100 0.172 0.000 0.954 60 G HN 0.623 nan 8.290 nan 0.000 0.597 61 L N -0.823 120.455 121.223 0.091 0.000 2.013 61 L HA -0.094 4.151 4.340 -0.158 0.000 0.212 61 L C 2.661 179.561 176.870 0.051 0.000 1.073 61 L CA 1.737 56.614 54.840 0.060 0.000 0.753 61 L CB -0.484 41.606 42.059 0.052 0.000 0.890 61 L HN 0.395 nan 8.230 nan 0.000 0.432 62 L N -1.038 120.218 121.223 0.055 0.000 2.667 62 L HA 0.181 4.426 4.340 -0.158 0.000 0.232 62 L C 2.246 179.121 176.870 0.009 0.000 1.138 62 L CA 0.538 55.391 54.840 0.020 0.000 0.921 62 L CB -0.943 41.117 42.059 0.002 0.000 1.180 62 L HN 0.026 nan 8.230 nan 0.000 0.487 63 A N -1.425 121.434 122.820 0.066 0.000 2.139 63 A HA -0.149 4.076 4.320 -0.158 0.000 0.221 63 A C 2.225 179.881 177.584 0.120 0.000 1.159 63 A CA 1.824 53.941 52.037 0.134 0.000 0.662 63 A CB -0.192 18.925 19.000 0.195 0.000 0.796 63 A HN 0.306 nan 8.150 nan 0.000 0.463 64 S N -1.127 114.605 115.700 0.054 0.000 2.754 64 S HA 0.248 4.623 4.470 -0.158 0.000 0.247 64 S C -0.174 174.433 174.600 0.013 0.000 1.031 64 S CA -0.158 58.065 58.200 0.038 0.000 1.014 64 S CB 0.008 63.224 63.200 0.026 0.000 0.918 64 S HN 0.384 nan 8.310 nan 0.000 0.519 65 T N 2.390 116.941 114.554 -0.004 0.000 2.792 65 T HA 0.320 4.575 4.350 -0.158 0.000 0.280 65 T C -0.234 174.439 174.700 -0.044 0.000 0.990 65 T CA -0.599 61.490 62.100 -0.019 0.000 0.960 65 T CB 1.246 70.106 68.868 -0.013 0.000 0.939 65 T HN 0.291 nan 8.240 nan 0.000 0.439 66 R N 5.102 125.577 120.500 -0.041 0.000 2.459 66 R HA 0.214 4.459 4.340 -0.158 0.000 0.301 66 R C 0.182 176.439 176.300 -0.072 0.000 1.286 66 R CA -0.225 55.839 56.100 -0.059 0.000 1.046 66 R CB -0.477 29.795 30.300 -0.046 0.000 1.071 66 R HN 0.678 nan 8.270 nan 0.000 0.512 67 I N 3.205 123.721 120.570 -0.091 0.000 2.932 67 I HA -0.078 3.998 4.170 -0.158 0.000 0.295 67 I C 0.370 176.406 176.117 -0.135 0.000 1.227 67 I CA 0.281 61.522 61.300 -0.098 0.000 1.429 67 I CB 0.579 38.515 38.000 -0.107 0.000 1.339 67 I HN 0.813 nan 8.210 nan 0.000 0.589 68 A N 5.027 127.748 122.820 -0.165 0.000 2.445 68 A HA 0.128 4.354 4.320 -0.158 0.000 0.242 68 A C 1.385 178.686 177.584 -0.471 0.000 1.075 68 A CA 0.488 52.322 52.037 -0.339 0.000 0.777 68 A CB 0.686 19.467 19.000 -0.364 0.000 1.013 68 A HN 0.982 nan 8.150 nan 0.000 0.493 69 S N 1.569 116.923 115.700 -0.576 0.000 2.399 69 S HA -0.314 4.061 4.470 -0.158 0.000 0.235 69 S C 1.729 176.192 174.600 -0.229 0.000 1.063 69 S CA 2.433 60.425 58.200 -0.348 0.000 1.070 69 S CB -0.911 62.163 63.200 -0.209 0.000 0.904 69 S HN 0.860 nan 8.310 nan 0.000 0.456 70 H N 2.315 121.376 119.070 -0.014 0.000 2.293 70 H HA -0.030 4.431 4.556 -0.158 0.000 0.300 70 H C 1.930 177.252 175.328 -0.011 0.000 1.082 70 H CA 1.657 57.699 56.048 -0.011 0.000 1.308 70 H CB -1.272 28.485 29.762 -0.009 0.000 1.375 70 H HN 0.646 nan 8.280 nan 0.000 0.495 71 D N 0.965 121.382 120.400 0.028 0.000 2.269 71 D HA -0.069 4.477 4.640 -0.158 0.000 0.208 71 D C 2.229 178.516 176.300 -0.022 0.000 0.963 71 D CA 0.133 54.140 54.000 0.012 0.000 0.864 71 D CB -0.263 40.540 40.800 0.005 0.000 0.936 71 D HN 0.166 nan 8.370 nan 0.000 0.505 72 L N 1.717 122.902 121.223 -0.064 0.000 2.017 72 L HA -0.177 4.068 4.340 -0.158 0.000 0.208 72 L C 2.395 179.241 176.870 -0.039 0.000 1.073 72 L CA 1.866 56.665 54.840 -0.069 0.000 0.745 72 L CB -0.668 41.332 42.059 -0.099 0.000 0.894 72 L HN 0.056 nan 8.230 nan 0.000 0.432 73 E N -1.269 118.918 120.200 -0.023 0.000 2.107 73 E HA -0.217 4.038 4.350 -0.158 0.000 0.191 73 E C 1.803 178.402 176.600 -0.002 0.000 0.982 73 E CA 1.601 57.996 56.400 -0.009 0.000 0.809 73 E CB -0.550 29.153 29.700 0.005 0.000 0.756 73 E HN 0.644 nan 8.360 nan 0.000 0.459 74 N N 0.274 118.979 118.700 0.009 0.000 2.244 74 N HA -0.117 4.528 4.740 -0.158 0.000 0.183 74 N C 1.761 177.275 175.510 0.006 0.000 1.016 74 N CA 0.811 53.867 53.050 0.010 0.000 0.866 74 N CB -0.120 38.380 38.487 0.021 0.000 0.980 74 N HN 0.134 nan 8.380 nan 0.000 0.430 75 L N 1.363 122.590 121.223 0.007 0.000 2.127 75 L HA -0.190 4.055 4.340 -0.158 0.000 0.211 75 L C 1.917 178.792 176.870 0.007 0.000 1.089 75 L CA 1.640 56.492 54.840 0.020 0.000 0.757 75 L CB -0.396 41.676 42.059 0.022 0.000 0.899 75 L HN 0.165 nan 8.230 nan 0.000 0.434 76 Q N -0.342 119.452 119.800 -0.009 0.000 2.119 76 Q HA -0.215 4.030 4.340 -0.158 0.000 0.201 76 Q C 2.366 178.343 176.000 -0.039 0.000 0.972 76 Q CA 1.759 57.547 55.803 -0.026 0.000 0.847 76 Q CB -0.526 28.197 28.738 -0.026 0.000 0.903 76 Q HN 0.612 nan 8.270 nan 0.000 0.433 77 R N 0.551 121.036 120.500 -0.025 0.000 2.075 77 R HA -0.092 4.153 4.340 -0.158 0.000 0.232 77 R C 2.449 178.730 176.300 -0.033 0.000 1.126 77 R CA 1.530 57.614 56.100 -0.027 0.000 0.963 77 R CB -0.210 30.081 30.300 -0.015 0.000 0.858 77 R HN 0.200 nan 8.270 nan 0.000 0.435 78 S N 0.486 116.173 115.700 -0.021 0.000 2.370 78 S HA -0.128 4.247 4.470 -0.158 0.000 0.226 78 S C 2.026 176.603 174.600 -0.040 0.000 1.033 78 S CA 1.240 59.432 58.200 -0.013 0.000 1.011 78 S CB -0.258 62.947 63.200 0.009 0.000 0.852 78 S HN 0.403 nan 8.310 nan 0.000 0.457 79 L N 0.876 122.040 121.223 -0.098 0.000 2.012 79 L HA -0.085 4.160 4.340 -0.158 0.000 0.210 79 L C 2.644 179.343 176.870 -0.284 0.000 1.073 79 L CA 1.389 56.054 54.840 -0.291 0.000 0.748 79 L CB -0.664 41.176 42.059 -0.365 0.000 0.891 79 L HN 0.248 nan 8.230 nan 0.000 0.431 80 V N -0.027 119.789 119.914 -0.162 0.000 2.295 80 V HA -0.282 3.743 4.120 -0.158 0.000 0.246 80 V C 2.370 178.424 176.094 -0.066 0.000 1.049 80 V CA 1.645 63.880 62.300 -0.108 0.000 1.024 80 V CB -0.402 31.378 31.823 -0.073 0.000 0.648 80 V HN 0.327 nan 8.190 nan 0.000 0.447 81 L N 0.853 122.045 121.223 -0.052 0.000 2.017 81 L HA -0.166 4.080 4.340 -0.158 0.000 0.208 81 L C 2.746 179.606 176.870 -0.018 0.000 1.073 81 L CA 2.023 56.837 54.840 -0.044 0.000 0.745 81 L CB -0.849 41.193 42.059 -0.029 0.000 0.894 81 L HN 0.552 nan 8.230 nan 0.000 0.432 82 S N -1.611 114.110 115.700 0.035 0.000 2.423 82 S HA -0.186 4.189 4.470 -0.158 0.000 0.231 82 S C 1.728 176.403 174.600 0.124 0.000 1.014 82 S CA 0.937 59.186 58.200 0.081 0.000 0.965 82 S CB -0.511 62.763 63.200 0.124 0.000 0.785 82 S HN 0.448 nan 8.310 nan 0.000 0.495 83 H N 1.645 120.661 119.070 -0.089 0.000 2.551 83 H HA 0.533 4.995 4.556 -0.157 0.000 0.266 83 H C 1.086 176.361 175.328 -0.090 0.000 0.964 83 H CA 0.025 56.022 56.048 -0.085 0.000 1.180 83 H CB -0.268 29.439 29.762 -0.091 0.000 1.408 83 H HN 0.550 nan 8.280 nan 0.000 0.563 84 A N 0.914 123.695 122.820 -0.064 0.000 2.990 84 A HA 0.551 4.776 4.320 -0.158 0.000 0.282 84 A C 0.783 178.281 177.584 -0.144 0.000 1.688 84 A CA 0.368 52.184 52.037 -0.370 0.000 1.391 84 A CB -0.860 17.733 19.000 -0.679 0.000 1.112 84 A HN 0.362 nan 8.150 nan 0.000 0.588 85 A N 1.464 124.344 122.820 0.100 0.000 2.643 85 A HA 0.585 4.811 4.320 -0.158 0.000 0.295 85 A C 0.886 178.581 177.584 0.185 0.000 1.065 85 A CA 0.301 52.413 52.037 0.124 0.000 0.986 85 A CB -0.282 18.728 19.000 0.017 0.000 1.212 85 A HN 0.958 nan 8.150 nan 0.000 0.516 86 G N -0.273 108.757 108.800 0.384 0.000 2.562 86 G HA2 0.567 4.433 3.960 -0.158 0.000 0.275 86 G HA3 0.567 4.433 3.960 -0.158 0.000 0.275 86 G C -0.337 174.590 174.900 0.044 0.000 1.196 86 G CA -0.325 44.846 45.100 0.118 0.000 0.908 86 G HN 0.444 nan 8.290 nan 0.000 0.524 87 I N -1.143 119.427 120.570 0.000 0.000 3.181 87 I HA 0.638 4.713 4.170 -0.158 0.000 0.311 87 I C 0.301 176.424 176.117 0.010 0.000 1.287 87 I CA 0.495 61.803 61.300 0.013 0.000 0.958 87 I CB 1.874 39.888 38.000 0.024 0.000 1.294 87 I HN 1.383 nan 8.210 nan 0.000 0.467 88 G N 2.698 111.513 108.800 0.025 0.000 2.566 88 G HA2 0.240 4.105 3.960 -0.158 0.000 0.599 88 G HA3 0.240 4.105 3.960 -0.158 0.000 0.599 88 G C -0.572 174.360 174.900 0.054 0.000 1.292 88 G CA -0.242 44.879 45.100 0.034 0.000 0.922 88 G HN 1.367 nan 8.290 nan 0.000 0.514 89 A N 0.859 123.717 122.820 0.064 0.000 2.483 89 A HA 0.644 4.870 4.320 -0.158 0.000 0.238 89 A C -1.591 176.045 177.584 0.087 0.000 1.070 89 A CA 0.062 52.153 52.037 0.090 0.000 0.770 89 A CB -0.301 18.753 19.000 0.090 0.000 1.008 89 A HN 0.681 nan 8.150 nan 0.000 0.497 90 P HA 0.194 nan 4.420 nan 0.000 0.268 90 P C -0.388 176.956 177.300 0.073 0.000 1.205 90 P CA 0.001 63.160 63.100 0.098 0.000 0.771 90 P CB 0.327 32.265 31.700 0.397 0.000 0.858 91 L N 3.023 124.251 121.223 0.009 0.000 2.483 91 L HA 0.079 4.324 4.340 -0.158 0.000 0.276 91 L C 1.423 178.293 176.870 -0.001 0.000 1.213 91 L CA -0.074 54.771 54.840 0.009 0.000 0.843 91 L CB -0.035 42.039 42.059 0.025 0.000 1.107 91 L HN 0.511 nan 8.230 nan 0.000 0.487 92 D N 1.114 121.468 120.400 -0.076 0.000 2.361 92 D HA -0.058 4.487 4.640 -0.158 0.000 0.239 92 D C 0.054 176.246 176.300 -0.179 0.000 1.200 92 D CA -0.554 53.377 54.000 -0.114 0.000 0.915 92 D CB 1.125 41.829 40.800 -0.160 0.000 1.170 92 D HN 0.440 nan 8.370 nan 0.000 0.444 93 D N 0.362 120.603 120.400 -0.264 0.000 2.149 93 D HA -0.153 4.392 4.640 -0.158 0.000 0.198 93 D C 1.365 177.310 176.300 -0.591 0.000 0.990 93 D CA 1.034 54.710 54.000 -0.539 0.000 0.839 93 D CB -0.180 40.231 40.800 -0.649 0.000 0.948 93 D HN 0.422 nan 8.370 nan 0.000 0.460 94 D N 0.169 120.325 120.400 -0.407 0.000 2.104 94 D HA -0.139 4.406 4.640 -0.158 0.000 0.194 94 D C 2.133 178.303 176.300 -0.217 0.000 0.994 94 D CA 0.450 54.240 54.000 -0.349 0.000 0.830 94 D CB -0.290 40.261 40.800 -0.415 0.000 0.959 94 D HN 0.136 nan 8.370 nan 0.000 0.452 95 L N 0.460 121.581 121.223 -0.170 0.000 2.072 95 L HA -0.092 4.153 4.340 -0.158 0.000 0.205 95 L C 2.340 179.217 176.870 0.012 0.000 1.079 95 L CA 1.003 55.824 54.840 -0.032 0.000 0.752 95 L CB -0.412 41.607 42.059 -0.067 0.000 0.906 95 L HN -0.126 nan 8.230 nan 0.000 0.436 96 V N -0.209 119.679 119.914 -0.043 0.000 2.255 96 V HA -0.344 3.681 4.120 -0.158 0.000 0.247 96 V C 2.737 178.870 176.094 0.065 0.000 1.051 96 V CA 2.159 64.478 62.300 0.032 0.000 1.018 96 V CB -0.703 31.151 31.823 0.051 0.000 0.641 96 V HN 0.497 nan 8.190 nan 0.000 0.445 97 R N -0.429 120.043 120.500 -0.047 0.000 2.096 97 R HA -0.231 4.015 4.340 -0.158 0.000 0.240 97 R C 2.282 178.643 176.300 0.103 0.000 1.139 97 R CA 2.134 58.293 56.100 0.098 0.000 0.952 97 R CB -0.441 29.870 30.300 0.018 0.000 0.854 97 R HN 0.435 nan 8.270 nan 0.000 0.436 98 L N 1.014 122.284 121.223 0.079 0.000 2.046 98 L HA -0.123 4.122 4.340 -0.158 0.000 0.208 98 L C 2.034 178.971 176.870 0.111 0.000 1.077 98 L CA 1.673 56.584 54.840 0.119 0.000 0.747 98 L CB -0.379 41.782 42.059 0.170 0.000 0.896 98 L HN 0.270 nan 8.230 nan 0.000 0.432 99 I N -0.807 119.829 120.570 0.110 0.000 2.226 99 I HA -0.359 3.716 4.170 -0.158 0.000 0.245 99 I C 2.501 178.675 176.117 0.094 0.000 1.100 99 I CA 1.759 63.117 61.300 0.098 0.000 1.374 99 I CB -0.330 37.732 38.000 0.103 0.000 1.057 99 I HN 0.325 nan 8.210 nan 0.000 0.413 100 M N -0.282 119.385 119.600 0.111 0.000 2.080 100 M HA -0.169 4.216 4.480 -0.158 0.000 0.260 100 M C 2.385 178.740 176.300 0.091 0.000 1.068 100 M CA 1.600 56.965 55.300 0.107 0.000 1.109 100 M CB -1.016 31.665 32.600 0.135 0.000 1.342 100 M HN 0.081 nan 8.290 nan 0.000 0.405 101 V N 1.355 121.327 119.914 0.096 0.000 2.427 101 V HA -0.186 3.839 4.120 -0.158 0.000 0.248 101 V C 2.499 178.637 176.094 0.072 0.000 1.051 101 V CA 1.403 63.752 62.300 0.082 0.000 1.048 101 V CB -0.669 31.206 31.823 0.086 0.000 0.666 101 V HN 0.449 nan 8.190 nan 0.000 0.456 102 L N -0.055 121.212 121.223 0.074 0.000 2.083 102 L HA -0.187 4.058 4.340 -0.158 0.000 0.209 102 L C 2.593 179.497 176.870 0.058 0.000 1.083 102 L CA 1.601 56.478 54.840 0.063 0.000 0.752 102 L CB -0.622 41.472 42.059 0.059 0.000 0.899 102 L HN 0.288 nan 8.230 nan 0.000 0.433 103 K N 1.118 121.554 120.400 0.060 0.000 2.057 103 K HA -0.122 4.103 4.320 -0.158 0.000 0.206 103 K C 1.843 178.475 176.600 0.053 0.000 1.050 103 K CA 1.474 57.794 56.287 0.055 0.000 0.935 103 K CB -0.363 32.170 32.500 0.055 0.000 0.715 103 K HN 0.154 nan 8.250 nan 0.000 0.439 104 I N 0.979 121.581 120.570 0.054 0.000 2.127 104 I HA -0.338 3.737 4.170 -0.158 0.000 0.241 104 I C 2.195 178.341 176.117 0.049 0.000 1.075 104 I CA 1.637 62.965 61.300 0.048 0.000 1.334 104 I CB -0.517 37.512 38.000 0.048 0.000 1.040 104 I HN 0.324 nan 8.210 nan 0.000 0.405 105 N N 0.621 119.353 118.700 0.053 0.000 2.036 105 N HA -0.192 4.453 4.740 -0.158 0.000 0.195 105 N C 1.893 177.439 175.510 0.060 0.000 1.037 105 N CA 2.208 55.290 53.050 0.054 0.000 0.855 105 N CB -0.149 38.370 38.487 0.055 0.000 1.033 105 N HN 0.189 nan 8.380 nan 0.000 0.423 106 S N 0.067 115.803 115.700 0.060 0.000 2.356 106 S HA -0.024 4.351 4.470 -0.158 0.000 0.223 106 S C 1.997 176.645 174.600 0.079 0.000 1.032 106 S CA 0.902 59.142 58.200 0.066 0.000 1.005 106 S CB -0.362 62.871 63.200 0.056 0.000 0.867 106 S HN 0.319 nan 8.310 nan 0.000 0.449 107 L N 1.136 122.397 121.223 0.064 0.000 2.141 107 L HA -0.044 4.202 4.340 -0.158 0.000 0.209 107 L C 2.183 179.085 176.870 0.054 0.000 1.094 107 L CA 0.860 55.734 54.840 0.057 0.000 0.763 107 L CB -0.502 41.581 42.059 0.040 0.000 0.908 107 L HN 0.240 nan 8.230 nan 0.000 0.437 108 S N -0.638 115.093 115.700 0.051 0.000 2.603 108 S HA -0.010 4.365 4.470 -0.158 0.000 0.229 108 S C 1.775 176.403 174.600 0.046 0.000 0.972 108 S CA 0.401 58.624 58.200 0.038 0.000 0.935 108 S CB -0.163 63.058 63.200 0.035 0.000 0.769 108 S HN 0.349 nan 8.310 nan 0.000 0.536 109 R N 0.571 121.127 120.500 0.093 0.000 2.280 109 R HA 0.059 4.305 4.340 -0.158 0.000 0.207 109 R C 1.532 177.854 176.300 0.038 0.000 1.043 109 R CA 0.560 56.744 56.100 0.141 0.000 1.006 109 R CB -0.207 30.270 30.300 0.294 0.000 0.885 109 R HN 0.428 nan 8.270 nan 0.000 0.467 110 G N 0.229 109.021 108.800 -0.014 0.000 2.137 110 G HA2 -0.262 3.603 3.960 -0.158 0.000 0.237 110 G HA3 -0.262 3.603 3.960 -0.158 0.000 0.237 110 G C 0.280 175.005 174.900 -0.292 0.000 1.002 110 G CA -0.138 44.868 45.100 -0.156 0.000 0.702 110 G HN 0.365 nan 8.290 nan 0.000 0.515 111 F N 0.632 120.535 119.950 -0.079 0.000 2.664 111 F HA 0.326 4.759 4.527 -0.157 0.000 0.303 111 F C 1.958 177.645 175.800 -0.189 0.000 1.092 111 F CA 0.798 58.691 58.000 -0.179 0.000 1.305 111 F CB 0.972 39.856 39.000 -0.194 0.000 1.054 111 F HN 0.188 nan 8.300 nan 0.000 0.565 112 S N -0.797 114.921 115.700 0.029 0.000 2.512 112 S HA 0.265 4.640 4.470 -0.158 0.000 0.216 112 S C 1.734 176.321 174.600 -0.022 0.000 1.006 112 S CA 0.490 58.694 58.200 0.007 0.000 0.915 112 S CB 0.423 63.643 63.200 0.032 0.000 0.824 112 S HN 0.456 nan 8.310 nan 0.000 0.497 113 G N 1.912 110.689 108.800 -0.039 0.000 2.176 113 G HA2 -0.223 3.642 3.960 -0.158 0.000 0.252 113 G HA3 -0.223 3.642 3.960 -0.158 0.000 0.252 113 G C -0.071 174.812 174.900 -0.028 0.000 1.024 113 G CA 0.002 45.078 45.100 -0.040 0.000 0.755 113 G HN 0.452 nan 8.290 nan 0.000 0.507 114 I N 0.534 121.092 120.570 -0.020 0.000 2.412 114 I HA 0.478 4.553 4.170 -0.158 0.000 0.296 114 I C 0.876 176.985 176.117 -0.014 0.000 0.987 114 I CA -1.384 59.908 61.300 -0.014 0.000 1.180 114 I CB 1.053 39.051 38.000 -0.003 0.000 1.340 114 I HN 0.194 nan 8.210 nan 0.000 0.455 115 R N 4.888 125.380 120.500 -0.013 0.000 2.623 115 R HA 0.006 4.251 4.340 -0.158 0.000 0.271 115 R C 1.132 177.427 176.300 -0.009 0.000 1.043 115 R CA 0.044 56.136 56.100 -0.013 0.000 1.083 115 R CB 0.620 30.913 30.300 -0.012 0.000 0.974 115 R HN 0.535 nan 8.270 nan 0.000 0.436 116 R N 2.812 123.306 120.500 -0.011 0.000 2.105 116 R HA -0.209 4.036 4.340 -0.158 0.000 0.239 116 R C 1.559 177.856 176.300 -0.004 0.000 1.135 116 R CA 2.129 58.224 56.100 -0.007 0.000 0.967 116 R CB 0.067 30.361 30.300 -0.009 0.000 0.861 116 R HN 0.589 nan 8.270 nan 0.000 0.442 117 K N -0.857 119.540 120.400 -0.006 0.000 2.209 117 K HA -0.080 4.145 4.320 -0.158 0.000 0.204 117 K C 1.636 178.235 176.600 -0.003 0.000 1.048 117 K CA 1.536 57.821 56.287 -0.005 0.000 0.940 117 K CB -0.063 32.433 32.500 -0.006 0.000 0.729 117 K HN 0.045 nan 8.250 nan 0.000 0.451 118 V N 1.419 121.332 119.914 -0.002 0.000 2.535 118 V HA -0.156 3.870 4.120 -0.158 0.000 0.246 118 V C 2.216 178.314 176.094 0.007 0.000 1.045 118 V CA 0.864 63.165 62.300 0.001 0.000 1.058 118 V CB -0.348 31.475 31.823 0.001 0.000 0.689 118 V HN 0.199 nan 8.190 nan 0.000 0.461 119 I N 0.669 121.243 120.570 0.008 0.000 2.163 119 I HA -0.223 3.852 4.170 -0.158 0.000 0.243 119 I C 2.210 178.334 176.117 0.012 0.000 1.085 119 I CA 1.473 62.780 61.300 0.013 0.000 1.347 119 I CB -1.312 36.695 38.000 0.013 0.000 1.044 119 I HN 0.312 nan 8.210 nan 0.000 0.408 120 D N 0.614 121.017 120.400 0.006 0.000 2.219 120 D HA -0.071 4.474 4.640 -0.158 0.000 0.205 120 D C 2.247 178.548 176.300 0.002 0.000 0.970 120 D CA 1.286 55.288 54.000 0.004 0.000 0.851 120 D CB 0.040 40.840 40.800 0.000 0.000 0.943 120 D HN 0.333 nan 8.370 nan 0.000 0.488 121 A N 0.696 123.517 122.820 0.002 0.000 1.877 121 A HA -0.121 4.104 4.320 -0.158 0.000 0.216 121 A C 2.373 179.959 177.584 0.003 0.000 1.186 121 A CA 0.823 52.860 52.037 -0.001 0.000 0.620 121 A CB -0.771 18.229 19.000 -0.000 0.000 0.822 121 A HN 0.197 nan 8.150 nan 0.000 0.443 122 L N -0.586 120.645 121.223 0.014 0.000 2.046 122 L HA -0.188 4.057 4.340 -0.158 0.000 0.208 122 L C 2.477 179.359 176.870 0.021 0.000 1.077 122 L CA 1.294 56.148 54.840 0.024 0.000 0.747 122 L CB -0.472 41.609 42.059 0.036 0.000 0.896 122 L HN 0.383 nan 8.230 nan 0.000 0.432 123 I N -0.332 120.249 120.570 0.018 0.000 2.286 123 I HA -0.289 3.786 4.170 -0.158 0.000 0.248 123 I C 2.739 178.858 176.117 0.003 0.000 1.115 123 I CA 1.071 62.381 61.300 0.017 0.000 1.392 123 I CB -0.401 37.608 38.000 0.016 0.000 1.065 123 I HN 0.214 nan 8.210 nan 0.000 0.418 124 A N 0.863 123.679 122.820 -0.007 0.000 1.933 124 A HA -0.155 4.070 4.320 -0.158 0.000 0.218 124 A C 2.290 179.849 177.584 -0.042 0.000 1.175 124 A CA 1.311 53.334 52.037 -0.023 0.000 0.628 124 A CB -0.728 18.257 19.000 -0.025 0.000 0.814 124 A HN 0.366 nan 8.150 nan 0.000 0.444 125 L N -0.618 120.581 121.223 -0.039 0.000 1.994 125 L HA -0.189 4.056 4.340 -0.158 0.000 0.208 125 L C 2.578 179.385 176.870 -0.105 0.000 1.071 125 L CA 1.389 56.186 54.840 -0.071 0.000 0.745 125 L CB -0.749 41.290 42.059 -0.034 0.000 0.892 125 L HN 0.253 nan 8.230 nan 0.000 0.431 126 V N 0.257 120.151 119.914 -0.034 0.000 2.252 126 V HA -0.320 3.705 4.120 -0.158 0.000 0.249 126 V C 2.223 178.303 176.094 -0.024 0.000 1.056 126 V CA 2.122 64.421 62.300 -0.001 0.000 1.022 126 V CB -0.789 31.074 31.823 0.066 0.000 0.641 126 V HN 0.502 nan 8.190 nan 0.000 0.445 127 N N 0.557 119.247 118.700 -0.016 0.000 2.205 127 N HA -0.106 4.540 4.740 -0.158 0.000 0.186 127 N C 1.614 177.108 175.510 -0.027 0.000 1.015 127 N CA 1.590 54.634 53.050 -0.010 0.000 0.862 127 N CB -0.462 38.021 38.487 -0.007 0.000 0.986 127 N HN 0.540 nan 8.380 nan 0.000 0.429 128 A N 0.463 123.242 122.820 -0.068 0.000 2.238 128 A HA 0.034 4.259 4.320 -0.158 0.000 0.208 128 A C 0.236 177.782 177.584 -0.064 0.000 1.177 128 A CA 0.061 52.053 52.037 -0.075 0.000 0.804 128 A CB -0.294 18.624 19.000 -0.137 0.000 0.823 128 A HN 0.337 nan 8.150 nan 0.000 0.482 129 E N -1.026 119.070 120.200 -0.173 0.000 2.320 129 E HA -0.142 4.114 4.350 -0.158 0.000 0.234 129 E C -0.866 175.391 176.600 -0.572 0.000 1.183 129 E CA 0.473 56.642 56.400 -0.386 0.000 0.713 129 E CB -2.021 27.668 29.700 -0.018 0.000 1.226 129 E HN 0.288 nan 8.360 nan 0.000 0.382 130 V N 1.708 121.258 119.914 -0.606 0.000 2.347 130 V HA 0.315 4.340 4.120 -0.158 0.000 0.280 130 V C -0.500 175.349 176.094 -0.408 0.000 1.021 130 V CA -0.419 61.666 62.300 -0.359 0.000 0.847 130 V CB 0.365 32.063 31.823 -0.209 0.000 0.990 130 V HN 0.166 nan 8.190 nan 0.000 0.444 131 Y N 5.779 126.151 120.300 0.120 0.000 2.338 131 Y HA 0.473 4.929 4.550 -0.157 0.000 0.328 131 Y C -2.278 173.740 175.900 0.197 0.000 0.965 131 Y CA -3.395 54.778 58.100 0.121 0.000 1.208 131 Y CB 1.383 39.892 38.460 0.081 0.000 1.132 131 Y HN 0.476 nan 8.280 nan 0.000 0.469 132 P HA -0.122 nan 4.420 nan 0.000 0.264 132 P C 0.008 177.546 177.300 0.396 0.000 1.179 132 P CA 0.419 63.711 63.100 0.319 0.000 0.763 132 P CB 0.392 32.228 31.700 0.227 0.000 0.806 133 H N 4.432 123.714 119.070 0.352 0.000 2.964 133 H HA 0.144 4.605 4.556 -0.158 0.000 0.328 133 H C -0.609 174.817 175.328 0.163 0.000 1.030 133 H CA 0.638 56.835 56.048 0.249 0.000 1.445 133 H CB 0.051 29.744 29.762 -0.115 0.000 1.449 133 H HN 0.285 nan 8.280 nan 0.000 0.581 134 I N 8.754 129.022 120.570 -0.503 0.000 2.500 134 I HA 0.200 4.275 4.170 -0.158 0.000 0.286 134 I C -2.509 173.271 176.117 -0.562 0.000 1.063 134 I CA -2.034 59.031 61.300 -0.391 0.000 1.062 134 I CB 2.481 40.449 38.000 -0.054 0.000 1.223 134 I HN 0.447 nan 8.210 nan 0.000 0.435 135 P HA 0.098 nan 4.420 nan 0.000 0.277 135 P C 0.497 177.743 177.300 -0.091 0.000 1.240 135 P CA -0.496 62.427 63.100 -0.295 0.000 0.798 135 P CB 1.839 33.391 31.700 -0.247 0.000 0.979 136 L N 1.773 123.000 121.223 0.007 0.000 2.093 136 L HA -0.007 4.238 4.340 -0.158 0.000 0.208 136 L C 0.795 177.749 176.870 0.140 0.000 1.085 136 L CA 1.942 56.848 54.840 0.110 0.000 0.755 136 L CB -0.537 41.570 42.059 0.080 0.000 0.904 136 L HN 0.313 nan 8.230 nan 0.000 0.435 137 K N -2.019 118.417 120.400 0.061 0.000 2.238 137 K HA 0.610 4.835 4.320 -0.158 0.000 0.239 137 K C 0.297 176.913 176.600 0.026 0.000 0.987 137 K CA -0.086 56.230 56.287 0.048 0.000 0.857 137 K CB 1.595 34.109 32.500 0.023 0.000 1.154 137 K HN 0.049 nan 8.250 nan 0.000 0.439 138 G N 0.161 108.970 108.800 0.015 0.000 2.797 138 G HA2 -0.221 3.645 3.960 -0.158 0.000 0.195 138 G HA3 -0.221 3.645 3.960 -0.158 0.000 0.195 138 G C 0.059 174.948 174.900 -0.018 0.000 1.026 138 G CA -0.099 45.002 45.100 0.003 0.000 0.759 138 G HN 0.537 nan 8.290 nan 0.000 0.475 139 S N 0.710 116.397 115.700 -0.022 0.000 2.565 139 S HA 0.448 4.824 4.470 -0.158 0.000 0.276 139 S C 1.499 176.057 174.600 -0.070 0.000 1.326 139 S CA 0.439 58.606 58.200 -0.055 0.000 1.045 139 S CB 1.464 64.615 63.200 -0.080 0.000 0.918 139 S HN 1.532 nan 8.310 nan 0.000 0.505 140 V N 2.168 122.031 119.914 -0.085 0.000 3.444 140 V HA 0.503 4.528 4.120 -0.158 0.000 0.308 140 V C 1.144 177.165 176.094 -0.121 0.000 1.371 140 V CA 0.104 62.347 62.300 -0.096 0.000 1.141 140 V CB -0.793 30.970 31.823 -0.101 0.000 1.037 140 V HN 1.380 nan 8.190 nan 0.000 0.433 141 G N -0.098 108.633 108.800 -0.114 0.000 2.314 141 G HA2 0.103 3.969 3.960 -0.158 0.000 0.292 141 G HA3 0.103 3.969 3.960 -0.158 0.000 0.292 141 G C 0.225 175.044 174.900 -0.135 0.000 1.059 141 G CA 0.576 45.610 45.100 -0.110 0.000 0.982 141 G HN 1.573 nan 8.290 nan 0.000 0.505 142 A N -0.902 121.852 122.820 -0.110 0.000 4.106 142 A HA 1.054 5.280 4.320 -0.158 0.000 0.175 142 A C 2.230 179.777 177.584 -0.062 0.000 0.668 142 A CA 1.333 53.338 52.037 -0.053 0.000 0.819 142 A CB -0.901 17.997 19.000 -0.170 0.000 1.738 142 A HN 1.999 nan 8.150 nan 0.000 0.848 143 S N -1.426 114.081 115.700 -0.322 0.000 2.498 143 S HA 0.129 4.504 4.470 -0.158 0.000 0.327 143 S C 2.468 176.881 174.600 -0.312 0.000 1.055 143 S CA 2.572 60.367 58.200 -0.675 0.000 1.107 143 S CB -1.526 61.171 63.200 -0.839 0.000 0.593 143 S HN 2.756 nan 8.310 nan 0.000 0.517 144 G N -0.042 108.735 108.800 -0.040 0.000 2.498 144 G HA2 -0.180 3.685 3.960 -0.158 0.000 0.251 144 G HA3 -0.180 3.685 3.960 -0.158 0.000 0.251 144 G C -0.464 174.418 174.900 -0.029 0.000 1.170 144 G CA 0.190 45.325 45.100 0.059 0.000 0.944 144 G HN 0.623 nan 8.290 nan 0.000 0.567 145 D N 1.855 122.242 120.400 -0.021 0.000 3.139 145 D HA 0.405 4.951 4.640 -0.158 0.000 0.268 145 D C 2.078 178.372 176.300 -0.011 0.000 1.322 145 D CA -0.173 53.801 54.000 -0.043 0.000 0.940 145 D CB 0.146 40.904 40.800 -0.070 0.000 1.050 145 D HN 0.389 nan 8.370 nan 0.000 0.503 146 L N 0.507 121.722 121.223 -0.014 0.000 1.989 146 L HA -0.231 4.015 4.340 -0.158 0.000 0.211 146 L C 2.499 179.409 176.870 0.067 0.000 1.071 146 L CA 1.564 56.422 54.840 0.030 0.000 0.749 146 L CB -0.402 41.663 42.059 0.009 0.000 0.890 146 L HN 0.180 nan 8.230 nan 0.000 0.431 147 A N 0.393 123.245 122.820 0.053 0.000 1.841 147 A HA -0.081 4.145 4.320 -0.158 0.000 0.214 147 A C 0.040 177.766 177.584 0.236 0.000 1.195 147 A CA 1.641 53.762 52.037 0.139 0.000 0.611 147 A CB -1.878 17.194 19.000 0.119 0.000 0.835 147 A HN 0.306 nan 8.150 nan 0.000 0.443 148 P HA -0.116 nan 4.420 nan 0.000 0.217 148 P C 1.521 178.905 177.300 0.139 0.000 1.150 148 P CA 0.944 64.123 63.100 0.132 0.000 0.832 148 P CB -0.209 31.522 31.700 0.051 0.000 0.787 149 L N -0.764 120.513 121.223 0.091 0.000 2.141 149 L HA -0.102 4.143 4.340 -0.158 0.000 0.209 149 L C 2.734 179.652 176.870 0.081 0.000 1.094 149 L CA 1.373 56.259 54.840 0.077 0.000 0.763 149 L CB -1.069 41.019 42.059 0.048 0.000 0.908 149 L HN -0.048 nan 8.230 nan 0.000 0.437 150 A N -0.935 121.935 122.820 0.083 0.000 1.898 150 A HA -0.205 4.021 4.320 -0.158 0.000 0.216 150 A C 2.137 179.728 177.584 0.012 0.000 1.181 150 A CA 1.162 53.215 52.037 0.027 0.000 0.620 150 A CB -0.733 18.275 19.000 0.013 0.000 0.819 150 A HN 0.394 nan 8.150 nan 0.000 0.442 151 H N -1.104 118.002 119.070 0.061 0.000 2.352 151 H HA -0.157 4.304 4.556 -0.157 0.000 0.299 151 H C 2.157 177.536 175.328 0.086 0.000 1.097 151 H CA 1.933 58.029 56.048 0.081 0.000 1.311 151 H CB -0.299 29.515 29.762 0.088 0.000 1.377 151 H HN 0.561 nan 8.280 nan 0.000 0.504 152 M N 0.495 120.213 119.600 0.197 0.000 2.080 152 M HA -0.169 4.216 4.480 -0.158 0.000 0.260 152 M C 2.147 178.510 176.300 0.105 0.000 1.068 152 M CA 1.676 57.064 55.300 0.147 0.000 1.109 152 M CB 0.062 32.736 32.600 0.124 0.000 1.342 152 M HN 0.030 nan 8.290 nan 0.000 0.405 153 S N 1.108 116.852 115.700 0.072 0.000 2.447 153 S HA -0.050 4.325 4.470 -0.158 0.000 0.233 153 S C 1.733 176.350 174.600 0.029 0.000 1.006 153 S CA 0.865 59.089 58.200 0.040 0.000 0.957 153 S CB -0.443 62.767 63.200 0.017 0.000 0.773 153 S HN 0.498 nan 8.310 nan 0.000 0.507 154 L N 0.972 122.212 121.223 0.029 0.000 2.043 154 L HA -0.142 4.104 4.340 -0.158 0.000 0.212 154 L C 2.302 179.191 176.870 0.032 0.000 1.075 154 L CA 0.988 55.837 54.840 0.015 0.000 0.752 154 L CB -0.763 41.303 42.059 0.012 0.000 0.891 154 L HN 0.216 nan 8.230 nan 0.000 0.432 155 V N 0.036 119.985 119.914 0.059 0.000 2.407 155 V HA -0.286 3.739 4.120 -0.158 0.000 0.248 155 V C 2.394 178.508 176.094 0.033 0.000 1.055 155 V CA 1.570 63.905 62.300 0.057 0.000 1.049 155 V CB -0.380 31.494 31.823 0.085 0.000 0.662 155 V HN 0.366 nan 8.190 nan 0.000 0.455 156 L N -0.578 120.662 121.223 0.029 0.000 2.129 156 L HA -0.193 4.052 4.340 -0.158 0.000 0.212 156 L C 2.073 178.948 176.870 0.008 0.000 1.087 156 L CA 1.466 56.316 54.840 0.016 0.000 0.757 156 L CB -0.465 41.602 42.059 0.014 0.000 0.896 156 L HN 0.331 nan 8.230 nan 0.000 0.434 157 L N -0.637 120.590 121.223 0.007 0.000 2.591 157 L HA 0.188 4.433 4.340 -0.158 0.000 0.228 157 L C 1.377 178.249 176.870 0.002 0.000 1.133 157 L CA 0.479 55.319 54.840 0.001 0.000 0.880 157 L CB -0.417 41.639 42.059 -0.005 0.000 1.033 157 L HN 0.472 nan 8.230 nan 0.000 0.450 158 G N 0.060 108.864 108.800 0.007 0.000 2.136 158 G HA2 -0.189 3.676 3.960 -0.158 0.000 0.242 158 G HA3 -0.189 3.676 3.960 -0.158 0.000 0.242 158 G C 0.025 174.930 174.900 0.009 0.000 0.989 158 G CA -0.106 44.999 45.100 0.008 0.000 0.682 158 G HN 0.325 nan 8.290 nan 0.000 0.522 159 E N -0.565 119.641 120.200 0.011 0.000 2.339 159 E HA 0.719 4.974 4.350 -0.158 0.000 0.262 159 E C 0.932 177.545 176.600 0.021 0.000 0.934 159 E CA 0.322 56.726 56.400 0.007 0.000 0.802 159 E CB 1.216 30.912 29.700 -0.007 0.000 1.275 159 E HN 1.492 nan 8.360 nan 0.000 0.427 160 G N 1.082 109.888 108.800 0.011 0.000 2.553 160 G HA2 -0.232 3.633 3.960 -0.158 0.000 0.242 160 G HA3 -0.232 3.633 3.960 -0.158 0.000 0.242 160 G C -0.623 174.295 174.900 0.030 0.000 1.277 160 G CA 0.439 45.556 45.100 0.028 0.000 0.910 160 G HN 0.718 nan 8.290 nan 0.000 0.576 161 K N -1.525 118.917 120.400 0.070 0.000 2.548 161 K HA 0.868 5.093 4.320 -0.158 0.000 0.282 161 K C -0.662 176.109 176.600 0.286 0.000 1.006 161 K CA -0.474 55.883 56.287 0.117 0.000 0.892 161 K CB 1.639 34.137 32.500 -0.003 0.000 1.499 161 K HN 2.297 nan 8.250 nan 0.000 0.433 162 A N 0.900 123.976 122.820 0.428 0.000 2.549 162 A HA 0.650 4.875 4.320 -0.158 0.000 0.297 162 A C -1.577 176.319 177.584 0.521 0.000 1.061 162 A CA -0.850 51.482 52.037 0.491 0.000 0.690 162 A CB 1.913 21.067 19.000 0.257 0.000 1.287 162 A HN 0.711 nan 8.150 nan 0.000 0.402 163 R N 0.483 121.180 120.500 0.328 0.000 2.297 163 R HA 0.550 4.795 4.340 -0.158 0.000 0.308 163 R C -1.665 174.715 176.300 0.133 0.000 1.029 163 R CA -0.085 55.985 56.100 -0.051 0.000 0.929 163 R CB 0.618 30.696 30.300 -0.369 0.000 1.046 163 R HN 0.738 nan 8.270 nan 0.000 0.461 164 Y N 4.228 124.483 120.300 -0.076 0.000 2.386 164 Y HA 0.230 4.685 4.550 -0.158 0.000 0.334 164 Y C -0.903 174.960 175.900 -0.062 0.000 1.002 164 Y CA -1.303 56.763 58.100 -0.057 0.000 1.068 164 Y CB 1.313 39.747 38.460 -0.043 0.000 1.203 164 Y HN 0.664 nan 8.280 nan 0.000 0.443 165 K N 4.171 124.259 120.400 -0.521 0.000 3.071 165 K HA -0.204 4.021 4.320 -0.158 0.000 0.262 165 K C 0.856 177.306 176.600 -0.250 0.000 0.977 165 K CA 1.160 57.186 56.287 -0.435 0.000 0.721 165 K CB -2.076 30.073 32.500 -0.586 0.000 1.293 165 K HN 1.656 nan 8.250 nan 0.000 0.475 166 G N -0.307 108.367 108.800 -0.210 0.000 2.148 166 G HA2 -0.351 3.514 3.960 -0.158 0.000 0.254 166 G HA3 -0.351 3.514 3.960 -0.158 0.000 0.254 166 G C -0.134 174.598 174.900 -0.281 0.000 0.981 166 G CA 0.747 45.709 45.100 -0.229 0.000 0.670 166 G HN 0.733 nan 8.290 nan 0.000 0.528 167 Q N -0.564 119.082 119.800 -0.256 0.000 2.394 167 Q HA 0.510 4.755 4.340 -0.158 0.000 0.273 167 Q C -0.826 175.066 176.000 -0.181 0.000 1.089 167 Q CA -1.311 54.366 55.803 -0.210 0.000 0.812 167 Q CB 1.264 29.968 28.738 -0.056 0.000 1.353 167 Q HN 0.341 nan 8.270 nan 0.000 0.438 168 W N 2.640 123.987 121.300 0.078 0.000 2.266 168 W HA 0.445 5.010 4.660 -0.159 0.000 0.317 168 W C -0.153 176.411 176.519 0.075 0.000 1.310 168 W CA -0.461 56.934 57.345 0.083 0.000 1.207 168 W CB 0.705 30.201 29.460 0.060 0.000 1.199 168 W HN 0.369 nan 8.180 nan 0.000 0.544 169 L N 3.377 124.809 121.223 0.349 0.000 2.333 169 L HA 0.444 4.689 4.340 -0.158 0.000 0.269 169 L C 0.710 177.687 176.870 0.179 0.000 1.010 169 L CA -1.185 53.782 54.840 0.212 0.000 0.818 169 L CB 1.696 43.849 42.059 0.158 0.000 1.306 169 L HN 0.501 nan 8.230 nan 0.000 0.430 170 S N 0.882 116.649 115.700 0.111 0.000 2.580 170 S HA 0.173 4.548 4.470 -0.158 0.000 0.266 170 S C 1.101 175.742 174.600 0.069 0.000 1.354 170 S CA 0.090 58.335 58.200 0.075 0.000 1.008 170 S CB 1.315 64.543 63.200 0.046 0.000 0.898 170 S HN 0.732 nan 8.310 nan 0.000 0.555 171 A N 1.706 124.558 122.820 0.053 0.000 1.930 171 A HA -0.012 4.214 4.320 -0.158 0.000 0.217 171 A C 2.453 180.052 177.584 0.025 0.000 1.175 171 A CA 1.931 53.997 52.037 0.048 0.000 0.627 171 A CB -2.021 17.003 19.000 0.040 0.000 0.815 171 A HN 1.153 nan 8.150 nan 0.000 0.443 172 T N -1.692 112.872 114.554 0.017 0.000 2.652 172 T HA -0.224 4.031 4.350 -0.158 0.000 0.267 172 T C 1.732 176.429 174.700 -0.004 0.000 1.039 172 T CA 1.538 63.640 62.100 0.005 0.000 1.153 172 T CB -0.514 68.357 68.868 0.005 0.000 0.863 172 T HN 0.574 nan 8.240 nan 0.000 0.428 173 E N 1.360 121.562 120.200 0.004 0.000 2.097 173 E HA -0.159 4.097 4.350 -0.158 0.000 0.196 173 E C 2.502 179.080 176.600 -0.036 0.000 1.000 173 E CA 1.234 57.631 56.400 -0.005 0.000 0.804 173 E CB -0.369 29.345 29.700 0.024 0.000 0.740 173 E HN 0.674 nan 8.360 nan 0.000 0.454 174 A N 0.540 123.349 122.820 -0.019 0.000 1.897 174 A HA -0.100 4.125 4.320 -0.158 0.000 0.215 174 A C 2.141 179.673 177.584 -0.086 0.000 1.181 174 A CA 0.716 52.719 52.037 -0.057 0.000 0.620 174 A CB -0.511 18.498 19.000 0.015 0.000 0.821 174 A HN 0.198 nan 8.150 nan 0.000 0.443 175 L N -0.592 120.604 121.223 -0.045 0.000 2.042 175 L HA -0.243 4.003 4.340 -0.158 0.000 0.210 175 L C 3.074 179.903 176.870 -0.069 0.000 1.076 175 L CA 1.212 56.024 54.840 -0.048 0.000 0.749 175 L CB -0.516 41.529 42.059 -0.024 0.000 0.893 175 L HN 0.448 nan 8.230 nan 0.000 0.432 176 A N -0.585 122.194 122.820 -0.068 0.000 1.969 176 A HA -0.124 4.101 4.320 -0.158 0.000 0.218 176 A C 2.317 179.838 177.584 -0.107 0.000 1.169 176 A CA 1.448 53.444 52.037 -0.069 0.000 0.635 176 A CB -0.709 18.260 19.000 -0.052 0.000 0.810 176 A HN 0.205 nan 8.150 nan 0.000 0.445 177 V N -0.350 119.463 119.914 -0.170 0.000 2.392 177 V HA -0.233 3.792 4.120 -0.158 0.000 0.249 177 V C 2.701 178.660 176.094 -0.225 0.000 1.059 177 V CA 1.892 64.026 62.300 -0.276 0.000 1.051 177 V CB -0.884 30.604 31.823 -0.558 0.000 0.658 177 V HN 0.593 nan 8.190 nan 0.000 0.455 178 A N -0.870 121.843 122.820 -0.178 0.000 2.278 178 A HA 0.444 4.669 4.320 -0.158 0.000 0.212 178 A C 1.842 179.378 177.584 -0.081 0.000 1.213 178 A CA 0.851 52.812 52.037 -0.127 0.000 0.840 178 A CB -0.466 18.467 19.000 -0.112 0.000 0.866 178 A HN 1.189 nan 8.150 nan 0.000 0.489 179 G N -1.287 107.469 108.800 -0.074 0.000 2.143 179 G HA2 -0.215 3.650 3.960 -0.158 0.000 0.249 179 G HA3 -0.215 3.650 3.960 -0.158 0.000 0.249 179 G C -0.003 174.874 174.900 -0.039 0.000 0.981 179 G CA 0.548 45.619 45.100 -0.049 0.000 0.665 179 G HN 0.481 nan 8.290 nan 0.000 0.528 180 L N -0.566 120.631 121.223 -0.042 0.000 2.313 180 L HA 0.808 5.053 4.340 -0.158 0.000 0.268 180 L C 0.398 177.253 176.870 -0.025 0.000 1.010 180 L CA -1.204 53.618 54.840 -0.030 0.000 0.814 180 L CB 1.502 43.543 42.059 -0.029 0.000 1.304 180 L HN 0.200 nan 8.230 nan 0.000 0.441 181 E N 0.307 120.496 120.200 -0.018 0.000 2.281 181 E HA 0.442 4.697 4.350 -0.158 0.000 0.262 181 E C -2.518 174.076 176.600 -0.010 0.000 0.933 181 E CA -2.052 54.340 56.400 -0.014 0.000 0.809 181 E CB 1.017 30.710 29.700 -0.011 0.000 1.242 181 E HN 0.305 nan 8.360 nan 0.000 0.418 182 P HA -0.017 nan 4.420 nan 0.000 0.265 182 P C -0.872 176.425 177.300 -0.005 0.000 1.193 182 P CA 0.462 63.560 63.100 -0.004 0.000 0.765 182 P CB 0.364 32.062 31.700 -0.003 0.000 0.823 183 L N 1.825 123.045 121.223 -0.004 0.000 2.375 183 L HA 0.492 4.737 4.340 -0.158 0.000 0.268 183 L C 0.543 177.410 176.870 -0.005 0.000 1.058 183 L CA -0.469 54.368 54.840 -0.004 0.000 0.803 183 L CB 0.959 43.016 42.059 -0.004 0.000 1.212 183 L HN 0.224 nan 8.230 nan 0.000 0.451 184 T N 2.639 117.190 114.554 -0.005 0.000 2.772 184 T HA 0.489 4.744 4.350 -0.158 0.000 0.288 184 T C 0.003 174.698 174.700 -0.008 0.000 0.994 184 T CA -0.494 61.602 62.100 -0.005 0.000 0.951 184 T CB 0.844 69.710 68.868 -0.003 0.000 0.933 184 T HN 0.268 nan 8.240 nan 0.000 0.447 185 L N 2.562 123.779 121.223 -0.010 0.000 2.452 185 L HA 0.618 4.863 4.340 -0.158 0.000 0.267 185 L C 0.872 177.733 176.870 -0.015 0.000 1.188 185 L CA -0.585 54.246 54.840 -0.014 0.000 0.821 185 L CB 0.418 42.467 42.059 -0.018 0.000 1.102 185 L HN 0.660 nan 8.230 nan 0.000 0.470 186 A N 1.927 124.736 122.820 -0.018 0.000 2.352 186 A HA 0.796 5.021 4.320 -0.158 0.000 0.299 186 A C -0.032 177.533 177.584 -0.031 0.000 1.160 186 A CA -0.355 51.669 52.037 -0.022 0.000 0.933 186 A CB 0.666 19.654 19.000 -0.020 0.000 1.387 186 A HN 0.777 nan 8.150 nan 0.000 0.487 187 A N -0.584 122.213 122.820 -0.039 0.000 2.584 187 A HA 0.370 4.596 4.320 -0.158 0.000 0.239 187 A C 1.107 178.662 177.584 -0.048 0.000 1.043 187 A CA 1.425 53.431 52.037 -0.053 0.000 0.756 187 A CB -0.414 18.551 19.000 -0.058 0.000 0.963 187 A HN 1.939 nan 8.150 nan 0.000 0.511 188 K N 0.552 120.918 120.400 -0.056 0.000 3.612 188 K HA -0.222 4.003 4.320 -0.158 0.000 0.274 188 K C 0.798 177.381 176.600 -0.028 0.000 1.123 188 K CA 2.618 58.877 56.287 -0.048 0.000 1.059 188 K CB -1.950 30.522 32.500 -0.047 0.000 1.330 188 K HN 0.842 nan 8.250 nan 0.000 0.477 189 E N -0.828 119.356 120.200 -0.026 0.000 2.152 189 E HA 0.012 4.267 4.350 -0.158 0.000 0.192 189 E C 1.915 178.503 176.600 -0.021 0.000 0.983 189 E CA 0.777 57.165 56.400 -0.019 0.000 0.818 189 E CB -0.222 29.467 29.700 -0.018 0.000 0.758 189 E HN 0.555 nan 8.360 nan 0.000 0.467 190 G N 1.927 110.709 108.800 -0.030 0.000 2.491 190 G HA2 -0.271 3.594 3.960 -0.158 0.000 0.218 190 G HA3 -0.271 3.594 3.960 -0.158 0.000 0.218 190 G C 1.593 176.463 174.900 -0.049 0.000 1.180 190 G CA 0.636 45.707 45.100 -0.049 0.000 0.774 190 G HN 0.097 nan 8.290 nan 0.000 0.562 191 L N 0.692 121.902 121.223 -0.022 0.000 2.083 191 L HA -0.037 4.208 4.340 -0.158 0.000 0.209 191 L C 3.416 180.293 176.870 0.011 0.000 1.083 191 L CA 0.884 55.721 54.840 -0.004 0.000 0.752 191 L CB -0.399 41.679 42.059 0.031 0.000 0.899 191 L HN 0.324 nan 8.230 nan 0.000 0.433 192 A N 0.143 122.969 122.820 0.009 0.000 1.933 192 A HA -0.153 4.072 4.320 -0.158 0.000 0.218 192 A C 2.231 179.829 177.584 0.024 0.000 1.175 192 A CA 1.470 53.520 52.037 0.022 0.000 0.628 192 A CB -0.550 18.457 19.000 0.012 0.000 0.814 192 A HN 0.371 nan 8.150 nan 0.000 0.444 193 L N -1.501 119.728 121.223 0.010 0.000 2.095 193 L HA -0.060 4.185 4.340 -0.158 0.000 0.204 193 L C 2.280 179.159 176.870 0.016 0.000 1.080 193 L CA 0.443 55.291 54.840 0.014 0.000 0.759 193 L CB -0.326 41.736 42.059 0.005 0.000 0.914 193 L HN 0.260 nan 8.230 nan 0.000 0.439 194 L N -0.798 120.423 121.223 -0.003 0.000 2.162 194 L HA 0.024 4.269 4.340 -0.158 0.000 0.205 194 L C 0.845 177.723 176.870 0.014 0.000 1.086 194 L CA 0.991 55.831 54.840 -0.000 0.000 0.778 194 L CB -0.704 41.326 42.059 -0.048 0.000 0.928 194 L HN 0.197 nan 8.230 nan 0.000 0.446 195 N N -0.131 118.581 118.700 0.019 0.000 2.520 195 N HA 0.456 5.101 4.740 -0.158 0.000 0.273 195 N C 0.095 175.664 175.510 0.098 0.000 1.155 195 N CA 0.497 53.577 53.050 0.050 0.000 0.967 195 N CB 0.737 39.286 38.487 0.103 0.000 1.092 195 N HN 0.245 nan 8.380 nan 0.000 0.457 196 G N -0.511 108.362 108.800 0.122 0.000 2.321 196 G HA2 0.095 3.960 3.960 -0.158 0.000 0.298 196 G HA3 0.095 3.960 3.960 -0.158 0.000 0.298 196 G C -0.308 174.640 174.900 0.080 0.000 1.385 196 G CA -0.557 44.606 45.100 0.105 0.000 0.856 196 G HN 0.433 nan 8.290 nan 0.000 0.584 197 T N -2.659 111.926 114.554 0.052 0.000 3.252 197 T HA 0.282 4.537 4.350 -0.158 0.000 0.286 197 T C 1.348 176.038 174.700 -0.017 0.000 1.013 197 T CA 0.263 62.374 62.100 0.017 0.000 0.914 197 T CB 0.793 69.676 68.868 0.025 0.000 1.131 197 T HN 0.325 nan 8.240 nan 0.000 0.529 198 Q N 1.408 121.204 119.800 -0.006 0.000 2.167 198 Q HA 0.288 4.534 4.340 -0.158 0.000 0.202 198 Q C 2.526 178.499 176.000 -0.044 0.000 0.970 198 Q CA 1.634 57.434 55.803 -0.005 0.000 0.855 198 Q CB -0.463 28.290 28.738 0.024 0.000 0.911 198 Q HN 0.725 nan 8.270 nan 0.000 0.438 199 A N -0.198 122.558 122.820 -0.108 0.000 1.872 199 A HA -0.152 4.073 4.320 -0.158 0.000 0.214 199 A C 2.244 179.540 177.584 -0.480 0.000 1.187 199 A CA 1.530 53.408 52.037 -0.266 0.000 0.614 199 A CB -0.702 18.110 19.000 -0.313 0.000 0.826 199 A HN 0.286 nan 8.150 nan 0.000 0.442 200 S N -0.234 115.250 115.700 -0.359 0.000 2.365 200 S HA -0.174 4.201 4.470 -0.158 0.000 0.225 200 S C 2.063 176.594 174.600 -0.115 0.000 1.039 200 S CA 2.058 60.098 58.200 -0.266 0.000 1.033 200 S CB -0.601 62.514 63.200 -0.142 0.000 0.887 200 S HN 0.713 nan 8.310 nan 0.000 0.447 201 T N 2.043 116.554 114.554 -0.071 0.000 2.777 201 T HA 0.015 4.270 4.350 -0.158 0.000 0.266 201 T C 2.139 176.839 174.700 0.000 0.000 1.040 201 T CA 1.153 63.236 62.100 -0.029 0.000 1.141 201 T CB -0.486 68.371 68.868 -0.017 0.000 0.868 201 T HN 0.460 nan 8.240 nan 0.000 0.444 202 A N 0.827 123.672 122.820 0.042 0.000 1.902 202 A HA -0.097 4.129 4.320 -0.158 0.000 0.217 202 A C 2.070 179.807 177.584 0.256 0.000 1.181 202 A CA 1.345 53.456 52.037 0.124 0.000 0.623 202 A CB -0.977 18.130 19.000 0.177 0.000 0.818 202 A HN 0.479 nan 8.150 nan 0.000 0.443 203 Y N -0.208 120.169 120.300 0.129 0.000 2.181 203 Y HA -0.106 4.348 4.550 -0.161 0.000 0.288 203 Y C 2.959 178.980 175.900 0.201 0.000 1.146 203 Y CA 0.396 58.689 58.100 0.322 0.000 1.164 203 Y CB -1.270 37.329 38.460 0.232 0.000 0.982 203 Y HN 0.346 nan 8.280 nan 0.000 0.515 204 A N -0.283 122.646 122.820 0.182 0.000 1.929 204 A HA -0.056 4.170 4.320 -0.158 0.000 0.216 204 A C 2.382 179.878 177.584 -0.147 0.000 1.176 204 A CA 0.893 52.943 52.037 0.023 0.000 0.628 204 A CB -1.010 17.979 19.000 -0.019 0.000 0.816 204 A HN 0.416 nan 8.150 nan 0.000 0.444 205 L N -0.810 120.263 121.223 -0.249 0.000 2.042 205 L HA -0.215 4.030 4.340 -0.158 0.000 0.210 205 L C 2.773 179.042 176.870 -1.001 0.000 1.076 205 L CA 1.879 56.319 54.840 -0.666 0.000 0.749 205 L CB -0.445 41.279 42.059 -0.558 0.000 0.893 205 L HN 0.492 nan 8.230 nan 0.000 0.432 206 R N 0.255 120.405 120.500 -0.584 0.000 2.083 206 R HA -0.169 4.076 4.340 -0.158 0.000 0.237 206 R C 2.257 178.193 176.300 -0.607 0.000 1.137 206 R CA 1.686 57.362 56.100 -0.706 0.000 0.951 206 R CB -0.625 29.339 30.300 -0.559 0.000 0.851 206 R HN 0.377 nan 8.270 nan 0.000 0.434 207 G N 1.353 110.057 108.800 -0.160 0.000 2.440 207 G HA2 -0.302 3.563 3.960 -0.158 0.000 0.218 207 G HA3 -0.302 3.563 3.960 -0.158 0.000 0.218 207 G C 1.317 176.174 174.900 -0.071 0.000 1.154 207 G CA 0.945 46.057 45.100 0.020 0.000 0.767 207 G HN 0.368 nan 8.290 nan 0.000 0.552 208 L N -0.414 120.656 121.223 -0.255 0.000 2.027 208 L HA 0.117 4.362 4.340 -0.158 0.000 0.206 208 L C 2.530 179.342 176.870 -0.096 0.000 1.074 208 L CA 1.641 56.349 54.840 -0.219 0.000 0.745 208 L CB -0.693 41.147 42.059 -0.365 0.000 0.898 208 L HN 0.145 nan 8.230 nan 0.000 0.433 209 F N -0.798 119.077 119.950 -0.126 0.000 2.126 209 F HA -0.222 4.212 4.527 -0.155 0.000 0.299 209 F C 2.413 178.271 175.800 0.096 0.000 1.096 209 F CA 1.111 59.063 58.000 -0.079 0.000 1.255 209 F CB -1.591 37.278 39.000 -0.218 0.000 0.997 209 F HN 0.113 nan 8.300 nan 0.000 0.479 210 Y N 0.182 120.587 120.300 0.176 0.000 2.145 210 Y HA -0.114 4.340 4.550 -0.161 0.000 0.286 210 Y C 2.604 178.572 175.900 0.113 0.000 1.145 210 Y CA 0.396 58.578 58.100 0.137 0.000 1.148 210 Y CB -1.596 36.944 38.460 0.134 0.000 0.981 210 Y HN 0.034 nan 8.280 nan 0.000 0.507 211 A N 0.184 123.159 122.820 0.259 0.000 1.892 211 A HA -0.250 3.976 4.320 -0.158 0.000 0.218 211 A C 2.190 179.878 177.584 0.174 0.000 1.188 211 A CA 2.041 54.184 52.037 0.177 0.000 0.631 211 A CB -0.767 18.301 19.000 0.114 0.000 0.822 211 A HN 0.535 nan 8.150 nan 0.000 0.447 212 E N -0.374 119.923 120.200 0.162 0.000 2.051 212 E HA -0.194 4.062 4.350 -0.158 0.000 0.192 212 E C 1.634 178.339 176.600 0.175 0.000 0.991 212 E CA 1.149 57.639 56.400 0.150 0.000 0.799 212 E CB -0.231 29.552 29.700 0.139 0.000 0.748 212 E HN 0.538 nan 8.360 nan 0.000 0.449 213 D N 0.760 121.264 120.400 0.174 0.000 2.116 213 D HA -0.171 4.374 4.640 -0.158 0.000 0.193 213 D C 2.063 178.413 176.300 0.085 0.000 0.998 213 D CA 0.965 55.040 54.000 0.125 0.000 0.836 213 D CB -0.263 40.626 40.800 0.148 0.000 0.951 213 D HN 0.150 nan 8.370 nan 0.000 0.449 214 L N -0.483 120.806 121.223 0.111 0.000 2.056 214 L HA -0.179 4.066 4.340 -0.158 0.000 0.207 214 L C 2.429 179.337 176.870 0.064 0.000 1.078 214 L CA 0.869 55.752 54.840 0.071 0.000 0.749 214 L CB -0.528 41.586 42.059 0.092 0.000 0.901 214 L HN 0.061 nan 8.230 nan 0.000 0.433 215 Y N 0.962 121.265 120.300 0.005 0.000 2.053 215 Y HA -0.379 4.075 4.550 -0.160 0.000 0.277 215 Y C 2.540 178.399 175.900 -0.068 0.000 1.159 215 Y CA 1.774 59.864 58.100 -0.017 0.000 1.125 215 Y CB -0.337 38.120 38.460 -0.004 0.000 0.969 215 Y HN 0.110 nan 8.280 nan 0.000 0.492 216 A N 0.520 123.390 122.820 0.083 0.000 1.883 216 A HA -0.163 4.062 4.320 -0.158 0.000 0.217 216 A C 2.418 179.882 177.584 -0.200 0.000 1.186 216 A CA 2.138 54.140 52.037 -0.060 0.000 0.624 216 A CB -1.626 17.381 19.000 0.012 0.000 0.822 216 A HN 0.674 nan 8.150 nan 0.000 0.444 217 A N -0.230 122.490 122.820 -0.167 0.000 1.940 217 A HA 0.136 4.361 4.320 -0.158 0.000 0.219 217 A C 2.467 179.896 177.584 -0.257 0.000 1.176 217 A CA 2.122 54.012 52.037 -0.245 0.000 0.631 217 A CB -0.945 17.927 19.000 -0.214 0.000 0.814 217 A HN 1.108 nan 8.150 nan 0.000 0.446 218 A N -0.209 122.478 122.820 -0.220 0.000 2.015 218 A HA 0.002 4.227 4.320 -0.158 0.000 0.219 218 A C 1.941 179.380 177.584 -0.242 0.000 1.163 218 A CA 1.417 53.344 52.037 -0.184 0.000 0.646 218 A CB -0.418 18.497 19.000 -0.141 0.000 0.806 218 A HN 0.423 nan 8.150 nan 0.000 0.448 219 I N -0.010 120.284 120.570 -0.459 0.000 2.252 219 I HA -0.205 3.870 4.170 -0.158 0.000 0.245 219 I C 2.887 178.754 176.117 -0.417 0.000 1.102 219 I CA 1.441 62.327 61.300 -0.690 0.000 1.385 219 I CB -1.692 35.759 38.000 -0.916 0.000 1.064 219 I HN 0.349 nan 8.210 nan 0.000 0.414 220 A N 0.208 122.834 122.820 -0.324 0.000 1.898 220 A HA -0.193 4.033 4.320 -0.158 0.000 0.216 220 A C 2.595 180.089 177.584 -0.150 0.000 1.181 220 A CA 1.753 53.650 52.037 -0.234 0.000 0.620 220 A CB -1.114 17.722 19.000 -0.273 0.000 0.819 220 A HN 0.495 nan 8.150 nan 0.000 0.442 221 C N -1.015 118.187 119.300 -0.165 0.000 2.453 221 C HA 0.043 4.408 4.460 -0.158 0.000 0.277 221 C C 3.015 178.031 174.990 0.043 0.000 1.262 221 C CA 0.536 59.519 59.018 -0.057 0.000 1.718 221 C CB -1.603 26.107 27.740 -0.051 0.000 2.031 221 C HN 0.697 nan 8.230 nan 0.000 0.480 222 G N 0.464 109.309 108.800 0.075 0.000 2.442 222 G HA2 -0.038 3.827 3.960 -0.158 0.000 0.219 222 G HA3 -0.038 3.827 3.960 -0.158 0.000 0.219 222 G C 1.779 176.803 174.900 0.206 0.000 1.141 222 G CA 1.233 46.443 45.100 0.183 0.000 0.763 222 G HN 0.583 nan 8.290 nan 0.000 0.554 223 G N 0.808 109.728 108.800 0.200 0.000 2.418 223 G HA2 -0.124 3.742 3.960 -0.158 0.000 0.217 223 G HA3 -0.124 3.742 3.960 -0.158 0.000 0.217 223 G C 1.806 176.751 174.900 0.076 0.000 1.158 223 G CA 0.682 45.856 45.100 0.124 0.000 0.771 223 G HN 0.423 nan 8.290 nan 0.000 0.545 224 L N 0.803 122.067 121.223 0.068 0.000 2.083 224 L HA -0.090 4.155 4.340 -0.158 0.000 0.209 224 L C 3.182 180.097 176.870 0.075 0.000 1.083 224 L CA 1.217 56.105 54.840 0.079 0.000 0.752 224 L CB -0.269 41.861 42.059 0.119 0.000 0.899 224 L HN 0.176 nan 8.230 nan 0.000 0.433 225 S N -0.745 115.003 115.700 0.080 0.000 2.383 225 S HA -0.132 4.243 4.470 -0.158 0.000 0.227 225 S C 2.061 176.693 174.600 0.052 0.000 1.026 225 S CA 0.986 59.222 58.200 0.061 0.000 0.981 225 S CB -0.184 63.056 63.200 0.066 0.000 0.818 225 S HN 0.146 nan 8.310 nan 0.000 0.472 226 V N 2.358 122.317 119.914 0.075 0.000 2.282 226 V HA -0.211 3.815 4.120 -0.158 0.000 0.249 226 V C 2.573 178.702 176.094 0.059 0.000 1.057 226 V CA 1.749 64.099 62.300 0.083 0.000 1.032 226 V CB -0.542 31.357 31.823 0.127 0.000 0.645 226 V HN 0.453 nan 8.190 nan 0.000 0.447 227 E N -0.079 120.156 120.200 0.057 0.000 2.072 227 E HA -0.140 4.115 4.350 -0.158 0.000 0.191 227 E C 2.368 178.973 176.600 0.009 0.000 0.985 227 E CA 1.357 57.785 56.400 0.047 0.000 0.801 227 E CB -0.406 29.328 29.700 0.055 0.000 0.750 227 E HN 0.587 nan 8.360 nan 0.000 0.452 228 A N 1.286 124.112 122.820 0.009 0.000 1.972 228 A HA -0.134 4.092 4.320 -0.158 0.000 0.219 228 A C 2.256 179.812 177.584 -0.047 0.000 1.169 228 A CA 1.722 53.750 52.037 -0.015 0.000 0.635 228 A CB -0.356 18.637 19.000 -0.013 0.000 0.810 228 A HN 0.192 nan 8.150 nan 0.000 0.446 229 V N -3.902 115.984 119.914 -0.047 0.000 3.271 229 V HA 0.442 4.467 4.120 -0.158 0.000 0.327 229 V C 0.522 176.546 176.094 -0.117 0.000 1.389 229 V CA 0.118 62.375 62.300 -0.071 0.000 1.156 229 V CB -0.919 30.876 31.823 -0.047 0.000 1.103 229 V HN 0.448 nan 8.190 nan 0.000 0.453 230 L N 0.161 121.280 121.223 -0.173 0.000 3.717 230 L HA -0.151 4.094 4.340 -0.158 0.000 0.411 230 L C 1.073 177.840 176.870 -0.171 0.000 1.233 230 L CA 0.281 54.876 54.840 -0.409 0.000 0.917 230 L CB -2.062 39.596 42.059 -0.668 0.000 1.902 230 L HN 0.623 nan 8.230 nan 0.000 0.894 231 G N -0.222 108.571 108.800 -0.013 0.000 2.634 231 G HA2 0.388 4.253 3.960 -0.158 0.000 0.255 231 G HA3 0.388 4.253 3.960 -0.158 0.000 0.255 231 G C 0.174 175.169 174.900 0.159 0.000 1.205 231 G CA 0.534 45.677 45.100 0.073 0.000 0.884 231 G HN 0.188 nan 8.290 nan 0.000 0.549 232 S N -1.440 114.345 115.700 0.141 0.000 2.578 232 S HA 0.327 4.702 4.470 -0.158 0.000 0.283 232 S C 1.292 176.014 174.600 0.203 0.000 1.195 232 S CA -0.672 57.616 58.200 0.148 0.000 1.050 232 S CB 1.333 64.582 63.200 0.082 0.000 1.012 232 S HN 0.521 nan 8.310 nan 0.000 0.511 233 R N 1.651 122.276 120.500 0.208 0.000 2.246 233 R HA 0.113 4.358 4.340 -0.158 0.000 0.199 233 R C 2.170 178.623 176.300 0.256 0.000 0.984 233 R CA 0.662 56.959 56.100 0.327 0.000 1.015 233 R CB -0.134 30.293 30.300 0.211 0.000 0.930 233 R HN 0.593 nan 8.270 nan 0.000 0.475 234 S N 1.344 117.106 115.700 0.104 0.000 2.374 234 S HA -0.088 4.287 4.470 -0.158 0.000 0.227 234 S C -1.020 173.552 174.600 -0.047 0.000 1.037 234 S CA 1.237 59.458 58.200 0.035 0.000 1.024 234 S CB -0.822 62.380 63.200 0.002 0.000 0.861 234 S HN 0.232 nan 8.310 nan 0.000 0.456 235 P HA -0.018 nan 4.420 nan 0.000 0.226 235 P C 0.465 177.557 177.300 -0.348 0.000 1.146 235 P CA 0.855 63.730 63.100 -0.375 0.000 0.773 235 P CB -0.178 31.138 31.700 -0.640 0.000 0.772 236 F N -1.653 118.370 119.950 0.122 0.000 2.765 236 F HA 0.108 4.540 4.527 -0.159 0.000 0.302 236 F C 1.107 177.054 175.800 0.245 0.000 1.111 236 F CA -0.600 57.512 58.000 0.186 0.000 1.359 236 F CB -0.635 38.402 39.000 0.062 0.000 1.097 236 F HN -0.135 nan 8.300 nan 0.000 0.577 237 D N 1.370 121.921 120.400 0.251 0.000 2.586 237 D HA -0.039 4.506 4.640 -0.158 0.000 0.234 237 D C 1.455 177.870 176.300 0.191 0.000 1.132 237 D CA 0.501 54.594 54.000 0.155 0.000 0.860 237 D CB 1.295 42.117 40.800 0.038 0.000 1.159 237 D HN 0.280 nan 8.370 nan 0.000 0.490 238 A N 5.621 128.554 122.820 0.188 0.000 1.978 238 A HA -0.223 4.002 4.320 -0.158 0.000 0.220 238 A C 2.156 179.795 177.584 0.091 0.000 1.170 238 A CA 1.219 53.371 52.037 0.193 0.000 0.636 238 A CB -0.122 18.954 19.000 0.127 0.000 0.810 238 A HN 0.711 nan 8.150 nan 0.000 0.448 239 R N -0.694 119.817 120.500 0.018 0.000 2.115 239 R HA -0.005 4.240 4.340 -0.158 0.000 0.230 239 R C 1.858 178.096 176.300 -0.104 0.000 1.111 239 R CA 1.392 57.475 56.100 -0.027 0.000 0.976 239 R CB -0.421 29.862 30.300 -0.028 0.000 0.870 239 R HN 0.592 nan 8.270 nan 0.000 0.445 240 I N -0.038 120.387 120.570 -0.241 0.000 2.252 240 I HA -0.275 3.800 4.170 -0.158 0.000 0.245 240 I C 2.091 177.952 176.117 -0.427 0.000 1.102 240 I CA 1.222 62.266 61.300 -0.426 0.000 1.385 240 I CB -0.314 37.269 38.000 -0.695 0.000 1.064 240 I HN 0.248 nan 8.210 nan 0.000 0.414 241 H N -0.229 118.843 119.070 0.004 0.000 2.403 241 H HA -0.092 4.369 4.556 -0.158 0.000 0.298 241 H C 2.018 177.355 175.328 0.016 0.000 1.059 241 H CA 1.108 57.165 56.048 0.015 0.000 1.363 241 H CB -0.222 29.566 29.762 0.044 0.000 1.410 241 H HN 0.251 nan 8.280 nan 0.000 0.528 242 E N 1.498 121.751 120.200 0.088 0.000 2.118 242 E HA -0.100 4.155 4.350 -0.158 0.000 0.195 242 E C 2.316 178.927 176.600 0.017 0.000 0.992 242 E CA 1.264 57.695 56.400 0.051 0.000 0.804 242 E CB -0.208 29.515 29.700 0.038 0.000 0.741 242 E HN 0.391 nan 8.360 nan 0.000 0.458 243 A N 0.353 123.163 122.820 -0.016 0.000 2.015 243 A HA -0.114 4.111 4.320 -0.158 0.000 0.219 243 A C 2.215 179.788 177.584 -0.018 0.000 1.163 243 A CA 1.398 53.420 52.037 -0.026 0.000 0.646 243 A CB -0.423 18.548 19.000 -0.050 0.000 0.806 243 A HN 0.171 nan 8.150 nan 0.000 0.448 244 R N -1.285 119.208 120.500 -0.011 0.000 2.093 244 R HA 0.066 4.311 4.340 -0.158 0.000 0.224 244 R C 1.570 177.881 176.300 0.019 0.000 1.101 244 R CA 1.275 57.377 56.100 0.004 0.000 0.979 244 R CB -0.182 30.130 30.300 0.019 0.000 0.877 244 R HN 0.698 nan 8.270 nan 0.000 0.441 245 G N -0.087 108.733 108.800 0.034 0.000 2.213 245 G HA2 -0.216 3.649 3.960 -0.158 0.000 0.236 245 G HA3 -0.216 3.649 3.960 -0.158 0.000 0.236 245 G C -0.223 174.698 174.900 0.035 0.000 0.991 245 G CA -0.067 45.051 45.100 0.030 0.000 0.629 245 G HN 0.336 nan 8.290 nan 0.000 0.517 246 Q N 0.269 120.095 119.800 0.044 0.000 2.293 246 Q HA 0.396 4.641 4.340 -0.158 0.000 0.263 246 Q C 1.387 177.415 176.000 0.047 0.000 1.002 246 Q CA 0.095 55.922 55.803 0.041 0.000 0.910 246 Q CB 1.512 30.276 28.738 0.044 0.000 1.185 246 Q HN 0.552 nan 8.270 nan 0.000 0.401 247 R N 2.886 123.406 120.500 0.033 0.000 2.092 247 R HA -0.101 4.144 4.340 -0.158 0.000 0.231 247 R C 1.897 178.216 176.300 0.032 0.000 1.119 247 R CA 1.837 57.955 56.100 0.031 0.000 0.970 247 R CB -0.468 29.843 30.300 0.017 0.000 0.864 247 R HN 0.788 nan 8.270 nan 0.000 0.440 248 G N 0.092 108.909 108.800 0.027 0.000 2.418 248 G HA2 -0.342 3.523 3.960 -0.158 0.000 0.217 248 G HA3 -0.342 3.523 3.960 -0.158 0.000 0.217 248 G C 1.325 176.262 174.900 0.063 0.000 1.158 248 G CA 0.734 45.850 45.100 0.028 0.000 0.771 248 G HN 0.520 nan 8.290 nan 0.000 0.545 249 Q N -0.182 119.658 119.800 0.065 0.000 2.119 249 Q HA 0.001 4.247 4.340 -0.158 0.000 0.201 249 Q C 2.464 178.479 176.000 0.025 0.000 0.972 249 Q CA 0.887 56.727 55.803 0.060 0.000 0.847 249 Q CB -0.211 28.574 28.738 0.078 0.000 0.903 249 Q HN 0.531 nan 8.270 nan 0.000 0.433 250 I N 1.264 121.873 120.570 0.064 0.000 2.226 250 I HA -0.265 3.810 4.170 -0.158 0.000 0.245 250 I C 1.609 177.762 176.117 0.059 0.000 1.100 250 I CA 1.253 62.600 61.300 0.078 0.000 1.374 250 I CB -0.177 37.876 38.000 0.089 0.000 1.057 250 I HN 0.210 nan 8.210 nan 0.000 0.413 251 D N 0.097 120.532 120.400 0.057 0.000 2.144 251 D HA -0.123 4.422 4.640 -0.158 0.000 0.200 251 D C 2.225 178.578 176.300 0.088 0.000 0.978 251 D CA 1.316 55.350 54.000 0.056 0.000 0.833 251 D CB -0.324 40.496 40.800 0.032 0.000 0.961 251 D HN 0.247 nan 8.370 nan 0.000 0.470 252 T N 0.675 115.304 114.554 0.125 0.000 2.674 252 T HA -0.120 4.136 4.350 -0.158 0.000 0.265 252 T C 2.037 176.871 174.700 0.223 0.000 1.039 252 T CA 1.633 63.859 62.100 0.210 0.000 1.150 252 T CB -0.344 68.687 68.868 0.272 0.000 0.864 252 T HN 0.184 nan 8.240 nan 0.000 0.427 253 A N 1.436 124.333 122.820 0.127 0.000 1.940 253 A HA 0.066 4.291 4.320 -0.158 0.000 0.219 253 A C 2.609 180.296 177.584 0.172 0.000 1.176 253 A CA 1.970 54.089 52.037 0.137 0.000 0.631 253 A CB -1.079 17.714 19.000 -0.347 0.000 0.814 253 A HN 0.522 nan 8.150 nan 0.000 0.446 254 A N -1.203 121.679 122.820 0.102 0.000 1.972 254 A HA -0.149 4.076 4.320 -0.158 0.000 0.219 254 A C 2.282 179.889 177.584 0.037 0.000 1.169 254 A CA 1.641 53.724 52.037 0.077 0.000 0.635 254 A CB -1.166 17.870 19.000 0.059 0.000 0.810 254 A HN 0.605 nan 8.150 nan 0.000 0.446 255 C N -1.960 117.345 119.300 0.009 0.000 2.453 255 C HA -0.024 4.341 4.460 -0.158 0.000 0.277 255 C C 2.379 177.255 174.990 -0.189 0.000 1.262 255 C CA 0.739 59.696 59.018 -0.101 0.000 1.718 255 C CB -1.663 25.984 27.740 -0.154 0.000 2.031 255 C HN 0.637 nan 8.230 nan 0.000 0.480 256 F N 1.312 121.168 119.950 -0.157 0.000 2.126 256 F HA -0.133 4.298 4.527 -0.159 0.000 0.299 256 F C 2.642 178.251 175.800 -0.319 0.000 1.096 256 F CA 1.557 59.345 58.000 -0.352 0.000 1.255 256 F CB -0.538 38.055 39.000 -0.679 0.000 0.997 256 F HN 0.173 nan 8.300 nan 0.000 0.479 257 R N -0.136 120.369 120.500 0.008 0.000 2.081 257 R HA -0.183 4.062 4.340 -0.158 0.000 0.235 257 R C 2.110 178.402 176.300 -0.013 0.000 1.131 257 R CA 1.564 57.671 56.100 0.012 0.000 0.960 257 R CB -0.797 29.549 30.300 0.077 0.000 0.856 257 R HN 0.336 nan 8.270 nan 0.000 0.436 258 D N 0.781 121.168 120.400 -0.022 0.000 2.104 258 D HA -0.170 4.375 4.640 -0.158 0.000 0.194 258 D C 1.783 178.054 176.300 -0.049 0.000 0.994 258 D CA 1.242 55.224 54.000 -0.030 0.000 0.830 258 D CB 0.229 41.008 40.800 -0.035 0.000 0.959 258 D HN 0.045 nan 8.370 nan 0.000 0.452 259 L N 0.401 121.573 121.223 -0.086 0.000 2.072 259 L HA -0.041 4.204 4.340 -0.158 0.000 0.205 259 L C 2.593 179.429 176.870 -0.058 0.000 1.079 259 L CA 0.803 55.590 54.840 -0.087 0.000 0.752 259 L CB -0.470 41.504 42.059 -0.142 0.000 0.906 259 L HN 0.094 nan 8.230 nan 0.000 0.436 260 L N -1.524 119.661 121.223 -0.063 0.000 2.209 260 L HA 0.196 4.441 4.340 -0.158 0.000 0.207 260 L C 1.286 178.149 176.870 -0.012 0.000 1.094 260 L CA 0.479 55.294 54.840 -0.042 0.000 0.790 260 L CB -0.627 41.380 42.059 -0.087 0.000 0.932 260 L HN 0.440 nan 8.230 nan 0.000 0.447 261 G N 0.614 109.409 108.800 -0.009 0.000 2.804 261 G HA2 -0.423 3.442 3.960 -0.158 0.000 0.230 261 G HA3 -0.423 3.442 3.960 -0.158 0.000 0.230 261 G C 0.204 175.118 174.900 0.024 0.000 1.386 261 G CA 0.278 45.383 45.100 0.009 0.000 0.875 261 G HN 0.459 nan 8.290 nan 0.000 0.557 262 D N -0.601 119.816 120.400 0.028 0.000 2.224 262 D HA 0.267 4.813 4.640 -0.158 0.000 0.205 262 D C 1.280 177.600 176.300 0.033 0.000 0.965 262 D CA 1.990 56.012 54.000 0.036 0.000 0.852 262 D CB 0.036 40.853 40.800 0.028 0.000 0.947 262 D HN 1.377 nan 8.370 nan 0.000 0.494 263 S N -2.006 113.710 115.700 0.026 0.000 2.615 263 S HA 0.564 4.939 4.470 -0.158 0.000 0.268 263 S C -0.875 173.739 174.600 0.024 0.000 1.146 263 S CA -0.411 57.802 58.200 0.022 0.000 0.818 263 S CB 1.413 64.617 63.200 0.007 0.000 1.111 263 S HN 0.387 nan 8.310 nan 0.000 0.465 264 S N -0.516 115.202 115.700 0.029 0.000 2.671 264 S HA 0.548 4.923 4.470 -0.158 0.000 0.277 264 S C 0.592 175.213 174.600 0.035 0.000 1.165 264 S CA -0.154 58.066 58.200 0.033 0.000 0.822 264 S CB 1.378 64.604 63.200 0.044 0.000 1.150 264 S HN 1.006 nan 8.310 nan 0.000 0.479 265 E N 0.096 120.316 120.200 0.034 0.000 2.110 265 E HA -0.111 4.145 4.350 -0.158 0.000 0.193 265 E C 1.520 178.153 176.600 0.056 0.000 0.988 265 E CA 1.548 57.968 56.400 0.034 0.000 0.804 265 E CB -0.243 29.474 29.700 0.029 0.000 0.745 265 E HN 0.487 nan 8.360 nan 0.000 0.458 266 V N 1.228 121.185 119.914 0.073 0.000 2.295 266 V HA -0.286 3.739 4.120 -0.158 0.000 0.246 266 V C 2.682 178.909 176.094 0.222 0.000 1.049 266 V CA 2.017 64.386 62.300 0.116 0.000 1.024 266 V CB -0.633 31.245 31.823 0.093 0.000 0.648 266 V HN 0.487 nan 8.190 nan 0.000 0.447 267 S N -0.039 115.767 115.700 0.177 0.000 2.368 267 S HA -0.154 4.222 4.470 -0.158 0.000 0.224 267 S C 2.008 176.521 174.600 -0.146 0.000 1.029 267 S CA 1.595 59.872 58.200 0.127 0.000 0.988 267 S CB -0.644 62.603 63.200 0.079 0.000 0.838 267 S HN 0.491 nan 8.310 nan 0.000 0.462 268 L N 1.390 122.585 121.223 -0.048 0.000 2.083 268 L HA -0.018 4.228 4.340 -0.158 0.000 0.209 268 L C 2.622 179.463 176.870 -0.048 0.000 1.083 268 L CA 1.289 56.089 54.840 -0.068 0.000 0.752 268 L CB -0.576 41.470 42.059 -0.021 0.000 0.899 268 L HN 0.340 nan 8.230 nan 0.000 0.433 269 S N -1.451 114.262 115.700 0.022 0.000 2.607 269 S HA -0.072 4.303 4.470 -0.158 0.000 0.224 269 S C 1.015 175.673 174.600 0.096 0.000 0.969 269 S CA 0.305 58.536 58.200 0.051 0.000 0.927 269 S CB -0.397 62.841 63.200 0.065 0.000 0.772 269 S HN 0.549 nan 8.310 nan 0.000 0.533 270 H N -0.474 118.603 119.070 0.012 0.000 2.528 270 H HA 0.432 4.893 4.556 -0.158 0.000 0.256 270 H C 0.513 175.849 175.328 0.013 0.000 1.204 270 H CA -0.366 55.689 56.048 0.012 0.000 0.955 270 H CB -0.199 29.570 29.762 0.013 0.000 1.817 270 H HN -0.077 nan 8.280 nan 0.000 0.579 271 K N 1.039 121.373 120.400 -0.110 0.000 2.635 271 K HA -0.340 3.886 4.320 -0.158 0.000 0.203 271 K C -0.058 176.473 176.600 -0.115 0.000 0.873 271 K CA 2.451 58.676 56.287 -0.102 0.000 0.919 271 K CB -0.647 31.834 32.500 -0.031 0.000 1.309 271 K HN 0.419 nan 8.250 nan 0.000 0.542 272 N N -1.122 117.550 118.700 -0.046 0.000 2.564 272 N HA 0.465 5.110 4.740 -0.158 0.000 0.248 272 N C -0.680 174.878 175.510 0.079 0.000 0.986 272 N CA 0.241 53.288 53.050 -0.005 0.000 0.921 272 N CB 1.823 40.319 38.487 0.015 0.000 1.136 272 N HN 0.334 nan 8.380 nan 0.000 0.509 273 A N 1.242 124.114 122.820 0.086 0.000 2.431 273 A HA 0.174 4.399 4.320 -0.158 0.000 0.239 273 A C 0.813 178.483 177.584 0.143 0.000 1.230 273 A CA 0.068 52.269 52.037 0.274 0.000 0.928 273 A CB 0.272 19.661 19.000 0.649 0.000 1.006 273 A HN 0.413 nan 8.150 nan 0.000 0.520 274 D N 0.852 121.297 120.400 0.075 0.000 2.154 274 D HA -0.031 4.514 4.640 -0.158 0.000 0.211 274 D C 1.221 177.544 176.300 0.038 0.000 0.977 274 D CA 1.071 55.100 54.000 0.048 0.000 0.869 274 D CB -0.330 40.486 40.800 0.027 0.000 1.022 274 D HN 0.332 nan 8.370 nan 0.000 0.461 275 K N -0.246 120.173 120.400 0.032 0.000 2.592 275 K HA -0.182 4.043 4.320 -0.158 0.000 0.196 275 K C 0.133 176.746 176.600 0.023 0.000 1.034 275 K CA 0.475 56.776 56.287 0.024 0.000 0.923 275 K CB -0.326 32.190 32.500 0.026 0.000 0.791 275 K HN 0.098 nan 8.250 nan 0.000 0.530 276 V N 0.287 120.218 119.914 0.028 0.000 2.969 276 V HA 0.103 4.129 4.120 -0.158 0.000 0.304 276 V C -1.564 174.545 176.094 0.024 0.000 1.192 276 V CA -1.037 61.276 62.300 0.022 0.000 0.962 276 V CB 2.255 34.089 31.823 0.019 0.000 1.045 276 V HN -0.028 nan 8.190 nan 0.000 0.428 277 Q N 3.060 122.871 119.800 0.019 0.000 2.293 277 Q HA 0.408 4.653 4.340 -0.158 0.000 0.251 277 Q C -0.872 175.143 176.000 0.026 0.000 0.930 277 Q CA -0.292 55.526 55.803 0.025 0.000 0.893 277 Q CB 1.228 29.985 28.738 0.032 0.000 1.215 277 Q HN 0.685 nan 8.270 nan 0.000 0.425 278 D N 3.012 123.431 120.400 0.032 0.000 2.302 278 D HA 0.272 4.817 4.640 -0.158 0.000 0.248 278 D C -2.113 174.227 176.300 0.066 0.000 1.094 278 D CA -1.452 52.569 54.000 0.034 0.000 0.897 278 D CB 0.477 41.291 40.800 0.022 0.000 1.200 278 D HN 0.132 nan 8.370 nan 0.000 0.429 279 P HA -0.004 nan 4.420 nan 0.000 0.268 279 P C 0.960 178.374 177.300 0.191 0.000 1.208 279 P CA -0.315 62.817 63.100 0.054 0.000 0.777 279 P CB 0.382 32.083 31.700 0.002 0.000 0.875 280 F N 0.506 120.438 119.950 -0.030 0.000 2.192 280 F HA -0.175 4.256 4.527 -0.160 0.000 0.301 280 F C 2.346 178.128 175.800 -0.029 0.000 1.079 280 F CA 1.819 59.798 58.000 -0.034 0.000 1.303 280 F CB -2.055 36.932 39.000 -0.021 0.000 1.024 280 F HN 0.275 nan 8.300 nan 0.000 0.494 281 S N -0.425 115.376 115.700 0.169 0.000 2.474 281 S HA -0.098 4.277 4.470 -0.158 0.000 0.235 281 S C 1.914 176.553 174.600 0.066 0.000 0.997 281 S CA 0.827 59.087 58.200 0.101 0.000 0.949 281 S CB -0.687 62.558 63.200 0.075 0.000 0.766 281 S HN 0.409 nan 8.310 nan 0.000 0.517 282 L N 0.449 121.705 121.223 0.055 0.000 2.265 282 L HA 0.286 4.531 4.340 -0.158 0.000 0.195 282 L C 2.921 179.746 176.870 -0.075 0.000 1.083 282 L CA 0.848 55.701 54.840 0.021 0.000 0.798 282 L CB -0.411 41.670 42.059 0.036 0.000 0.989 282 L HN 0.239 nan 8.230 nan 0.000 0.472 283 R N -0.137 120.315 120.500 -0.080 0.000 2.189 283 R HA -0.069 4.176 4.340 -0.158 0.000 0.218 283 R C 1.436 177.586 176.300 -0.250 0.000 1.074 283 R CA 1.129 57.106 56.100 -0.205 0.000 0.991 283 R CB -0.120 30.131 30.300 -0.082 0.000 0.883 283 R HN 0.364 nan 8.270 nan 0.000 0.457 284 C N 0.759 119.963 119.300 -0.160 0.000 2.780 284 C HA 0.262 4.627 4.460 -0.158 0.000 0.287 284 C C 1.678 176.612 174.990 -0.094 0.000 1.288 284 C CA -0.626 58.292 59.018 -0.166 0.000 1.713 284 C CB -0.347 27.270 27.740 -0.206 0.000 1.955 284 C HN 0.577 nan 8.230 nan 0.000 0.613 285 Q N 1.947 121.678 119.800 -0.114 0.000 2.077 285 Q HA -0.197 4.049 4.340 -0.158 0.000 0.206 285 Q C -0.526 175.489 176.000 0.025 0.000 0.989 285 Q CA 1.998 57.772 55.803 -0.047 0.000 0.853 285 Q CB -0.745 27.877 28.738 -0.193 0.000 0.907 285 Q HN 0.500 nan 8.270 nan 0.000 0.418 286 P HA -0.157 nan 4.420 nan 0.000 0.217 286 P C 0.785 178.111 177.300 0.043 0.000 1.150 286 P CA 1.300 64.409 63.100 0.015 0.000 0.832 286 P CB 0.089 31.646 31.700 -0.239 0.000 0.787 287 Q N -1.049 118.763 119.800 0.020 0.000 2.083 287 Q HA -0.062 4.183 4.340 -0.158 0.000 0.198 287 Q C 2.099 178.126 176.000 0.044 0.000 0.969 287 Q CA 1.197 57.018 55.803 0.029 0.000 0.838 287 Q CB -1.161 27.566 28.738 -0.018 0.000 0.900 287 Q HN 0.098 nan 8.270 nan 0.000 0.436 288 V N -0.237 119.706 119.914 0.048 0.000 2.331 288 V HA -0.157 3.868 4.120 -0.158 0.000 0.242 288 V C 1.972 178.134 176.094 0.114 0.000 1.034 288 V CA 1.222 63.563 62.300 0.069 0.000 1.027 288 V CB -0.367 31.494 31.823 0.063 0.000 0.667 288 V HN 0.386 nan 8.190 nan 0.000 0.457 289 M N 0.625 120.318 119.600 0.155 0.000 2.229 289 M HA -0.045 4.340 4.480 -0.158 0.000 0.264 289 M C 2.300 178.770 176.300 0.284 0.000 1.063 289 M CA 1.880 57.319 55.300 0.231 0.000 1.114 289 M CB -1.730 31.013 32.600 0.238 0.000 1.387 289 M HN 0.452 nan 8.290 nan 0.000 0.420 290 G N 0.031 108.955 108.800 0.206 0.000 2.418 290 G HA2 -0.095 3.771 3.960 -0.158 0.000 0.217 290 G HA3 -0.095 3.771 3.960 -0.158 0.000 0.217 290 G C 1.666 176.630 174.900 0.106 0.000 1.158 290 G CA 1.179 46.373 45.100 0.156 0.000 0.771 290 G HN 0.535 nan 8.290 nan 0.000 0.545 291 A N -0.027 122.847 122.820 0.091 0.000 1.933 291 A HA -0.082 4.143 4.320 -0.158 0.000 0.218 291 A C 2.574 180.195 177.584 0.063 0.000 1.175 291 A CA 1.793 53.867 52.037 0.062 0.000 0.628 291 A CB -0.968 18.064 19.000 0.053 0.000 0.814 291 A HN 0.429 nan 8.150 nan 0.000 0.444 292 C N -1.372 117.988 119.300 0.099 0.000 2.429 292 C HA -0.064 4.301 4.460 -0.158 0.000 0.277 292 C C 2.514 177.535 174.990 0.052 0.000 1.262 292 C CA 1.110 60.190 59.018 0.103 0.000 1.733 292 C CB -1.400 26.444 27.740 0.173 0.000 2.010 292 C HN 0.676 nan 8.230 nan 0.000 0.483 293 L N 1.038 122.283 121.223 0.036 0.000 2.046 293 L HA -0.104 4.142 4.340 -0.158 0.000 0.208 293 L C 2.508 179.323 176.870 -0.091 0.000 1.077 293 L CA 2.172 56.920 54.840 -0.154 0.000 0.747 293 L CB -1.251 40.672 42.059 -0.227 0.000 0.896 293 L HN 0.276 nan 8.230 nan 0.000 0.432 294 T N -0.807 113.730 114.554 -0.028 0.000 2.708 294 T HA -0.285 3.970 4.350 -0.158 0.000 0.266 294 T C 1.734 176.422 174.700 -0.021 0.000 1.037 294 T CA 1.758 63.845 62.100 -0.022 0.000 1.146 294 T CB -0.227 68.641 68.868 -0.000 0.000 0.865 294 T HN 0.521 nan 8.240 nan 0.000 0.435 295 Q N 0.837 120.632 119.800 -0.007 0.000 2.112 295 Q HA -0.176 4.069 4.340 -0.158 0.000 0.206 295 Q C 2.252 178.241 176.000 -0.018 0.000 0.987 295 Q CA 1.723 57.524 55.803 -0.005 0.000 0.858 295 Q CB -0.346 28.400 28.738 0.012 0.000 0.905 295 Q HN 0.621 nan 8.270 nan 0.000 0.420 296 L N -1.534 119.670 121.223 -0.032 0.000 2.240 296 L HA 0.100 4.345 4.340 -0.158 0.000 0.211 296 L C 2.027 178.865 176.870 -0.054 0.000 1.106 296 L CA 1.190 56.005 54.840 -0.042 0.000 0.793 296 L CB -0.384 41.647 42.059 -0.047 0.000 0.927 296 L HN -0.024 nan 8.230 nan 0.000 0.446 297 R N 0.108 120.570 120.500 -0.063 0.000 2.081 297 R HA -0.111 4.134 4.340 -0.158 0.000 0.235 297 R C 2.364 178.642 176.300 -0.036 0.000 1.131 297 R CA 1.909 57.978 56.100 -0.053 0.000 0.960 297 R CB -0.535 29.732 30.300 -0.055 0.000 0.856 297 R HN 0.573 nan 8.270 nan 0.000 0.436 298 Q N 0.137 119.919 119.800 -0.029 0.000 2.096 298 Q HA -0.173 4.072 4.340 -0.158 0.000 0.204 298 Q C 2.242 178.226 176.000 -0.025 0.000 0.982 298 Q CA 1.773 57.562 55.803 -0.023 0.000 0.850 298 Q CB -0.226 28.502 28.738 -0.017 0.000 0.901 298 Q HN 0.387 nan 8.270 nan 0.000 0.422 299 A N 1.075 123.877 122.820 -0.029 0.000 1.902 299 A HA -0.113 4.113 4.320 -0.158 0.000 0.217 299 A C 2.313 179.870 177.584 -0.046 0.000 1.181 299 A CA 1.602 53.618 52.037 -0.035 0.000 0.623 299 A CB -0.838 18.139 19.000 -0.038 0.000 0.818 299 A HN 0.404 nan 8.150 nan 0.000 0.443 300 A N 0.301 123.093 122.820 -0.048 0.000 1.930 300 A HA -0.138 4.087 4.320 -0.158 0.000 0.217 300 A C 1.967 179.532 177.584 -0.031 0.000 1.175 300 A CA 1.927 53.935 52.037 -0.048 0.000 0.627 300 A CB -0.557 18.421 19.000 -0.037 0.000 0.815 300 A HN 0.766 nan 8.150 nan 0.000 0.443 301 E N -0.104 120.081 120.200 -0.025 0.000 2.077 301 E HA -0.147 4.108 4.350 -0.158 0.000 0.193 301 E C 1.610 178.199 176.600 -0.018 0.000 0.989 301 E CA 1.821 58.211 56.400 -0.017 0.000 0.800 301 E CB -0.441 29.250 29.700 -0.016 0.000 0.746 301 E HN 0.215 nan 8.360 nan 0.000 0.452 302 V N 1.038 120.939 119.914 -0.022 0.000 2.358 302 V HA -0.201 3.824 4.120 -0.158 0.000 0.246 302 V C 2.459 178.538 176.094 -0.023 0.000 1.047 302 V CA 1.643 63.930 62.300 -0.021 0.000 1.035 302 V CB -0.427 31.384 31.823 -0.020 0.000 0.658 302 V HN 0.349 nan 8.190 nan 0.000 0.452 303 L N 0.246 121.447 121.223 -0.035 0.000 2.156 303 L HA 0.005 4.250 4.340 -0.158 0.000 0.208 303 L C 2.589 179.442 176.870 -0.029 0.000 1.095 303 L CA 1.416 56.229 54.840 -0.045 0.000 0.770 303 L CB -1.049 40.959 42.059 -0.086 0.000 0.914 303 L HN 0.453 nan 8.230 nan 0.000 0.439 304 G N 0.432 109.221 108.800 -0.018 0.000 2.402 304 G HA2 -0.171 3.694 3.960 -0.158 0.000 0.216 304 G HA3 -0.171 3.694 3.960 -0.158 0.000 0.216 304 G C 1.555 176.458 174.900 0.006 0.000 1.162 304 G CA 0.265 45.368 45.100 0.004 0.000 0.777 304 G HN 0.112 nan 8.290 nan 0.000 0.539 305 I N 1.085 121.654 120.570 -0.001 0.000 2.179 305 I HA -0.132 3.943 4.170 -0.158 0.000 0.242 305 I C 2.563 178.680 176.117 -0.001 0.000 1.088 305 I CA 1.546 62.845 61.300 -0.001 0.000 1.357 305 I CB -0.923 37.072 38.000 -0.008 0.000 1.051 305 I HN 0.232 nan 8.210 nan 0.000 0.409 306 E N 1.208 121.406 120.200 -0.005 0.000 2.204 306 E HA -0.111 4.144 4.350 -0.158 0.000 0.194 306 E C 2.127 178.731 176.600 0.006 0.000 0.989 306 E CA 1.218 57.616 56.400 -0.002 0.000 0.824 306 E CB -0.114 29.582 29.700 -0.007 0.000 0.756 306 E HN 0.399 nan 8.360 nan 0.000 0.477 307 A N 0.430 123.256 122.820 0.010 0.000 2.070 307 A HA -0.140 4.085 4.320 -0.158 0.000 0.220 307 A C 1.658 179.261 177.584 0.032 0.000 1.159 307 A CA 1.476 53.528 52.037 0.024 0.000 0.656 307 A CB -0.280 18.740 19.000 0.033 0.000 0.800 307 A HN 0.215 nan 8.150 nan 0.000 0.453 308 N N -0.621 118.095 118.700 0.027 0.000 2.205 308 N HA 0.241 4.886 4.740 -0.158 0.000 0.201 308 N C 0.370 175.896 175.510 0.027 0.000 1.128 308 N CA 0.640 53.710 53.050 0.033 0.000 0.867 308 N CB 0.251 38.758 38.487 0.032 0.000 0.996 308 N HN 0.414 nan 8.380 nan 0.000 0.503 309 A N 0.787 123.615 122.820 0.014 0.000 2.407 309 A HA 0.300 4.526 4.320 -0.158 0.000 0.248 309 A C 0.466 178.051 177.584 0.002 0.000 1.082 309 A CA -0.224 51.811 52.037 -0.004 0.000 0.785 309 A CB 0.514 19.507 19.000 -0.011 0.000 1.020 309 A HN -0.017 nan 8.150 nan 0.000 0.489 310 V N 3.166 123.061 119.914 -0.033 0.000 2.381 310 V HA 0.161 4.186 4.120 -0.158 0.000 0.257 310 V C 1.149 177.231 176.094 -0.019 0.000 1.057 310 V CA 1.036 63.319 62.300 -0.028 0.000 1.013 310 V CB 0.102 31.848 31.823 -0.128 0.000 1.069 310 V HN 1.057 nan 8.190 nan 0.000 0.484 311 S N 1.353 117.067 115.700 0.024 0.000 2.629 311 S HA 0.123 4.499 4.470 -0.158 0.000 0.236 311 S C 0.419 175.083 174.600 0.106 0.000 1.010 311 S CA -0.525 57.701 58.200 0.044 0.000 0.981 311 S CB -0.018 63.214 63.200 0.052 0.000 0.919 311 S HN 0.808 nan 8.310 nan 0.000 0.514 312 D N 1.716 122.178 120.400 0.103 0.000 2.469 312 D HA 0.420 4.966 4.640 -0.158 0.000 0.278 312 D C -0.263 176.152 176.300 0.191 0.000 1.231 312 D CA -0.478 53.614 54.000 0.155 0.000 1.075 312 D CB 0.154 41.014 40.800 0.099 0.000 1.121 312 D HN 0.235 nan 8.370 nan 0.000 0.571 313 N N -1.527 117.299 118.700 0.209 0.000 2.928 313 N HA 0.287 4.932 4.740 -0.158 0.000 0.247 313 N C -2.995 172.623 175.510 0.180 0.000 1.141 313 N CA -1.040 52.158 53.050 0.247 0.000 0.977 313 N CB 2.135 40.929 38.487 0.511 0.000 1.663 313 N HN 0.080 nan 8.380 nan 0.000 0.509 314 P HA 0.261 nan 4.420 nan 0.000 0.274 314 P C -0.701 176.635 177.300 0.059 0.000 1.246 314 P CA -0.283 62.912 63.100 0.159 0.000 0.795 314 P CB 1.021 32.821 31.700 0.167 0.000 1.006 315 L N 0.504 121.738 121.223 0.018 0.000 2.360 315 L HA 0.450 4.696 4.340 -0.158 0.000 0.271 315 L C 0.066 176.699 176.870 -0.395 0.000 1.057 315 L CA -1.213 53.506 54.840 -0.202 0.000 0.803 315 L CB 1.530 43.408 42.059 -0.302 0.000 1.207 315 L HN 0.072 nan 8.230 nan 0.000 0.445 316 V N 2.293 121.923 119.914 -0.473 0.000 2.384 316 V HA 0.302 4.327 4.120 -0.158 0.000 0.287 316 V C -0.687 175.128 176.094 -0.465 0.000 1.020 316 V CA -0.259 61.844 62.300 -0.328 0.000 0.850 316 V CB 1.178 32.913 31.823 -0.147 0.000 0.987 316 V HN 0.392 nan 8.190 nan 0.000 0.436 317 F N 3.486 123.506 119.950 0.116 0.000 2.319 317 F HA 0.525 4.957 4.527 -0.159 0.000 0.356 317 F C 1.267 177.091 175.800 0.040 0.000 1.100 317 F CA -0.460 57.608 58.000 0.115 0.000 1.220 317 F CB 1.011 40.091 39.000 0.134 0.000 1.506 317 F HN 0.578 nan 8.300 nan 0.000 0.512 318 A N 1.867 124.735 122.820 0.080 0.000 1.933 318 A HA -0.066 4.160 4.320 -0.158 0.000 0.218 318 A C 2.439 180.053 177.584 0.049 0.000 1.175 318 A CA 1.796 53.852 52.037 0.031 0.000 0.628 318 A CB -0.676 18.303 19.000 -0.036 0.000 0.814 318 A HN 0.636 nan 8.150 nan 0.000 0.444 319 A N -0.370 122.487 122.820 0.062 0.000 1.948 319 A HA -0.186 4.040 4.320 -0.158 0.000 0.220 319 A C 1.852 179.473 177.584 0.063 0.000 1.177 319 A CA 2.117 54.186 52.037 0.054 0.000 0.636 319 A CB -0.351 18.686 19.000 0.062 0.000 0.815 319 A HN 0.534 nan 8.150 nan 0.000 0.449 320 E N -2.438 117.819 120.200 0.096 0.000 2.431 320 E HA 0.337 4.592 4.350 -0.158 0.000 0.200 320 E C 1.212 177.858 176.600 0.076 0.000 0.995 320 E CA 0.719 57.165 56.400 0.076 0.000 0.915 320 E CB 0.229 29.974 29.700 0.076 0.000 0.930 320 E HN 0.751 nan 8.360 nan 0.000 0.496 321 G N 1.002 109.856 108.800 0.090 0.000 2.159 321 G HA2 -0.221 3.645 3.960 -0.158 0.000 0.256 321 G HA3 -0.221 3.645 3.960 -0.158 0.000 0.256 321 G C -0.462 174.496 174.900 0.097 0.000 0.977 321 G CA 0.208 45.352 45.100 0.073 0.000 0.652 321 G HN 0.189 nan 8.290 nan 0.000 0.531 322 D N -0.104 120.389 120.400 0.156 0.000 2.175 322 D HA 0.581 5.127 4.640 -0.158 0.000 0.248 322 D C 0.123 176.566 176.300 0.238 0.000 1.047 322 D CA -0.171 53.940 54.000 0.184 0.000 0.883 322 D CB 2.219 43.137 40.800 0.196 0.000 1.180 322 D HN 0.096 nan 8.370 nan 0.000 0.438 323 V N 3.010 123.032 119.914 0.181 0.000 2.540 323 V HA 0.491 4.516 4.120 -0.158 0.000 0.302 323 V C 0.059 176.276 176.094 0.205 0.000 1.035 323 V CA -0.661 61.735 62.300 0.160 0.000 0.873 323 V CB 1.712 33.587 31.823 0.086 0.000 0.992 323 V HN 0.378 nan 8.190 nan 0.000 0.428 324 I N 2.888 123.609 120.570 0.252 0.000 2.534 324 I HA 0.348 4.424 4.170 -0.158 0.000 0.288 324 I C -0.154 176.102 176.117 0.232 0.000 1.077 324 I CA -0.416 61.037 61.300 0.255 0.000 1.051 324 I CB 2.294 40.486 38.000 0.319 0.000 1.234 324 I HN 0.557 nan 8.210 nan 0.000 0.425 325 S N 3.814 119.643 115.700 0.214 0.000 2.465 325 S HA 0.722 5.097 4.470 -0.158 0.000 0.279 325 S C 0.110 174.806 174.600 0.159 0.000 1.201 325 S CA -0.141 58.201 58.200 0.237 0.000 1.053 325 S CB 0.588 63.946 63.200 0.263 0.000 0.953 325 S HN 0.857 nan 8.310 nan 0.000 0.488 326 G N 2.403 111.287 108.800 0.141 0.000 3.247 326 G HA2 0.626 4.492 3.960 -0.158 0.000 0.226 326 G HA3 0.626 4.492 3.960 -0.158 0.000 0.226 326 G C 0.109 174.947 174.900 -0.105 0.000 1.220 326 G CA -0.248 44.870 45.100 0.029 0.000 0.875 326 G HN 0.951 nan 8.290 nan 0.000 0.606 327 G N -0.303 108.293 108.800 -0.340 0.000 4.683 327 G HA2 0.233 4.099 3.960 -0.158 0.000 0.273 327 G HA3 0.233 4.099 3.960 -0.158 0.000 0.273 327 G C 0.246 174.590 174.900 -0.928 0.000 1.065 327 G CA -0.159 44.411 45.100 -0.884 0.000 0.837 327 G HN 0.265 nan 8.290 nan 0.000 0.526 328 N N 0.852 119.178 118.700 -0.622 0.000 2.512 328 N HA -0.035 4.610 4.740 -0.158 0.000 0.183 328 N C 1.682 177.069 175.510 -0.206 0.000 1.073 328 N CA 0.304 53.172 53.050 -0.303 0.000 0.911 328 N CB -0.234 38.173 38.487 -0.134 0.000 0.964 328 N HN 0.596 nan 8.380 nan 0.000 0.447 329 F N -0.712 119.285 119.950 0.078 0.000 2.604 329 F HA 0.089 4.521 4.527 -0.160 0.000 0.298 329 F C 1.000 176.841 175.800 0.069 0.000 1.131 329 F CA -0.035 57.999 58.000 0.057 0.000 1.457 329 F CB -1.181 37.846 39.000 0.046 0.000 1.095 329 F HN 0.008 nan 8.300 nan 0.000 0.574 330 H N 1.856 120.939 119.070 0.021 0.000 2.944 330 H HA 0.494 4.954 4.556 -0.160 0.000 0.278 330 H C 0.459 175.822 175.328 0.057 0.000 1.083 330 H CA -0.299 55.824 56.048 0.126 0.000 1.479 330 H CB 1.331 31.128 29.762 0.057 0.000 1.486 330 H HN 0.231 nan 8.280 nan 0.000 0.493 331 A N 4.497 127.428 122.820 0.185 0.000 2.359 331 A HA 0.012 4.237 4.320 -0.158 0.000 0.240 331 A C 1.967 179.662 177.584 0.184 0.000 1.306 331 A CA 0.161 52.279 52.037 0.135 0.000 0.898 331 A CB -0.347 18.670 19.000 0.030 0.000 0.956 331 A HN 0.812 nan 8.150 nan 0.000 0.497 332 E N 1.748 122.185 120.200 0.394 0.000 2.108 332 E HA -0.198 4.058 4.350 -0.158 0.000 0.203 332 E C -0.514 176.150 176.600 0.107 0.000 1.022 332 E CA 2.606 59.159 56.400 0.254 0.000 0.823 332 E CB -0.564 29.242 29.700 0.177 0.000 0.744 332 E HN 0.528 nan 8.360 nan 0.000 0.456 333 P HA -0.102 nan 4.420 nan 0.000 0.219 333 P C 1.358 178.669 177.300 0.019 0.000 1.150 333 P CA 1.025 64.140 63.100 0.025 0.000 0.814 333 P CB 0.085 31.789 31.700 0.006 0.000 0.787 334 V N 1.051 120.979 119.914 0.024 0.000 2.358 334 V HA -0.180 3.845 4.120 -0.158 0.000 0.246 334 V C 2.897 178.994 176.094 0.006 0.000 1.047 334 V CA 2.098 64.401 62.300 0.004 0.000 1.035 334 V CB -1.728 30.092 31.823 -0.004 0.000 0.658 334 V HN 0.095 nan 8.190 nan 0.000 0.452 335 A N -0.431 122.403 122.820 0.024 0.000 1.933 335 A HA -0.206 4.020 4.320 -0.158 0.000 0.218 335 A C 2.239 179.838 177.584 0.025 0.000 1.175 335 A CA 2.086 54.137 52.037 0.024 0.000 0.628 335 A CB -0.461 18.567 19.000 0.046 0.000 0.814 335 A HN 0.506 nan 8.150 nan 0.000 0.444 336 M N -0.759 118.858 119.600 0.027 0.000 2.200 336 M HA -0.068 4.317 4.480 -0.158 0.000 0.265 336 M C 2.516 178.818 176.300 0.003 0.000 1.066 336 M CA 1.148 56.457 55.300 0.015 0.000 1.127 336 M CB -0.390 32.218 32.600 0.014 0.000 1.379 336 M HN 0.471 nan 8.290 nan 0.000 0.420 337 A N 0.684 123.502 122.820 -0.002 0.000 1.902 337 A HA -0.072 4.153 4.320 -0.158 0.000 0.217 337 A C 2.377 179.953 177.584 -0.014 0.000 1.181 337 A CA 1.985 54.014 52.037 -0.013 0.000 0.623 337 A CB -0.831 18.155 19.000 -0.023 0.000 0.818 337 A HN 0.486 nan 8.150 nan 0.000 0.443 338 A N -0.083 122.731 122.820 -0.011 0.000 1.873 338 A HA -0.145 4.080 4.320 -0.158 0.000 0.215 338 A C 1.780 179.366 177.584 0.002 0.000 1.186 338 A CA 1.749 53.779 52.037 -0.011 0.000 0.616 338 A CB -0.560 18.428 19.000 -0.019 0.000 0.823 338 A HN 0.440 nan 8.150 nan 0.000 0.442 339 D N 0.353 120.758 120.400 0.010 0.000 2.149 339 D HA -0.139 4.407 4.640 -0.158 0.000 0.198 339 D C 1.594 177.897 176.300 0.005 0.000 0.990 339 D CA 1.194 55.202 54.000 0.012 0.000 0.839 339 D CB -0.382 40.420 40.800 0.004 0.000 0.948 339 D HN 0.368 nan 8.370 nan 0.000 0.460 340 N N 0.616 119.317 118.700 0.001 0.000 2.069 340 N HA -0.107 4.539 4.740 -0.158 0.000 0.191 340 N C 2.101 177.616 175.510 0.009 0.000 1.031 340 N CA 0.495 53.546 53.050 0.002 0.000 0.852 340 N CB -0.591 37.894 38.487 -0.004 0.000 1.018 340 N HN 0.249 nan 8.380 nan 0.000 0.423 341 L N 0.680 121.907 121.223 0.007 0.000 2.191 341 L HA -0.107 4.138 4.340 -0.158 0.000 0.212 341 L C 2.342 179.234 176.870 0.037 0.000 1.103 341 L CA 0.878 55.729 54.840 0.019 0.000 0.769 341 L CB -0.455 41.610 42.059 0.010 0.000 0.908 341 L HN 0.126 nan 8.230 nan 0.000 0.438 342 A N 0.489 123.328 122.820 0.032 0.000 1.883 342 A HA -0.184 4.042 4.320 -0.158 0.000 0.217 342 A C 2.231 179.842 177.584 0.044 0.000 1.186 342 A CA 1.527 53.589 52.037 0.042 0.000 0.624 342 A CB -0.707 18.315 19.000 0.038 0.000 0.822 342 A HN 0.384 nan 8.150 nan 0.000 0.444 343 L N -0.907 120.336 121.223 0.034 0.000 2.079 343 L HA -0.210 4.036 4.340 -0.158 0.000 0.210 343 L C 3.033 179.934 176.870 0.050 0.000 1.081 343 L CA 1.168 56.031 54.840 0.037 0.000 0.752 343 L CB -0.721 41.354 42.059 0.027 0.000 0.896 343 L HN 0.445 nan 8.230 nan 0.000 0.433 344 A N 0.342 123.194 122.820 0.053 0.000 1.929 344 A HA -0.097 4.128 4.320 -0.158 0.000 0.216 344 A C 2.222 179.858 177.584 0.087 0.000 1.176 344 A CA 1.206 53.286 52.037 0.072 0.000 0.628 344 A CB -0.506 18.534 19.000 0.067 0.000 0.816 344 A HN 0.335 nan 8.150 nan 0.000 0.444 345 I N -0.234 120.386 120.570 0.083 0.000 2.252 345 I HA -0.235 3.841 4.170 -0.158 0.000 0.245 345 I C 2.958 179.124 176.117 0.081 0.000 1.102 345 I CA 0.892 62.248 61.300 0.093 0.000 1.385 345 I CB -0.335 37.726 38.000 0.102 0.000 1.064 345 I HN 0.345 nan 8.210 nan 0.000 0.414 346 A N 0.488 123.351 122.820 0.071 0.000 1.883 346 A HA -0.212 4.013 4.320 -0.158 0.000 0.217 346 A C 2.250 179.873 177.584 0.065 0.000 1.186 346 A CA 1.668 53.744 52.037 0.064 0.000 0.624 346 A CB -0.423 18.610 19.000 0.056 0.000 0.822 346 A HN 0.338 nan 8.150 nan 0.000 0.444 347 E N -0.412 119.829 120.200 0.068 0.000 2.216 347 E HA -0.024 4.231 4.350 -0.158 0.000 0.192 347 E C 1.935 178.582 176.600 0.078 0.000 0.988 347 E CA 0.510 56.952 56.400 0.070 0.000 0.834 347 E CB -0.269 29.472 29.700 0.069 0.000 0.772 347 E HN 0.736 nan 8.360 nan 0.000 0.479 348 I N 0.640 121.262 120.570 0.087 0.000 2.226 348 I HA -0.202 3.874 4.170 -0.158 0.000 0.245 348 I C 2.442 178.601 176.117 0.070 0.000 1.100 348 I CA 1.439 62.790 61.300 0.084 0.000 1.374 348 I CB -0.407 37.649 38.000 0.093 0.000 1.057 348 I HN 0.099 nan 8.210 nan 0.000 0.413 349 G N -0.621 108.220 108.800 0.068 0.000 2.403 349 G HA2 -0.255 3.610 3.960 -0.158 0.000 0.216 349 G HA3 -0.255 3.610 3.960 -0.158 0.000 0.216 349 G C 1.753 176.690 174.900 0.061 0.000 1.154 349 G CA 0.906 46.044 45.100 0.063 0.000 0.784 349 G HN 0.393 nan 8.290 nan 0.000 0.538 350 S N -0.015 115.721 115.700 0.061 0.000 2.359 350 S HA -0.113 4.262 4.470 -0.158 0.000 0.224 350 S C 2.349 176.987 174.600 0.062 0.000 1.035 350 S CA 1.494 59.729 58.200 0.059 0.000 1.018 350 S CB -0.293 62.941 63.200 0.058 0.000 0.876 350 S HN 0.181 nan 8.310 nan 0.000 0.448 351 L N 1.447 122.711 121.223 0.068 0.000 2.093 351 L HA 0.053 4.299 4.340 -0.158 0.000 0.208 351 L C 2.660 179.573 176.870 0.071 0.000 1.085 351 L CA 2.194 57.078 54.840 0.073 0.000 0.755 351 L CB -1.071 41.037 42.059 0.080 0.000 0.904 351 L HN 0.450 nan 8.230 nan 0.000 0.435 352 S N -1.100 114.642 115.700 0.070 0.000 2.368 352 S HA -0.219 4.156 4.470 -0.158 0.000 0.224 352 S C 2.083 176.724 174.600 0.069 0.000 1.029 352 S CA 1.301 59.544 58.200 0.070 0.000 0.988 352 S CB -0.472 62.768 63.200 0.067 0.000 0.838 352 S HN 0.569 nan 8.310 nan 0.000 0.462 353 E N 0.978 121.217 120.200 0.064 0.000 2.085 353 E HA -0.160 4.095 4.350 -0.158 0.000 0.194 353 E C 2.157 178.790 176.600 0.055 0.000 0.994 353 E CA 0.930 57.365 56.400 0.060 0.000 0.801 353 E CB -0.181 29.550 29.700 0.053 0.000 0.743 353 E HN 0.349 nan 8.360 nan 0.000 0.453 354 R N 0.292 120.824 120.500 0.053 0.000 2.115 354 R HA -0.008 4.237 4.340 -0.158 0.000 0.230 354 R C 2.425 178.751 176.300 0.043 0.000 1.111 354 R CA 0.635 56.762 56.100 0.045 0.000 0.976 354 R CB -0.482 29.847 30.300 0.047 0.000 0.870 354 R HN 0.225 nan 8.270 nan 0.000 0.445 355 R N 0.200 120.731 120.500 0.052 0.000 2.081 355 R HA -0.016 4.229 4.340 -0.158 0.000 0.235 355 R C 2.377 178.702 176.300 0.041 0.000 1.131 355 R CA 1.160 57.289 56.100 0.048 0.000 0.960 355 R CB -0.370 29.968 30.300 0.062 0.000 0.856 355 R HN 0.178 nan 8.270 nan 0.000 0.436 356 I N 0.004 120.607 120.570 0.055 0.000 2.179 356 I HA -0.300 3.775 4.170 -0.158 0.000 0.242 356 I C 2.601 178.745 176.117 0.044 0.000 1.088 356 I CA 1.229 62.565 61.300 0.060 0.000 1.357 356 I CB -0.357 37.695 38.000 0.087 0.000 1.051 356 I HN 0.130 nan 8.210 nan 0.000 0.409 357 S N 0.834 116.560 115.700 0.043 0.000 2.382 357 S HA -0.174 4.201 4.470 -0.158 0.000 0.228 357 S C 2.086 176.685 174.600 -0.001 0.000 1.027 357 S CA 1.164 59.384 58.200 0.033 0.000 0.991 357 S CB -0.383 62.839 63.200 0.036 0.000 0.823 357 S HN 0.397 nan 8.310 nan 0.000 0.469 358 L N 0.750 121.970 121.223 -0.005 0.000 2.012 358 L HA -0.104 4.142 4.340 -0.158 0.000 0.210 358 L C 2.409 179.246 176.870 -0.054 0.000 1.073 358 L CA 1.802 56.627 54.840 -0.025 0.000 0.748 358 L CB -0.289 41.765 42.059 -0.009 0.000 0.891 358 L HN 0.409 nan 8.230 nan 0.000 0.431 359 M N -1.255 118.316 119.600 -0.048 0.000 2.460 359 M HA -0.178 4.207 4.480 -0.158 0.000 0.263 359 M C 1.717 177.938 176.300 -0.130 0.000 1.071 359 M CA 1.036 56.286 55.300 -0.084 0.000 1.096 359 M CB -0.071 32.482 32.600 -0.078 0.000 1.408 359 M HN 0.345 nan 8.290 nan 0.000 0.463 360 M N -0.800 118.727 119.600 -0.122 0.000 2.506 360 M HA 0.059 4.444 4.480 -0.158 0.000 0.260 360 M C 0.263 176.272 176.300 -0.486 0.000 1.104 360 M CA 0.670 55.821 55.300 -0.249 0.000 1.112 360 M CB -0.886 31.666 32.600 -0.080 0.000 1.401 360 M HN -0.012 nan 8.290 nan 0.000 0.473 361 D N 1.714 121.946 120.400 -0.280 0.000 2.396 361 D HA 0.123 4.668 4.640 -0.158 0.000 0.225 361 D C 0.845 177.011 176.300 -0.224 0.000 1.121 361 D CA 0.073 53.923 54.000 -0.250 0.000 0.853 361 D CB 1.102 41.838 40.800 -0.107 0.000 1.043 361 D HN 0.044 nan 8.370 nan 0.000 0.500 362 K N 2.165 122.376 120.400 -0.314 0.000 2.281 362 K HA -0.180 4.046 4.320 -0.158 0.000 0.203 362 K C 0.738 177.166 176.600 -0.286 0.000 1.046 362 K CA 1.048 57.146 56.287 -0.315 0.000 0.938 362 K CB 0.085 32.345 32.500 -0.400 0.000 0.737 362 K HN 0.584 nan 8.250 nan 0.000 0.458 363 H N -1.368 117.644 119.070 -0.096 0.000 2.551 363 H HA 0.093 4.554 4.556 -0.158 0.000 0.266 363 H C 1.389 176.679 175.328 -0.064 0.000 0.964 363 H CA 0.812 56.819 56.048 -0.069 0.000 1.180 363 H CB 0.389 30.115 29.762 -0.060 0.000 1.408 363 H HN 0.165 nan 8.280 nan 0.000 0.563 364 M N -1.419 118.189 119.600 0.013 0.000 2.393 364 M HA 0.136 4.521 4.480 -0.158 0.000 0.270 364 M C 1.827 178.101 176.300 -0.043 0.000 1.127 364 M CA 0.320 55.613 55.300 -0.012 0.000 1.104 364 M CB 0.619 33.208 32.600 -0.018 0.000 1.523 364 M HN 0.088 nan 8.290 nan 0.000 0.546 365 S N 0.083 115.739 115.700 -0.072 0.000 2.478 365 S HA 0.032 4.407 4.470 -0.158 0.000 0.222 365 S C 1.028 175.579 174.600 -0.081 0.000 1.008 365 S CA 0.053 58.204 58.200 -0.082 0.000 0.928 365 S CB -0.318 62.815 63.200 -0.112 0.000 0.781 365 S HN 0.574 nan 8.310 nan 0.000 0.518 366 Q N 0.330 120.083 119.800 -0.079 0.000 2.461 366 Q HA -0.155 4.090 4.340 -0.158 0.000 0.273 366 Q C -0.841 175.113 176.000 -0.076 0.000 1.163 366 Q CA 0.776 56.535 55.803 -0.074 0.000 0.929 366 Q CB -1.879 26.816 28.738 -0.072 0.000 1.334 366 Q HN 0.635 nan 8.270 nan 0.000 0.499 367 L N -1.251 119.918 121.223 -0.091 0.000 2.303 367 L HA 0.637 4.882 4.340 -0.158 0.000 0.256 367 L C -2.216 174.597 176.870 -0.095 0.000 1.034 367 L CA -2.628 52.163 54.840 -0.082 0.000 0.832 367 L CB 1.369 43.375 42.059 -0.089 0.000 1.403 367 L HN -0.231 nan 8.230 nan 0.000 0.419 368 P HA 0.074 nan 4.420 nan 0.000 0.267 368 P C -2.548 174.692 177.300 -0.099 0.000 1.200 368 P CA -0.852 62.214 63.100 -0.056 0.000 0.772 368 P CB -0.406 31.295 31.700 0.002 0.000 0.855 369 P HA -0.028 nan 4.420 nan 0.000 0.265 369 P C -0.032 177.204 177.300 -0.106 0.000 1.193 369 P CA 0.354 63.289 63.100 -0.275 0.000 0.765 369 P CB -0.222 31.378 31.700 -0.166 0.000 0.823 370 F N 1.065 121.004 119.950 -0.019 0.000 3.093 370 F HA -0.257 4.175 4.527 -0.159 0.000 0.283 370 F C 1.165 176.960 175.800 -0.008 0.000 0.848 370 F CA 0.226 58.228 58.000 0.004 0.000 1.059 370 F CB -2.300 36.721 39.000 0.036 0.000 1.191 370 F HN 0.247 nan 8.300 nan 0.000 0.514 371 L N -2.287 118.940 121.223 0.007 0.000 3.865 371 L HA -0.230 4.015 4.340 -0.158 0.000 0.408 371 L C -0.152 176.746 176.870 0.047 0.000 1.209 371 L CA 0.507 55.301 54.840 -0.078 0.000 0.940 371 L CB -1.700 40.134 42.059 -0.375 0.000 1.971 371 L HN 0.269 nan 8.230 nan 0.000 0.899 372 V N -0.158 119.836 119.914 0.135 0.000 2.888 372 V HA 0.490 4.515 4.120 -0.158 0.000 0.309 372 V C -0.102 176.086 176.094 0.157 0.000 1.114 372 V CA -0.562 61.860 62.300 0.203 0.000 0.940 372 V CB 2.399 34.404 31.823 0.303 0.000 1.021 372 V HN 0.274 nan 8.190 nan 0.000 0.426 373 E N 3.839 124.131 120.200 0.153 0.000 2.398 373 E HA 0.279 4.534 4.350 -0.158 0.000 0.263 373 E C 0.264 176.930 176.600 0.109 0.000 1.046 373 E CA 0.670 57.139 56.400 0.116 0.000 0.908 373 E CB -0.075 29.694 29.700 0.116 0.000 0.963 373 E HN 0.785 nan 8.360 nan 0.000 0.431 374 N N 0.798 119.548 118.700 0.083 0.000 2.708 374 N HA -0.219 4.426 4.740 -0.158 0.000 0.255 374 N C 0.606 176.168 175.510 0.086 0.000 1.046 374 N CA 0.008 53.102 53.050 0.073 0.000 0.715 374 N CB -1.126 37.399 38.487 0.063 0.000 0.895 374 N HN 0.715 nan 8.380 nan 0.000 0.545 375 G N -0.045 108.813 108.800 0.097 0.000 2.598 375 G HA2 -0.017 3.848 3.960 -0.158 0.000 0.215 375 G HA3 -0.017 3.848 3.960 -0.158 0.000 0.215 375 G C 1.456 176.412 174.900 0.092 0.000 1.131 375 G CA 0.679 45.850 45.100 0.120 0.000 0.785 375 G HN 0.582 nan 8.290 nan 0.000 0.539 376 G N -0.013 108.829 108.800 0.069 0.000 2.462 376 G HA2 -0.049 3.817 3.960 -0.158 0.000 0.220 376 G HA3 -0.049 3.817 3.960 -0.158 0.000 0.220 376 G C 1.137 176.064 174.900 0.044 0.000 1.121 376 G CA 1.344 46.476 45.100 0.053 0.000 0.758 376 G HN 0.367 nan 8.290 nan 0.000 0.559 377 V N 0.005 119.949 119.914 0.049 0.000 3.382 377 V HA 0.229 4.254 4.120 -0.158 0.000 0.296 377 V C -0.163 175.963 176.094 0.053 0.000 1.529 377 V CA -0.447 61.877 62.300 0.041 0.000 1.048 377 V CB 0.226 32.069 31.823 0.033 0.000 0.878 377 V HN 0.198 nan 8.190 nan 0.000 0.442 378 N N -0.307 118.439 118.700 0.076 0.000 2.314 378 N HA 0.393 5.038 4.740 -0.158 0.000 0.304 378 N C 0.432 176.004 175.510 0.103 0.000 1.073 378 N CA -0.154 52.962 53.050 0.110 0.000 0.822 378 N CB 2.260 40.840 38.487 0.154 0.000 1.280 378 N HN -0.067 nan 8.380 nan 0.000 0.489 379 S N 0.212 115.969 115.700 0.095 0.000 2.497 379 S HA 0.194 4.569 4.470 -0.158 0.000 0.218 379 S C 1.277 175.892 174.600 0.025 0.000 1.023 379 S CA 0.293 58.487 58.200 -0.011 0.000 0.913 379 S CB 0.153 63.313 63.200 -0.066 0.000 0.800 379 S HN 0.931 nan 8.310 nan 0.000 0.505 380 G N 1.984 110.894 108.800 0.183 0.000 2.622 380 G HA2 -0.331 3.534 3.960 -0.158 0.000 0.307 380 G HA3 -0.331 3.534 3.960 -0.158 0.000 0.307 380 G C 0.315 175.200 174.900 -0.025 0.000 1.226 380 G CA 0.643 45.838 45.100 0.157 0.000 0.997 380 G HN 0.392 nan 8.290 nan 0.000 0.551 381 F N 1.331 121.199 119.950 -0.138 0.000 2.797 381 F HA 0.391 4.823 4.527 -0.159 0.000 0.302 381 F C 2.598 178.256 175.800 -0.237 0.000 1.130 381 F CA 1.117 58.983 58.000 -0.224 0.000 1.387 381 F CB -0.119 38.849 39.000 -0.054 0.000 1.107 381 F HN 0.397 nan 8.300 nan 0.000 0.577 382 M N -0.199 119.338 119.600 -0.105 0.000 2.089 382 M HA -0.280 4.105 4.480 -0.158 0.000 0.257 382 M C 1.611 177.771 176.300 -0.233 0.000 1.071 382 M CA 1.982 57.111 55.300 -0.285 0.000 1.096 382 M CB -0.108 32.074 32.600 -0.697 0.000 1.330 382 M HN 0.019 nan 8.290 nan 0.000 0.403 383 I N -0.090 120.286 120.570 -0.322 0.000 3.030 383 I HA 0.001 4.076 4.170 -0.158 0.000 0.270 383 I C 2.606 178.518 176.117 -0.342 0.000 1.211 383 I CA 0.941 62.073 61.300 -0.279 0.000 1.479 383 I CB -1.992 35.863 38.000 -0.242 0.000 1.105 383 I HN 0.297 nan 8.210 nan 0.000 0.447 384 A N 0.625 123.087 122.820 -0.597 0.000 1.933 384 A HA -0.240 3.985 4.320 -0.158 0.000 0.218 384 A C 2.303 179.783 177.584 -0.174 0.000 1.175 384 A CA 1.545 53.278 52.037 -0.506 0.000 0.628 384 A CB -0.616 17.871 19.000 -0.855 0.000 0.814 384 A HN 0.438 nan 8.150 nan 0.000 0.444 385 Q N 0.127 119.880 119.800 -0.079 0.000 2.124 385 Q HA -0.118 4.127 4.340 -0.158 0.000 0.202 385 Q C 2.062 178.056 176.000 -0.009 0.000 0.977 385 Q CA 1.910 57.722 55.803 0.015 0.000 0.850 385 Q CB -0.276 28.512 28.738 0.084 0.000 0.901 385 Q HN 0.443 nan 8.270 nan 0.000 0.429 386 V N 0.646 120.531 119.914 -0.048 0.000 2.287 386 V HA -0.259 3.766 4.120 -0.158 0.000 0.248 386 V C 2.395 178.469 176.094 -0.033 0.000 1.053 386 V CA 2.211 64.488 62.300 -0.039 0.000 1.027 386 V CB -1.063 30.722 31.823 -0.063 0.000 0.646 386 V HN 0.389 nan 8.190 nan 0.000 0.447 387 T N 0.360 114.881 114.554 -0.056 0.000 2.720 387 T HA -0.187 4.068 4.350 -0.158 0.000 0.268 387 T C 2.031 176.728 174.700 -0.005 0.000 1.037 387 T CA 1.705 63.785 62.100 -0.033 0.000 1.144 387 T CB -0.427 68.409 68.868 -0.052 0.000 0.864 387 T HN 0.587 nan 8.240 nan 0.000 0.444 388 A N 1.232 124.054 122.820 0.004 0.000 1.930 388 A HA 0.199 4.424 4.320 -0.158 0.000 0.217 388 A C 2.623 180.225 177.584 0.030 0.000 1.175 388 A CA 1.717 53.772 52.037 0.029 0.000 0.627 388 A CB -0.980 18.049 19.000 0.048 0.000 0.815 388 A HN 0.504 nan 8.150 nan 0.000 0.443 389 A N -0.009 122.825 122.820 0.023 0.000 1.902 389 A HA 0.141 4.366 4.320 -0.158 0.000 0.217 389 A C 2.491 180.088 177.584 0.020 0.000 1.181 389 A CA 2.058 54.109 52.037 0.024 0.000 0.623 389 A CB -0.974 18.038 19.000 0.020 0.000 0.818 389 A HN 1.029 nan 8.150 nan 0.000 0.443 390 A N -0.165 122.663 122.820 0.014 0.000 1.902 390 A HA -0.054 4.171 4.320 -0.158 0.000 0.217 390 A C 2.181 179.778 177.584 0.021 0.000 1.181 390 A CA 1.546 53.592 52.037 0.014 0.000 0.623 390 A CB -0.599 18.405 19.000 0.007 0.000 0.818 390 A HN 0.481 nan 8.150 nan 0.000 0.443 391 L N -0.928 120.310 121.223 0.024 0.000 2.027 391 L HA -0.158 4.087 4.340 -0.158 0.000 0.206 391 L C 3.134 180.026 176.870 0.037 0.000 1.074 391 L CA 1.008 55.867 54.840 0.031 0.000 0.745 391 L CB -0.731 41.349 42.059 0.035 0.000 0.898 391 L HN 0.435 nan 8.230 nan 0.000 0.433 392 A N -0.445 122.398 122.820 0.038 0.000 1.883 392 A HA -0.281 3.944 4.320 -0.158 0.000 0.217 392 A C 2.570 180.176 177.584 0.038 0.000 1.186 392 A CA 2.319 54.380 52.037 0.041 0.000 0.624 392 A CB -0.860 18.165 19.000 0.042 0.000 0.822 392 A HN 0.380 nan 8.150 nan 0.000 0.444 393 S N -0.806 114.914 115.700 0.032 0.000 2.382 393 S HA -0.226 4.149 4.470 -0.158 0.000 0.228 393 S C 2.006 176.624 174.600 0.030 0.000 1.027 393 S CA 1.709 59.926 58.200 0.029 0.000 0.991 393 S CB -0.372 62.842 63.200 0.023 0.000 0.823 393 S HN 0.669 nan 8.310 nan 0.000 0.469 394 E N 0.421 120.639 120.200 0.030 0.000 2.153 394 E HA -0.164 4.091 4.350 -0.158 0.000 0.194 394 E C 1.511 178.133 176.600 0.038 0.000 0.988 394 E CA 1.103 57.521 56.400 0.031 0.000 0.811 394 E CB -0.148 29.570 29.700 0.031 0.000 0.746 394 E HN 0.450 nan 8.360 nan 0.000 0.466 395 N N 0.706 119.431 118.700 0.042 0.000 2.381 395 N HA -0.111 4.534 4.740 -0.158 0.000 0.182 395 N C 1.251 176.790 175.510 0.048 0.000 1.025 395 N CA 0.787 53.866 53.050 0.048 0.000 0.888 395 N CB 0.032 38.550 38.487 0.052 0.000 0.965 395 N HN 0.233 nan 8.380 nan 0.000 0.438 396 K N 0.499 120.925 120.400 0.043 0.000 2.031 396 K HA 0.061 4.286 4.320 -0.158 0.000 0.205 396 K C 2.026 178.657 176.600 0.051 0.000 1.049 396 K CA 1.171 57.485 56.287 0.045 0.000 0.939 396 K CB -0.105 32.418 32.500 0.039 0.000 0.717 396 K HN 0.076 nan 8.250 nan 0.000 0.438 397 A N 1.516 124.361 122.820 0.043 0.000 1.933 397 A HA -0.111 4.115 4.320 -0.158 0.000 0.218 397 A C 2.088 179.710 177.584 0.064 0.000 1.175 397 A CA 1.205 53.267 52.037 0.042 0.000 0.628 397 A CB -0.636 18.375 19.000 0.019 0.000 0.814 397 A HN 0.167 nan 8.150 nan 0.000 0.444 398 L N -0.239 121.020 121.223 0.060 0.000 2.275 398 L HA -0.108 4.137 4.340 -0.158 0.000 0.215 398 L C 2.408 179.328 176.870 0.084 0.000 1.119 398 L CA 1.004 55.889 54.840 0.074 0.000 0.790 398 L CB -0.206 41.890 42.059 0.061 0.000 0.919 398 L HN 0.288 nan 8.230 nan 0.000 0.443 399 S N -2.272 113.471 115.700 0.072 0.000 2.481 399 S HA -0.133 4.242 4.470 -0.158 0.000 0.231 399 S C 0.699 175.321 174.600 0.036 0.000 0.996 399 S CA 0.116 58.349 58.200 0.055 0.000 0.942 399 S CB -0.530 62.697 63.200 0.044 0.000 0.768 399 S HN 0.429 nan 8.310 nan 0.000 0.520 400 H N 3.471 122.526 119.070 -0.025 0.000 3.125 400 H HA 0.098 4.632 4.556 -0.038 0.000 0.310 400 H C -2.421 172.844 175.328 -0.104 0.000 0.980 400 H CA -1.204 54.803 56.048 -0.069 0.000 1.422 400 H CB 0.456 30.154 29.762 -0.107 0.000 1.432 400 H HN 0.081 nan 8.280 nan 0.000 0.577 401 P HA 0.036 nan 4.420 nan 0.000 0.275 401 P C -0.030 177.122 177.300 -0.247 0.000 1.227 401 P CA 0.047 62.973 63.100 -0.290 0.000 0.781 401 P CB 0.988 32.533 31.700 -0.258 0.000 0.906 402 H N 0.545 119.584 119.070 -0.052 0.000 2.595 402 H HA -0.001 4.484 4.556 -0.117 0.000 0.265 402 H C 1.769 177.088 175.328 -0.014 0.000 0.953 402 H CA 1.056 57.099 56.048 -0.010 0.000 1.197 402 H CB 0.158 29.913 29.762 -0.012 0.000 1.438 402 H HN 0.488 nan 8.280 nan 0.000 0.531 403 S N 1.234 116.987 115.700 0.088 0.000 2.507 403 S HA -0.083 4.292 4.470 -0.158 0.000 0.235 403 S C 1.963 176.600 174.600 0.061 0.000 0.988 403 S CA 0.875 59.117 58.200 0.070 0.000 0.944 403 S CB -0.919 62.316 63.200 0.057 0.000 0.762 403 S HN 0.273 nan 8.310 nan 0.000 0.526 404 V N -1.671 118.260 119.914 0.028 0.000 3.623 404 V HA 0.329 4.354 4.120 -0.158 0.000 0.271 404 V C 0.158 176.278 176.094 0.044 0.000 1.248 404 V CA 0.156 62.476 62.300 0.034 0.000 1.156 404 V CB -0.785 31.036 31.823 -0.003 0.000 0.870 404 V HN 0.261 nan 8.190 nan 0.000 0.453 405 D N 0.069 120.489 120.400 0.034 0.000 2.299 405 D HA 0.693 5.238 4.640 -0.158 0.000 0.243 405 D C -0.627 175.653 176.300 -0.033 0.000 0.982 405 D CA -0.001 54.010 54.000 0.018 0.000 0.924 405 D CB 2.238 43.055 40.800 0.028 0.000 1.238 405 D HN 0.298 nan 8.370 nan 0.000 0.484 406 S N 1.219 116.885 115.700 -0.056 0.000 2.543 406 S HA 0.599 4.975 4.470 -0.158 0.000 0.274 406 S C -2.006 172.552 174.600 -0.070 0.000 1.149 406 S CA -0.721 57.400 58.200 -0.132 0.000 0.866 406 S CB 0.383 63.395 63.200 -0.314 0.000 1.111 406 S HN 0.392 nan 8.310 nan 0.000 0.457 407 L N 3.509 124.691 121.223 -0.069 0.000 2.386 407 L HA 0.586 4.831 4.340 -0.158 0.000 0.271 407 L C -2.380 174.468 176.870 -0.037 0.000 0.993 407 L CA -2.277 52.541 54.840 -0.038 0.000 0.819 407 L CB 2.384 44.426 42.059 -0.029 0.000 1.294 407 L HN 0.484 nan 8.230 nan 0.000 0.414 408 P HA 0.172 nan 4.420 nan 0.000 0.268 408 P C -0.651 176.639 177.300 -0.017 0.000 1.204 408 P CA -0.195 62.903 63.100 -0.004 0.000 0.768 408 P CB 0.835 32.542 31.700 0.011 0.000 0.842 409 T N -2.074 112.467 114.554 -0.021 0.000 2.888 409 T HA 0.505 4.760 4.350 -0.158 0.000 0.288 409 T C 0.122 174.803 174.700 -0.031 0.000 1.063 409 T CA -0.693 61.385 62.100 -0.037 0.000 1.010 409 T CB 0.975 69.806 68.868 -0.062 0.000 1.214 409 T HN 0.303 nan 8.240 nan 0.000 0.533 410 S N 0.141 115.812 115.700 -0.048 0.000 3.628 410 S HA -0.109 4.266 4.470 -0.158 0.000 0.373 410 S C 0.882 175.473 174.600 -0.015 0.000 0.968 410 S CA 1.070 59.244 58.200 -0.042 0.000 1.215 410 S CB -2.150 61.021 63.200 -0.049 0.000 0.912 410 S HN 2.570 nan 8.310 nan 0.000 0.495 411 A N 1.439 124.251 122.820 -0.014 0.000 2.511 411 A HA -0.239 3.987 4.320 -0.158 0.000 0.297 411 A C 1.116 178.705 177.584 0.007 0.000 1.476 411 A CA 1.688 53.724 52.037 -0.002 0.000 0.757 411 A CB -2.017 16.983 19.000 0.001 0.000 1.072 411 A HN 1.772 nan 8.150 nan 0.000 0.413 412 N N -2.462 116.244 118.700 0.009 0.000 2.909 412 N HA -0.241 4.404 4.740 -0.158 0.000 0.242 412 N C 0.849 176.377 175.510 0.030 0.000 0.975 412 N CA 1.617 54.680 53.050 0.021 0.000 0.921 412 N CB -0.711 37.789 38.487 0.021 0.000 1.112 412 N HN 0.861 nan 8.380 nan 0.000 0.581 413 Q N 0.709 120.525 119.800 0.027 0.000 2.212 413 Q HA 0.087 4.332 4.340 -0.158 0.000 0.199 413 Q C 0.353 176.387 176.000 0.056 0.000 0.950 413 Q CA 1.053 56.880 55.803 0.040 0.000 0.863 413 Q CB 0.161 28.921 28.738 0.037 0.000 0.944 413 Q HN 0.517 nan 8.270 nan 0.000 0.465 414 E N 2.321 122.544 120.200 0.039 0.000 2.490 414 E HA 0.040 4.295 4.350 -0.158 0.000 0.232 414 E C -0.395 176.241 176.600 0.060 0.000 1.091 414 E CA -0.115 56.316 56.400 0.053 0.000 1.050 414 E CB 0.350 30.047 29.700 -0.004 0.000 1.342 414 E HN 0.243 nan 8.360 nan 0.000 0.454 415 D N -0.072 120.387 120.400 0.098 0.000 2.349 415 D HA -0.071 4.474 4.640 -0.158 0.000 0.214 415 D C 0.281 176.672 176.300 0.152 0.000 1.063 415 D CA 0.192 54.248 54.000 0.094 0.000 0.847 415 D CB 0.257 41.109 40.800 0.087 0.000 0.933 415 D HN 0.264 nan 8.370 nan 0.000 0.513 416 H N 0.234 119.365 119.070 0.101 0.000 2.877 416 H HA 0.458 4.919 4.556 -0.159 0.000 0.347 416 H C -1.189 174.248 175.328 0.182 0.000 1.042 416 H CA -0.676 55.456 56.048 0.140 0.000 1.276 416 H CB 2.214 32.072 29.762 0.159 0.000 1.681 416 H HN -0.067 nan 8.280 nan 0.000 0.521 417 V N 2.178 121.883 119.914 -0.349 0.000 3.156 417 V HA 0.546 4.571 4.120 -0.158 0.000 0.311 417 V C 0.663 176.553 176.094 -0.339 0.000 1.208 417 V CA 0.001 62.111 62.300 -0.317 0.000 1.063 417 V CB 1.540 33.229 31.823 -0.222 0.000 1.098 417 V HN 0.754 nan 8.190 nan 0.000 0.452 418 S N -0.516 115.015 115.700 -0.282 0.000 2.499 418 S HA 0.147 4.523 4.470 -0.158 0.000 0.225 418 S C 1.097 175.678 174.600 -0.031 0.000 1.050 418 S CA 0.726 58.901 58.200 -0.042 0.000 0.928 418 S CB -0.171 63.035 63.200 0.009 0.000 0.803 418 S HN 1.242 nan 8.310 nan 0.000 0.506 419 M N 0.378 119.936 119.600 -0.070 0.000 2.751 419 M HA -0.203 4.182 4.480 -0.158 0.000 0.199 419 M C 1.226 177.500 176.300 -0.043 0.000 0.550 419 M CA 0.768 56.045 55.300 -0.039 0.000 0.640 419 M CB -2.776 29.839 32.600 0.024 0.000 2.351 419 M HN 0.593 nan 8.290 nan 0.000 0.613 420 A N -0.424 122.366 122.820 -0.050 0.000 1.908 420 A HA -0.085 4.141 4.320 -0.158 0.000 0.218 420 A C -0.211 177.319 177.584 -0.090 0.000 1.181 420 A CA 2.093 54.097 52.037 -0.054 0.000 0.627 420 A CB -1.251 17.721 19.000 -0.046 0.000 0.818 420 A HN 0.450 nan 8.150 nan 0.000 0.445 421 P HA -0.161 nan 4.420 nan 0.000 0.215 421 P C 1.775 179.046 177.300 -0.048 0.000 1.157 421 P CA 2.083 65.131 63.100 -0.086 0.000 0.868 421 P CB -0.132 31.494 31.700 -0.124 0.000 0.788 422 A N -0.215 122.496 122.820 -0.180 0.000 1.933 422 A HA -0.100 4.126 4.320 -0.158 0.000 0.218 422 A C 2.311 179.520 177.584 -0.625 0.000 1.175 422 A CA 1.991 53.778 52.037 -0.417 0.000 0.628 422 A CB -1.616 17.083 19.000 -0.502 0.000 0.814 422 A HN 0.185 nan 8.150 nan 0.000 0.444 423 A N -0.446 122.121 122.820 -0.422 0.000 1.908 423 A HA 0.081 4.306 4.320 -0.158 0.000 0.218 423 A C 2.380 179.853 177.584 -0.184 0.000 1.181 423 A CA 2.038 53.935 52.037 -0.233 0.000 0.627 423 A CB -1.295 17.676 19.000 -0.048 0.000 0.818 423 A HN 0.697 nan 8.150 nan 0.000 0.445 424 G N 0.341 109.054 108.800 -0.145 0.000 2.394 424 G HA2 -0.190 3.676 3.960 -0.158 0.000 0.215 424 G HA3 -0.190 3.676 3.960 -0.158 0.000 0.215 424 G C 1.612 176.248 174.900 -0.441 0.000 1.165 424 G CA 1.040 46.074 45.100 -0.110 0.000 0.784 424 G HN 0.740 nan 8.290 nan 0.000 0.535 425 K N 1.039 121.032 120.400 -0.679 0.000 2.211 425 K HA -0.057 4.168 4.320 -0.158 0.000 0.203 425 K C 2.292 178.185 176.600 -1.179 0.000 1.050 425 K CA 1.184 56.440 56.287 -1.718 0.000 0.945 425 K CB -0.185 31.432 32.500 -1.472 0.000 0.732 425 K HN 0.287 nan 8.250 nan 0.000 0.451 426 R N 1.580 121.732 120.500 -0.581 0.000 2.237 426 R HA 0.014 4.259 4.340 -0.158 0.000 0.219 426 R C 1.838 178.029 176.300 -0.183 0.000 1.080 426 R CA 1.089 57.012 56.100 -0.295 0.000 0.995 426 R CB -1.085 29.145 30.300 -0.116 0.000 0.875 426 R HN 0.236 nan 8.270 nan 0.000 0.462 427 L N -0.648 120.440 121.223 -0.225 0.000 2.201 427 L HA -0.060 4.186 4.340 -0.158 0.000 0.212 427 L C 1.760 178.767 176.870 0.228 0.000 1.105 427 L CA 0.742 55.591 54.840 0.014 0.000 0.775 427 L CB -0.503 41.590 42.059 0.057 0.000 0.913 427 L HN 0.233 nan 8.230 nan 0.000 0.440 428 W N 0.485 121.859 121.300 0.123 0.000 2.381 428 W HA -0.147 4.426 4.660 -0.146 0.000 0.301 428 W C 2.479 179.069 176.519 0.119 0.000 1.205 428 W CA 0.908 58.391 57.345 0.229 0.000 1.285 428 W CB -0.955 28.621 29.460 0.193 0.000 1.133 428 W HN 0.300 nan 8.180 nan 0.000 0.521 429 E N 0.116 120.464 120.200 0.246 0.000 2.152 429 E HA -0.150 4.105 4.350 -0.158 0.000 0.192 429 E C 2.166 178.830 176.600 0.107 0.000 0.983 429 E CA 1.083 57.568 56.400 0.142 0.000 0.818 429 E CB -0.277 29.474 29.700 0.084 0.000 0.758 429 E HN 0.098 nan 8.360 nan 0.000 0.467 430 M N 0.302 119.965 119.600 0.105 0.000 2.149 430 M HA -0.165 4.221 4.480 -0.158 0.000 0.261 430 M C 2.432 178.792 176.300 0.101 0.000 1.064 430 M CA 1.561 56.916 55.300 0.092 0.000 1.102 430 M CB -0.199 32.453 32.600 0.087 0.000 1.369 430 M HN 0.232 nan 8.290 nan 0.000 0.408 431 A N 0.147 123.053 122.820 0.143 0.000 1.930 431 A HA -0.151 4.074 4.320 -0.158 0.000 0.217 431 A C 1.887 179.480 177.584 0.014 0.000 1.175 431 A CA 1.502 53.600 52.037 0.101 0.000 0.627 431 A CB -0.601 18.497 19.000 0.164 0.000 0.815 431 A HN 0.521 nan 8.150 nan 0.000 0.443 432 E N 0.071 120.278 120.200 0.012 0.000 2.085 432 E HA -0.200 4.055 4.350 -0.158 0.000 0.194 432 E C 1.743 178.356 176.600 0.021 0.000 0.994 432 E CA 1.197 57.594 56.400 -0.006 0.000 0.801 432 E CB -0.200 29.511 29.700 0.018 0.000 0.743 432 E HN 0.546 nan 8.360 nan 0.000 0.453 433 N N 0.196 118.920 118.700 0.041 0.000 2.058 433 N HA -0.111 4.535 4.740 -0.158 0.000 0.191 433 N C 1.914 177.451 175.510 0.045 0.000 1.037 433 N CA 1.494 54.569 53.050 0.043 0.000 0.848 433 N CB -0.734 37.782 38.487 0.048 0.000 1.021 433 N HN 0.059 nan 8.380 nan 0.000 0.422 434 T N 0.902 115.486 114.554 0.050 0.000 2.833 434 T HA -0.086 4.169 4.350 -0.158 0.000 0.269 434 T C 1.938 176.665 174.700 0.045 0.000 1.054 434 T CA 0.757 62.889 62.100 0.052 0.000 1.135 434 T CB 0.069 68.974 68.868 0.062 0.000 0.869 434 T HN 0.252 nan 8.240 nan 0.000 0.466 435 R N 0.387 120.905 120.500 0.030 0.000 2.081 435 R HA -0.074 4.172 4.340 -0.158 0.000 0.235 435 R C 2.676 179.007 176.300 0.051 0.000 1.131 435 R CA 1.514 57.628 56.100 0.024 0.000 0.960 435 R CB -0.620 29.672 30.300 -0.014 0.000 0.856 435 R HN 0.439 nan 8.270 nan 0.000 0.436 436 G N -0.026 108.802 108.800 0.047 0.000 2.418 436 G HA2 -0.212 3.653 3.960 -0.158 0.000 0.217 436 G HA3 -0.212 3.653 3.960 -0.158 0.000 0.217 436 G C 1.396 176.342 174.900 0.077 0.000 1.158 436 G CA 0.883 46.018 45.100 0.060 0.000 0.771 436 G HN 0.211 nan 8.290 nan 0.000 0.545 437 V N 1.044 121.000 119.914 0.069 0.000 2.255 437 V HA -0.169 3.857 4.120 -0.158 0.000 0.247 437 V C 2.935 179.089 176.094 0.100 0.000 1.051 437 V CA 1.725 64.071 62.300 0.077 0.000 1.018 437 V CB -0.566 31.296 31.823 0.065 0.000 0.641 437 V HN 0.346 nan 8.190 nan 0.000 0.445 438 L N 0.074 121.351 121.223 0.090 0.000 2.083 438 L HA -0.170 4.075 4.340 -0.158 0.000 0.209 438 L C 2.714 179.696 176.870 0.186 0.000 1.083 438 L CA 1.471 56.372 54.840 0.101 0.000 0.752 438 L CB -0.829 41.255 42.059 0.041 0.000 0.899 438 L HN 0.365 nan 8.230 nan 0.000 0.433 439 A N 0.445 123.384 122.820 0.198 0.000 1.908 439 A HA -0.204 4.021 4.320 -0.158 0.000 0.218 439 A C 2.220 179.969 177.584 0.276 0.000 1.181 439 A CA 1.758 53.967 52.037 0.287 0.000 0.627 439 A CB -0.692 18.427 19.000 0.199 0.000 0.818 439 A HN 0.378 nan 8.150 nan 0.000 0.445 440 I N -0.797 119.899 120.570 0.210 0.000 2.315 440 I HA -0.224 3.852 4.170 -0.158 0.000 0.248 440 I C 2.543 178.824 176.117 0.274 0.000 1.117 440 I CA 1.605 63.044 61.300 0.233 0.000 1.404 440 I CB -0.306 37.792 38.000 0.163 0.000 1.071 440 I HN 0.527 nan 8.210 nan 0.000 0.419 441 E N 0.577 120.913 120.200 0.226 0.000 2.077 441 E HA -0.282 3.973 4.350 -0.158 0.000 0.193 441 E C 2.136 178.901 176.600 0.274 0.000 0.989 441 E CA 1.372 57.895 56.400 0.204 0.000 0.800 441 E CB -0.174 29.616 29.700 0.150 0.000 0.746 441 E HN 0.490 nan 8.360 nan 0.000 0.452 442 W N 1.516 122.864 121.300 0.080 0.000 2.333 442 W HA -0.204 4.361 4.660 -0.159 0.000 0.316 442 W C 1.930 178.507 176.519 0.096 0.000 1.215 442 W CA 1.437 58.823 57.345 0.068 0.000 1.278 442 W CB -0.871 28.621 29.460 0.053 0.000 1.154 442 W HN 0.112 nan 8.180 nan 0.000 0.486 443 L N 0.033 121.396 121.223 0.233 0.000 2.046 443 L HA -0.126 4.119 4.340 -0.158 0.000 0.208 443 L C 2.717 179.730 176.870 0.238 0.000 1.077 443 L CA 1.738 56.690 54.840 0.186 0.000 0.747 443 L CB -1.484 40.758 42.059 0.305 0.000 0.896 443 L HN 0.127 nan 8.230 nan 0.000 0.432 444 G N -0.809 108.118 108.800 0.212 0.000 2.402 444 G HA2 -0.188 3.678 3.960 -0.158 0.000 0.216 444 G HA3 -0.188 3.678 3.960 -0.158 0.000 0.216 444 G C 1.751 176.550 174.900 -0.169 0.000 1.162 444 G CA 0.682 45.626 45.100 -0.259 0.000 0.777 444 G HN 0.453 nan 8.290 nan 0.000 0.539 445 A N -0.143 122.682 122.820 0.010 0.000 1.969 445 A HA -0.029 4.196 4.320 -0.158 0.000 0.218 445 A C 2.522 180.125 177.584 0.032 0.000 1.169 445 A CA 1.696 53.748 52.037 0.025 0.000 0.635 445 A CB -0.833 18.224 19.000 0.096 0.000 0.810 445 A HN 0.417 nan 8.150 nan 0.000 0.445 446 C N -1.376 117.959 119.300 0.058 0.000 2.457 446 C HA -0.042 4.324 4.460 -0.158 0.000 0.278 446 C C 2.802 177.816 174.990 0.041 0.000 1.309 446 C CA 1.248 60.299 59.018 0.055 0.000 1.735 446 C CB -0.948 26.805 27.740 0.021 0.000 1.992 446 C HN 0.786 nan 8.230 nan 0.000 0.493 447 Q N 1.566 121.356 119.800 -0.017 0.000 2.096 447 Q HA -0.062 4.183 4.340 -0.158 0.000 0.204 447 Q C 2.170 178.156 176.000 -0.023 0.000 0.982 447 Q CA 2.420 58.200 55.803 -0.039 0.000 0.850 447 Q CB -0.746 27.835 28.738 -0.262 0.000 0.901 447 Q HN 0.560 nan 8.270 nan 0.000 0.422 448 G N 0.352 109.096 108.800 -0.094 0.000 2.418 448 G HA2 -0.205 3.660 3.960 -0.158 0.000 0.217 448 G HA3 -0.205 3.660 3.960 -0.158 0.000 0.217 448 G C 1.358 176.256 174.900 -0.003 0.000 1.158 448 G CA 0.886 45.949 45.100 -0.062 0.000 0.771 448 G HN 0.382 nan 8.290 nan 0.000 0.545 449 L N 0.360 121.592 121.223 0.015 0.000 2.093 449 L HA -0.037 4.209 4.340 -0.158 0.000 0.208 449 L C 2.452 179.344 176.870 0.037 0.000 1.085 449 L CA 0.909 55.765 54.840 0.027 0.000 0.755 449 L CB -0.289 41.793 42.059 0.040 0.000 0.904 449 L HN 0.078 nan 8.230 nan 0.000 0.435 450 D N 0.221 120.663 120.400 0.070 0.000 2.149 450 D HA -0.168 4.377 4.640 -0.158 0.000 0.198 450 D C 2.251 178.569 176.300 0.030 0.000 0.990 450 D CA 1.228 55.264 54.000 0.060 0.000 0.839 450 D CB -0.147 40.770 40.800 0.194 0.000 0.948 450 D HN 0.281 nan 8.370 nan 0.000 0.460 451 L N -0.108 121.167 121.223 0.087 0.000 2.465 451 L HA -0.020 4.225 4.340 -0.158 0.000 0.224 451 L C 0.848 177.728 176.870 0.017 0.000 1.145 451 L CA 0.509 55.385 54.840 0.060 0.000 0.834 451 L CB -0.069 42.032 42.059 0.071 0.000 0.944 451 L HN -0.222 nan 8.230 nan 0.000 0.451 452 R N 1.311 121.817 120.500 0.010 0.000 2.870 452 R HA 0.126 4.371 4.340 -0.158 0.000 0.254 452 R C 0.035 176.336 176.300 0.001 0.000 1.392 452 R CA -0.221 55.881 56.100 0.004 0.000 1.322 452 R CB 0.154 30.456 30.300 0.004 0.000 1.205 452 R HN 0.027 nan 8.270 nan 0.000 0.597 453 K N 0.876 121.272 120.400 -0.006 0.000 2.466 453 K HA -0.077 4.149 4.320 -0.158 0.000 0.278 453 K C 0.925 177.518 176.600 -0.011 0.000 1.048 453 K CA 1.144 57.420 56.287 -0.018 0.000 1.088 453 K CB 0.337 32.825 32.500 -0.020 0.000 0.884 453 K HN 0.842 nan 8.250 nan 0.000 0.478 454 G N 3.094 111.884 108.800 -0.016 0.000 2.179 454 G HA2 -0.272 3.593 3.960 -0.158 0.000 0.260 454 G HA3 -0.272 3.593 3.960 -0.158 0.000 0.260 454 G C 0.050 174.951 174.900 0.003 0.000 0.977 454 G CA 0.055 45.150 45.100 -0.008 0.000 0.641 454 G HN 0.512 nan 8.290 nan 0.000 0.533 455 L N 0.230 121.458 121.223 0.009 0.000 2.325 455 L HA 0.573 4.819 4.340 -0.158 0.000 0.279 455 L C 0.624 177.508 176.870 0.023 0.000 1.054 455 L CA -0.683 54.169 54.840 0.019 0.000 0.804 455 L CB 1.344 43.420 42.059 0.028 0.000 1.200 455 L HN 0.004 nan 8.230 nan 0.000 0.436 456 K N 0.851 121.267 120.400 0.026 0.000 2.156 456 K HA 0.473 4.698 4.320 -0.158 0.000 0.250 456 K C -0.137 176.484 176.600 0.036 0.000 0.955 456 K CA -0.604 55.700 56.287 0.029 0.000 0.855 456 K CB 2.340 34.854 32.500 0.023 0.000 1.101 456 K HN 0.554 nan 8.250 nan 0.000 0.434 457 T N -0.444 114.133 114.554 0.038 0.000 2.946 457 T HA 0.199 4.455 4.350 -0.158 0.000 0.295 457 T C 0.425 175.144 174.700 0.032 0.000 1.143 457 T CA -0.419 61.706 62.100 0.041 0.000 0.944 457 T CB 0.456 69.352 68.868 0.046 0.000 1.800 457 T HN 0.684 nan 8.240 nan 0.000 0.590 458 S N 0.067 115.784 115.700 0.027 0.000 2.634 458 S HA 0.544 4.920 4.470 -0.158 0.000 0.261 458 S C 1.630 176.239 174.600 0.015 0.000 1.271 458 S CA -0.171 58.040 58.200 0.018 0.000 0.985 458 S CB 0.328 63.533 63.200 0.009 0.000 0.968 458 S HN 0.928 nan 8.310 nan 0.000 0.568 459 A N 1.161 123.986 122.820 0.009 0.000 1.858 459 A HA -0.047 4.178 4.320 -0.158 0.000 0.216 459 A C 2.178 179.767 177.584 0.007 0.000 1.190 459 A CA 1.470 53.512 52.037 0.009 0.000 0.617 459 A CB -0.917 18.086 19.000 0.005 0.000 0.827 459 A HN 0.888 nan 8.150 nan 0.000 0.443 460 K N -0.411 119.987 120.400 -0.004 0.000 2.211 460 K HA 0.076 4.301 4.320 -0.158 0.000 0.203 460 K C 1.711 178.309 176.600 -0.003 0.000 1.050 460 K CA 0.961 57.242 56.287 -0.011 0.000 0.945 460 K CB -0.267 32.213 32.500 -0.034 0.000 0.732 460 K HN 0.453 nan 8.250 nan 0.000 0.451 461 L N 0.833 122.058 121.223 0.003 0.000 2.240 461 L HA -0.089 4.156 4.340 -0.158 0.000 0.211 461 L C 2.161 179.064 176.870 0.055 0.000 1.106 461 L CA 0.671 55.524 54.840 0.022 0.000 0.793 461 L CB -0.197 41.874 42.059 0.021 0.000 0.927 461 L HN 0.132 nan 8.230 nan 0.000 0.446 462 E N 0.707 120.935 120.200 0.046 0.000 2.150 462 E HA -0.175 4.081 4.350 -0.158 0.000 0.193 462 E C 2.061 178.700 176.600 0.065 0.000 0.985 462 E CA 0.896 57.329 56.400 0.054 0.000 0.814 462 E CB 0.026 29.748 29.700 0.037 0.000 0.752 462 E HN 0.452 nan 8.360 nan 0.000 0.466 463 K N 0.547 120.979 120.400 0.053 0.000 2.103 463 K HA -0.106 4.119 4.320 -0.158 0.000 0.207 463 K C 2.118 178.783 176.600 0.109 0.000 1.048 463 K CA 1.245 57.568 56.287 0.061 0.000 0.930 463 K CB -0.100 32.421 32.500 0.035 0.000 0.716 463 K HN 0.029 nan 8.250 nan 0.000 0.444 464 A N 1.444 124.336 122.820 0.121 0.000 1.930 464 A HA -0.135 4.090 4.320 -0.158 0.000 0.217 464 A C 2.029 179.850 177.584 0.394 0.000 1.175 464 A CA 1.091 53.271 52.037 0.238 0.000 0.627 464 A CB -0.302 18.768 19.000 0.116 0.000 0.815 464 A HN 0.192 nan 8.150 nan 0.000 0.443 465 R N -0.472 120.173 120.500 0.243 0.000 2.081 465 R HA -0.124 4.122 4.340 -0.158 0.000 0.235 465 R C 2.397 178.758 176.300 0.103 0.000 1.131 465 R CA 1.518 57.721 56.100 0.171 0.000 0.960 465 R CB -0.282 30.081 30.300 0.105 0.000 0.856 465 R HN 0.597 nan 8.270 nan 0.000 0.436 466 Q N 0.047 119.905 119.800 0.097 0.000 2.119 466 Q HA -0.074 4.171 4.340 -0.158 0.000 0.201 466 Q C 2.215 178.254 176.000 0.066 0.000 0.972 466 Q CA 1.397 57.236 55.803 0.061 0.000 0.847 466 Q CB -0.134 28.636 28.738 0.052 0.000 0.903 466 Q HN 0.344 nan 8.270 nan 0.000 0.433 467 A N 1.447 124.351 122.820 0.139 0.000 1.883 467 A HA -0.167 4.058 4.320 -0.158 0.000 0.217 467 A C 2.111 179.728 177.584 0.055 0.000 1.186 467 A CA 1.025 53.163 52.037 0.168 0.000 0.624 467 A CB -0.760 18.442 19.000 0.336 0.000 0.822 467 A HN 0.321 nan 8.150 nan 0.000 0.444 468 L N -1.101 120.082 121.223 -0.066 0.000 2.027 468 L HA -0.121 4.124 4.340 -0.158 0.000 0.206 468 L C 2.561 179.279 176.870 -0.254 0.000 1.074 468 L CA 1.295 55.844 54.840 -0.485 0.000 0.745 468 L CB -0.386 41.116 42.059 -0.929 0.000 0.898 468 L HN 0.330 nan 8.230 nan 0.000 0.433 469 R N -0.159 120.260 120.500 -0.136 0.000 2.285 469 R HA -0.082 4.163 4.340 -0.158 0.000 0.213 469 R C 2.276 178.540 176.300 -0.060 0.000 1.068 469 R CA 1.144 57.194 56.100 -0.082 0.000 1.004 469 R CB -0.449 29.831 30.300 -0.033 0.000 0.873 469 R HN 0.547 nan 8.270 nan 0.000 0.467 470 S N 0.118 115.787 115.700 -0.051 0.000 2.423 470 S HA -0.054 4.322 4.470 -0.158 0.000 0.231 470 S C 1.480 176.050 174.600 -0.051 0.000 1.014 470 S CA 0.756 58.935 58.200 -0.034 0.000 0.965 470 S CB 0.169 63.362 63.200 -0.012 0.000 0.785 470 S HN 0.240 nan 8.310 nan 0.000 0.495 471 E N 0.080 120.231 120.200 -0.083 0.000 2.364 471 E HA 0.307 4.562 4.350 -0.158 0.000 0.203 471 E C -0.419 176.113 176.600 -0.113 0.000 0.888 471 E CA 0.287 56.632 56.400 -0.091 0.000 0.989 471 E CB 1.206 30.845 29.700 -0.100 0.000 0.985 471 E HN 0.328 nan 8.360 nan 0.000 0.499 472 V N 1.634 121.464 119.914 -0.140 0.000 2.531 472 V HA 0.511 4.536 4.120 -0.158 0.000 0.301 472 V C -0.124 175.909 176.094 -0.103 0.000 1.034 472 V CA -0.861 61.351 62.300 -0.146 0.000 0.865 472 V CB 1.512 33.214 31.823 -0.202 0.000 0.995 472 V HN 0.143 nan 8.190 nan 0.000 0.424 473 A N 2.723 125.497 122.820 -0.077 0.000 2.304 473 A HA 0.541 4.766 4.320 -0.158 0.000 0.271 473 A C 0.088 177.689 177.584 0.028 0.000 1.091 473 A CA -0.210 51.815 52.037 -0.020 0.000 0.812 473 A CB -0.054 18.932 19.000 -0.023 0.000 1.056 473 A HN 1.065 nan 8.150 nan 0.000 0.489 474 H N -0.737 118.329 119.070 -0.006 0.000 3.119 474 H HA -0.039 4.423 4.556 -0.158 0.000 0.334 474 H C -0.871 174.511 175.328 0.089 0.000 1.042 474 H CA 1.443 57.521 56.048 0.050 0.000 1.354 474 H CB -0.013 29.767 29.762 0.031 0.000 1.285 474 H HN 0.515 nan 8.280 nan 0.000 0.601 475 Y N 5.453 125.411 120.300 -0.570 0.000 2.595 475 Y HA 0.088 4.544 4.550 -0.157 0.000 0.347 475 Y C 0.784 176.537 175.900 -0.244 0.000 1.025 475 Y CA -0.173 57.760 58.100 -0.279 0.000 1.295 475 Y CB 0.220 38.654 38.460 -0.044 0.000 1.147 475 Y HN 0.857 nan 8.280 nan 0.000 0.515 476 D N 4.101 124.430 120.400 -0.118 0.000 2.240 476 D HA -0.026 4.519 4.640 -0.158 0.000 0.206 476 D C 0.271 176.565 176.300 -0.011 0.000 0.963 476 D CA 0.504 54.539 54.000 0.060 0.000 0.863 476 D CB 0.448 41.303 40.800 0.091 0.000 0.973 476 D HN 0.402 nan 8.370 nan 0.000 0.501 477 R N 0.377 120.754 120.500 -0.205 0.000 2.712 477 R HA 0.228 4.473 4.340 -0.158 0.000 0.272 477 R C -1.700 174.402 176.300 -0.331 0.000 1.032 477 R CA -0.708 55.313 56.100 -0.130 0.000 0.874 477 R CB -0.287 29.978 30.300 -0.058 0.000 1.256 477 R HN -0.332 nan 8.270 nan 0.000 0.468 478 D N 1.754 122.117 120.400 -0.062 0.000 2.493 478 D HA 0.189 4.734 4.640 -0.158 0.000 0.240 478 D C 0.298 176.538 176.300 -0.100 0.000 1.142 478 D CA 0.742 54.759 54.000 0.028 0.000 0.872 478 D CB 0.608 41.499 40.800 0.153 0.000 1.173 478 D HN 0.484 nan 8.370 nan 0.000 0.467 479 R N 0.710 121.165 120.500 -0.076 0.000 2.795 479 R HA 0.436 4.681 4.340 -0.158 0.000 0.268 479 R C -0.612 175.796 176.300 0.180 0.000 1.041 479 R CA -1.002 55.086 56.100 -0.021 0.000 0.927 479 R CB 0.435 30.641 30.300 -0.158 0.000 1.235 479 R HN 0.125 nan 8.270 nan 0.000 0.463 480 F N 2.005 121.951 119.950 -0.006 0.000 2.571 480 F HA 0.108 4.540 4.527 -0.159 0.000 0.390 480 F C 0.180 176.011 175.800 0.051 0.000 1.043 480 F CA -1.058 56.964 58.000 0.037 0.000 1.164 480 F CB 0.081 39.083 39.000 0.003 0.000 1.049 480 F HN 0.628 nan 8.300 nan 0.000 0.552 481 F N 5.132 125.166 119.950 0.141 0.000 2.219 481 F HA 0.083 4.515 4.527 -0.157 0.000 0.294 481 F C 2.167 177.808 175.800 -0.265 0.000 1.086 481 F CA 1.581 59.544 58.000 -0.061 0.000 1.330 481 F CB -0.504 38.460 39.000 -0.059 0.000 1.047 481 F HN 0.566 nan 8.300 nan 0.000 0.495 482 A N 0.876 123.647 122.820 -0.081 0.000 1.917 482 A HA -0.182 4.044 4.320 -0.158 0.000 0.219 482 A C -0.328 177.070 177.584 -0.310 0.000 1.182 482 A CA 2.066 54.016 52.037 -0.145 0.000 0.633 482 A CB -2.181 16.766 19.000 -0.088 0.000 0.819 482 A HN 0.317 nan 8.150 nan 0.000 0.448 483 P HA -0.127 nan 4.420 nan 0.000 0.218 483 P C 0.445 177.589 177.300 -0.260 0.000 1.148 483 P CA 1.465 64.333 63.100 -0.386 0.000 0.822 483 P CB -0.113 31.320 31.700 -0.447 0.000 0.784 484 D N -0.688 119.531 120.400 -0.300 0.000 2.117 484 D HA -0.118 4.427 4.640 -0.158 0.000 0.197 484 D C 1.961 178.164 176.300 -0.163 0.000 0.987 484 D CA 1.062 54.898 54.000 -0.274 0.000 0.829 484 D CB -0.725 39.803 40.800 -0.453 0.000 0.961 484 D HN 0.219 nan 8.370 nan 0.000 0.460 485 I N 0.998 121.519 120.570 -0.081 0.000 2.315 485 I HA -0.197 3.878 4.170 -0.158 0.000 0.248 485 I C 2.206 178.317 176.117 -0.011 0.000 1.117 485 I CA 0.942 62.247 61.300 0.009 0.000 1.404 485 I CB -0.253 37.791 38.000 0.073 0.000 1.071 485 I HN -0.030 nan 8.210 nan 0.000 0.419 486 E N 1.148 121.320 120.200 -0.046 0.000 2.058 486 E HA -0.257 3.999 4.350 -0.158 0.000 0.194 486 E C 2.174 178.753 176.600 -0.035 0.000 0.997 486 E CA 1.296 57.672 56.400 -0.039 0.000 0.801 486 E CB -0.093 29.568 29.700 -0.064 0.000 0.746 486 E HN 0.436 nan 8.360 nan 0.000 0.450 487 K N 0.357 120.716 120.400 -0.068 0.000 2.057 487 K HA -0.098 4.127 4.320 -0.158 0.000 0.206 487 K C 2.253 178.828 176.600 -0.041 0.000 1.050 487 K CA 0.987 57.235 56.287 -0.066 0.000 0.935 487 K CB -0.145 32.290 32.500 -0.109 0.000 0.715 487 K HN 0.054 nan 8.250 nan 0.000 0.439 488 A N 1.104 123.892 122.820 -0.053 0.000 1.877 488 A HA -0.139 4.087 4.320 -0.158 0.000 0.216 488 A C 2.362 180.058 177.584 0.186 0.000 1.186 488 A CA 1.501 53.547 52.037 0.015 0.000 0.620 488 A CB -0.754 18.248 19.000 0.003 0.000 0.822 488 A HN 0.077 nan 8.150 nan 0.000 0.443 489 V N 0.135 120.116 119.914 0.112 0.000 2.332 489 V HA -0.263 3.762 4.120 -0.158 0.000 0.248 489 V C 2.635 178.779 176.094 0.082 0.000 1.055 489 V CA 2.531 64.891 62.300 0.099 0.000 1.038 489 V CB -0.695 31.158 31.823 0.050 0.000 0.651 489 V HN 0.750 nan 8.190 nan 0.000 0.450 490 E N 0.305 120.540 120.200 0.059 0.000 2.072 490 E HA -0.154 4.102 4.350 -0.158 0.000 0.191 490 E C 2.045 178.690 176.600 0.074 0.000 0.985 490 E CA 1.281 57.705 56.400 0.041 0.000 0.801 490 E CB -0.398 29.311 29.700 0.016 0.000 0.750 490 E HN 0.539 nan 8.360 nan 0.000 0.452 491 L N 0.073 121.373 121.223 0.129 0.000 2.013 491 L HA -0.223 4.022 4.340 -0.158 0.000 0.212 491 L C 2.553 179.543 176.870 0.200 0.000 1.073 491 L CA 1.268 56.234 54.840 0.211 0.000 0.753 491 L CB -0.501 41.783 42.059 0.374 0.000 0.890 491 L HN 0.247 nan 8.230 nan 0.000 0.432 492 L N -0.672 120.679 121.223 0.213 0.000 2.046 492 L HA -0.205 4.040 4.340 -0.158 0.000 0.208 492 L C 2.851 179.735 176.870 0.023 0.000 1.077 492 L CA 1.200 56.080 54.840 0.065 0.000 0.747 492 L CB -0.804 41.290 42.059 0.058 0.000 0.896 492 L HN 0.265 nan 8.230 nan 0.000 0.432 493 A N 0.056 122.891 122.820 0.025 0.000 2.019 493 A HA -0.206 4.019 4.320 -0.158 0.000 0.219 493 A C 2.166 179.753 177.584 0.006 0.000 1.164 493 A CA 1.570 53.600 52.037 -0.011 0.000 0.644 493 A CB -0.305 18.680 19.000 -0.024 0.000 0.805 493 A HN 0.322 nan 8.150 nan 0.000 0.449 494 K N -1.511 118.902 120.400 0.022 0.000 2.444 494 K HA 0.260 4.485 4.320 -0.158 0.000 0.193 494 K C 0.894 177.504 176.600 0.016 0.000 1.024 494 K CA 0.505 56.803 56.287 0.019 0.000 1.077 494 K CB 0.045 32.560 32.500 0.025 0.000 0.833 494 K HN 0.638 nan 8.250 nan 0.000 0.517 495 G N 0.981 109.788 108.800 0.011 0.000 2.137 495 G HA2 -0.293 3.572 3.960 -0.158 0.000 0.237 495 G HA3 -0.293 3.572 3.960 -0.158 0.000 0.237 495 G C 0.792 175.683 174.900 -0.015 0.000 1.002 495 G CA 0.531 45.629 45.100 -0.004 0.000 0.702 495 G HN 0.296 nan 8.290 nan 0.000 0.515 496 S N -1.029 114.670 115.700 -0.001 0.000 2.400 496 S HA 0.053 4.428 4.470 -0.158 0.000 0.232 496 S C 2.127 176.695 174.600 -0.054 0.000 1.025 496 S CA 1.611 59.823 58.200 0.019 0.000 0.993 496 S CB -0.146 63.136 63.200 0.137 0.000 0.808 496 S HN 0.623 nan 8.310 nan 0.000 0.478 497 L N 0.275 121.404 121.223 -0.157 0.000 2.693 497 L HA 0.157 4.402 4.340 -0.158 0.000 0.235 497 L C 2.134 178.918 176.870 -0.143 0.000 1.127 497 L CA 0.250 54.963 54.840 -0.212 0.000 0.914 497 L CB -0.243 41.566 42.059 -0.416 0.000 1.193 497 L HN 0.242 nan 8.230 nan 0.000 0.502 498 T N 0.198 114.696 114.554 -0.093 0.000 2.708 498 T HA -0.130 4.125 4.350 -0.158 0.000 0.266 498 T C 1.909 176.579 174.700 -0.050 0.000 1.037 498 T CA 1.604 63.668 62.100 -0.059 0.000 1.146 498 T CB -0.310 68.542 68.868 -0.026 0.000 0.865 498 T HN 0.521 nan 8.240 nan 0.000 0.435 499 G N 1.140 109.915 108.800 -0.043 0.000 2.498 499 G HA2 -0.085 3.780 3.960 -0.158 0.000 0.219 499 G HA3 -0.085 3.780 3.960 -0.158 0.000 0.219 499 G C 1.364 176.239 174.900 -0.041 0.000 1.119 499 G CA 0.332 45.411 45.100 -0.034 0.000 0.766 499 G HN 0.462 nan 8.290 nan 0.000 0.552 500 L N -0.610 120.576 121.223 -0.061 0.000 2.313 500 L HA 0.205 4.450 4.340 -0.158 0.000 0.214 500 L C 1.172 177.997 176.870 -0.075 0.000 1.119 500 L CA -0.424 54.376 54.840 -0.067 0.000 0.809 500 L CB -0.289 41.716 42.059 -0.089 0.000 0.933 500 L HN 0.141 nan 8.230 nan 0.000 0.449 501 L N 1.319 122.497 121.223 -0.075 0.000 2.416 501 L HA 0.237 4.483 4.340 -0.158 0.000 0.272 501 L C -1.963 174.884 176.870 -0.039 0.000 1.161 501 L CA -1.369 53.431 54.840 -0.068 0.000 0.845 501 L CB 0.103 42.138 42.059 -0.040 0.000 1.119 501 L HN -0.213 nan 8.230 nan 0.000 0.464 502 P HA 0.142 nan 4.420 nan 0.000 0.268 502 P C -1.084 176.210 177.300 -0.010 0.000 1.208 502 P CA -0.226 62.861 63.100 -0.021 0.000 0.777 502 P CB 0.429 32.118 31.700 -0.018 0.000 0.875 503 A N 1.851 124.665 122.820 -0.009 0.000 2.425 503 A HA 0.472 4.697 4.320 -0.158 0.000 0.242 503 A C 1.316 178.898 177.584 -0.004 0.000 1.077 503 A CA 0.379 52.413 52.037 -0.006 0.000 0.781 503 A CB -1.084 17.912 19.000 -0.006 0.000 1.020 503 A HN 0.894 nan 8.150 nan 0.000 0.494 504 G N 0.229 109.026 108.800 -0.005 0.000 2.198 504 G HA2 -0.167 3.698 3.960 -0.158 0.000 0.257 504 G HA3 -0.167 3.698 3.960 -0.158 0.000 0.257 504 G C 0.485 175.378 174.900 -0.011 0.000 1.042 504 G CA 0.417 45.513 45.100 -0.006 0.000 0.791 504 G HN 1.166 nan 8.290 nan 0.000 0.502 505 V N -0.550 119.355 119.914 -0.014 0.000 2.581 505 V HA 0.339 4.364 4.120 -0.158 0.000 0.240 505 V C 1.594 177.645 176.094 -0.072 0.000 1.054 505 V CA 1.224 63.506 62.300 -0.029 0.000 1.076 505 V CB 0.035 31.857 31.823 -0.002 0.000 0.748 505 V HN 0.359 nan 8.190 nan 0.000 0.474 506 L N 0.742 121.928 121.223 -0.060 0.000 2.325 506 L HA 0.290 4.536 4.340 -0.158 0.000 0.279 506 L C -1.455 175.396 176.870 -0.031 0.000 1.054 506 L CA -1.559 53.234 54.840 -0.078 0.000 0.804 506 L CB 1.190 43.220 42.059 -0.048 0.000 1.200 506 L HN 0.030 nan 8.230 nan 0.000 0.436 507 P HA -0.207 nan 4.420 nan 0.000 0.216 507 P C 1.147 178.468 177.300 0.034 0.000 1.154 507 P CA 1.396 64.497 63.100 0.001 0.000 0.865 507 P CB 0.229 31.929 31.700 0.000 0.000 0.789 508 S N -3.243 112.498 115.700 0.068 0.000 2.540 508 S HA 0.217 4.592 4.470 -0.158 0.000 0.218 508 S C 0.493 175.104 174.600 0.019 0.000 0.977 508 S CA -0.262 57.984 58.200 0.078 0.000 0.918 508 S CB -0.657 62.657 63.200 0.190 0.000 0.806 508 S HN -0.064 nan 8.310 nan 0.000 0.496 509 L N 0.000 121.231 121.223 0.013 0.000 2.949 509 L HA 0.000 4.245 4.340 -0.158 0.000 0.249 509 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 509 L CB 0.000 42.062 42.059 0.004 0.000 0.961 509 L HN 0.000 nan 8.230 nan 0.000 0.502