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 1jkj_1_E DATA FIRST_RESID 1 DATA SEQUENCE MNLHEYQAKQ LFARYGLPAP VGYACTTPRE AEEAASKIGA GPWVVKCQVH DATA SEQUENCE AGGRGKAGGV KVVNSKEDIR AFAENWLGKR LVTYQTDANG QPVNQILVEA DATA SEQUENCE ATDIAKELYL GAVVDRSSRR VVFMASTEGG VEIEKVAEET PHLIHKVALD DATA SEQUENCE PLTGPMPYQG RELAFKLGLE GKLVQQFTKI FMGLATIFLE RDLALIEINP DATA SEQUENCE LVITKQGDLI CLDGKLGADG NALFRQPDLR EMRDQSQEDP REAQAAQWEL DATA SEQUENCE NYVALDGNIG CMVNGAGLAM GTMDIVKLHG GEPANFLDVG GGATKERVTE DATA SEQUENCE AFKIILSDDK VKAVLVNIFG GIVRCDLIAD GIIGAVAEVG VNVPVVVRLE DATA SEQUENCE GNNAELGAKK LADSGLNIIA AKGLTDAAQQ VVAAV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.154 176.300 -0.244 0.000 1.140 1 M CA 0.000 55.208 55.300 -0.153 0.000 0.988 1 M CB 0.000 32.529 32.600 -0.118 0.000 1.302 2 N N 1.321 119.808 118.700 -0.356 0.000 2.515 2 N HA 0.784 5.523 4.740 -0.002 0.000 0.279 2 N C -1.322 173.722 175.510 -0.776 0.000 1.164 2 N CA -0.629 52.063 53.050 -0.596 0.000 0.982 2 N CB 1.184 39.203 38.487 -0.780 0.000 1.170 2 N HN 0.455 nan 8.380 nan 0.000 0.474 3 L N 0.817 121.657 121.223 -0.638 0.000 2.319 3 L HA 0.419 4.757 4.340 -0.002 0.000 0.267 3 L C 0.108 176.734 176.870 -0.407 0.000 1.011 3 L CA -1.001 53.560 54.840 -0.465 0.000 0.818 3 L CB 1.288 43.149 42.059 -0.329 0.000 1.316 3 L HN 0.487 nan 8.230 nan 0.000 0.432 4 H N 0.764 119.738 119.070 -0.159 0.000 2.607 4 H HA 0.015 4.570 4.556 -0.002 0.000 0.367 4 H C 0.501 175.703 175.328 -0.211 0.000 1.181 4 H CA 0.081 56.081 56.048 -0.080 0.000 1.402 4 H CB 1.593 31.261 29.762 -0.158 0.000 1.474 4 H HN 0.694 nan 8.280 nan 0.000 0.596 5 E N 2.138 122.390 120.200 0.087 0.000 2.085 5 E HA -0.251 4.098 4.350 -0.002 0.000 0.194 5 E C 1.609 178.188 176.600 -0.036 0.000 0.994 5 E CA 1.561 57.965 56.400 0.006 0.000 0.801 5 E CB -0.189 29.557 29.700 0.078 0.000 0.743 5 E HN 0.729 nan 8.360 nan 0.000 0.453 6 Y N 0.294 120.595 120.300 0.001 0.000 2.352 6 Y HA -0.068 4.481 4.550 -0.002 0.000 0.292 6 Y C 1.949 177.805 175.900 -0.074 0.000 1.136 6 Y CA 1.257 59.332 58.100 -0.042 0.000 1.227 6 Y CB -0.515 37.924 38.460 -0.036 0.000 0.991 6 Y HN 0.021 nan 8.280 nan 0.000 0.545 7 Q N 0.746 120.115 119.800 -0.717 0.000 2.187 7 Q HA 0.025 4.364 4.340 -0.002 0.000 0.199 7 Q C 2.587 178.340 176.000 -0.411 0.000 0.957 7 Q CA 0.995 56.460 55.803 -0.563 0.000 0.857 7 Q CB -0.202 28.180 28.738 -0.594 0.000 0.929 7 Q HN 0.657 nan 8.270 nan 0.000 0.453 8 A N 1.521 124.063 122.820 -0.464 0.000 1.930 8 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 8 A C 1.879 178.799 177.584 -1.108 0.000 1.175 8 A CA 1.298 52.888 52.037 -0.745 0.000 0.627 8 A CB -0.190 18.407 19.000 -0.671 0.000 0.815 8 A HN 0.139 nan 8.150 nan 0.000 0.443 9 K N -0.455 119.581 120.400 -0.608 0.000 2.097 9 K HA -0.142 4.177 4.320 -0.002 0.000 0.205 9 K C 2.308 178.809 176.600 -0.164 0.000 1.050 9 K CA 1.500 57.594 56.287 -0.322 0.000 0.938 9 K CB -0.175 32.288 32.500 -0.063 0.000 0.718 9 K HN 0.612 nan 8.250 nan 0.000 0.442 10 Q N 0.709 120.424 119.800 -0.143 0.000 2.084 10 Q HA -0.139 4.200 4.340 -0.002 0.000 0.202 10 Q C 2.213 178.190 176.000 -0.038 0.000 0.978 10 Q CA 1.188 56.957 55.803 -0.056 0.000 0.844 10 Q CB -0.147 28.573 28.738 -0.030 0.000 0.898 10 Q HN 0.294 nan 8.270 nan 0.000 0.426 11 L N -0.201 120.951 121.223 -0.119 0.000 2.012 11 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 11 L C 2.262 179.279 176.870 0.246 0.000 1.073 11 L CA 1.026 55.879 54.840 0.021 0.000 0.748 11 L CB -0.343 41.659 42.059 -0.095 0.000 0.891 11 L HN 0.211 nan 8.230 nan 0.000 0.431 12 F N 0.028 120.014 119.950 0.061 0.000 2.095 12 F HA -0.255 4.271 4.527 -0.002 0.000 0.298 12 F C 2.659 178.509 175.800 0.085 0.000 1.104 12 F CA 0.986 59.021 58.000 0.059 0.000 1.232 12 F CB -1.570 37.433 39.000 0.004 0.000 0.987 12 F HN 0.080 nan 8.300 nan 0.000 0.475 13 A N 0.104 123.067 122.820 0.238 0.000 1.908 13 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 13 A C 2.359 179.996 177.584 0.087 0.000 1.181 13 A CA 1.659 53.771 52.037 0.124 0.000 0.627 13 A CB -0.779 18.256 19.000 0.059 0.000 0.818 13 A HN 0.326 nan 8.150 nan 0.000 0.445 14 R N -2.266 118.285 120.500 0.085 0.000 2.193 14 R HA -0.113 4.226 4.340 -0.002 0.000 0.229 14 R C 0.512 176.715 176.300 -0.161 0.000 1.110 14 R CA 1.275 57.350 56.100 -0.043 0.000 0.988 14 R CB -0.248 30.009 30.300 -0.070 0.000 0.871 14 R HN 0.673 nan 8.270 nan 0.000 0.458 15 Y N -0.629 119.692 120.300 0.035 0.000 2.625 15 Y HA 0.238 4.787 4.550 -0.002 0.000 0.285 15 Y C 1.362 177.259 175.900 -0.004 0.000 1.168 15 Y CA 0.172 58.280 58.100 0.014 0.000 1.250 15 Y CB 0.819 39.293 38.460 0.023 0.000 1.130 15 Y HN 0.191 nan 8.280 nan 0.000 0.526 16 G N 0.428 109.280 108.800 0.086 0.000 2.175 16 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.265 16 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.265 16 G C 0.213 175.138 174.900 0.042 0.000 0.979 16 G CA 0.257 45.385 45.100 0.046 0.000 0.663 16 G HN 0.309 nan 8.290 nan 0.000 0.533 17 L N 1.394 122.658 121.223 0.067 0.000 2.436 17 L HA 0.452 4.791 4.340 -0.002 0.000 0.265 17 L C -1.433 175.451 176.870 0.022 0.000 1.168 17 L CA -1.793 53.041 54.840 -0.011 0.000 0.815 17 L CB 0.711 42.707 42.059 -0.105 0.000 1.109 17 L HN 0.027 nan 8.230 nan 0.000 0.462 18 P HA 0.485 nan 4.420 nan 0.000 0.294 18 P C -1.418 175.908 177.300 0.044 0.000 1.294 18 P CA -0.349 62.762 63.100 0.018 0.000 0.827 18 P CB 2.182 33.882 31.700 -0.000 0.000 0.992 19 A N 4.137 127.001 122.820 0.073 0.000 2.566 19 A HA 0.797 5.116 4.320 -0.002 0.000 0.292 19 A C -2.882 174.738 177.584 0.060 0.000 1.112 19 A CA -1.729 50.365 52.037 0.095 0.000 0.707 19 A CB 0.466 19.564 19.000 0.163 0.000 1.302 19 A HN 0.317 nan 8.150 nan 0.000 0.409 20 P HA 0.314 nan 4.420 nan 0.000 0.272 20 P C -0.394 176.924 177.300 0.030 0.000 1.223 20 P CA -0.261 62.867 63.100 0.047 0.000 0.784 20 P CB 0.444 32.177 31.700 0.055 0.000 0.923 21 V N 2.162 122.095 119.914 0.032 0.000 2.540 21 V HA 0.443 4.561 4.120 -0.002 0.000 0.297 21 V C 1.095 177.189 176.094 -0.001 0.000 1.024 21 V CA 1.257 63.559 62.300 0.002 0.000 1.105 21 V CB -0.158 31.702 31.823 0.061 0.000 0.938 21 V HN 0.918 nan 8.190 nan 0.000 0.482 22 G N 3.999 112.702 108.800 -0.162 0.000 2.608 22 G HA2 0.653 4.612 3.960 -0.002 0.000 0.291 22 G HA3 0.653 4.612 3.960 -0.002 0.000 0.291 22 G C -2.207 172.399 174.900 -0.489 0.000 1.425 22 G CA -0.544 44.482 45.100 -0.123 0.000 0.787 22 G HN 0.385 nan 8.290 nan 0.000 0.484 23 Y N -0.510 119.785 120.300 -0.008 0.000 2.470 23 Y HA 0.655 5.204 4.550 -0.002 0.000 0.341 23 Y C 0.404 176.244 175.900 -0.099 0.000 1.021 23 Y CA -0.673 57.398 58.100 -0.047 0.000 1.025 23 Y CB 2.501 40.926 38.460 -0.058 0.000 1.266 23 Y HN 0.836 nan 8.280 nan 0.000 0.448 24 A N 2.078 124.854 122.820 -0.073 0.000 2.328 24 A HA 0.698 5.017 4.320 -0.002 0.000 0.284 24 A C -0.855 176.612 177.584 -0.195 0.000 1.160 24 A CA -0.326 51.526 52.037 -0.308 0.000 0.818 24 A CB -0.053 18.414 19.000 -0.888 0.000 1.087 24 A HN 0.821 nan 8.150 nan 0.000 0.504 25 C N 1.494 120.698 119.300 -0.159 0.000 2.498 25 C HA 0.620 5.078 4.460 -0.002 0.000 0.316 25 C C 1.595 176.524 174.990 -0.102 0.000 1.209 25 C CA 0.141 59.100 59.018 -0.098 0.000 1.518 25 C CB 1.309 29.020 27.740 -0.048 0.000 2.147 25 C HN 0.955 nan 8.230 nan 0.000 0.483 26 T N -2.175 112.328 114.554 -0.085 0.000 3.069 26 T HA 0.211 4.559 4.350 -0.002 0.000 0.252 26 T C 0.454 175.129 174.700 -0.041 0.000 1.053 26 T CA 0.392 62.451 62.100 -0.068 0.000 0.964 26 T CB -0.146 68.683 68.868 -0.065 0.000 1.005 26 T HN 0.857 nan 8.240 nan 0.000 0.532 27 T N -1.900 112.632 114.554 -0.037 0.000 2.896 27 T HA 0.559 4.908 4.350 -0.002 0.000 0.297 27 T C -2.698 171.989 174.700 -0.023 0.000 1.108 27 T CA -1.712 60.372 62.100 -0.028 0.000 1.004 27 T CB 2.009 70.858 68.868 -0.032 0.000 1.159 27 T HN -0.346 nan 8.240 nan 0.000 0.499 28 P HA 0.018 nan 4.420 nan 0.000 0.218 28 P C 1.576 178.856 177.300 -0.032 0.000 1.149 28 P CA 0.613 63.708 63.100 -0.008 0.000 0.817 28 P CB 0.131 31.827 31.700 -0.006 0.000 0.785 29 R N 0.490 120.966 120.500 -0.041 0.000 2.081 29 R HA -0.152 4.186 4.340 -0.002 0.000 0.235 29 R C 1.958 178.210 176.300 -0.079 0.000 1.131 29 R CA 1.600 57.666 56.100 -0.057 0.000 0.960 29 R CB -0.352 29.919 30.300 -0.050 0.000 0.856 29 R HN 0.187 nan 8.270 nan 0.000 0.436 30 E N -0.176 119.980 120.200 -0.074 0.000 2.072 30 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 30 E C 1.985 178.515 176.600 -0.117 0.000 0.985 30 E CA 1.024 57.365 56.400 -0.097 0.000 0.801 30 E CB -0.096 29.558 29.700 -0.076 0.000 0.750 30 E HN 0.468 nan 8.360 nan 0.000 0.452 31 A N 2.211 124.983 122.820 -0.080 0.000 1.883 31 A HA -0.269 4.050 4.320 -0.002 0.000 0.217 31 A C 2.127 179.622 177.584 -0.148 0.000 1.186 31 A CA 1.904 53.895 52.037 -0.076 0.000 0.624 31 A CB -0.639 18.360 19.000 -0.002 0.000 0.822 31 A HN 0.420 nan 8.150 nan 0.000 0.444 32 E N -0.107 120.011 120.200 -0.136 0.000 2.152 32 E HA -0.201 4.147 4.350 -0.002 0.000 0.192 32 E C 1.562 178.016 176.600 -0.244 0.000 0.983 32 E CA 1.286 57.572 56.400 -0.189 0.000 0.818 32 E CB -0.389 29.235 29.700 -0.127 0.000 0.758 32 E HN 0.728 nan 8.360 nan 0.000 0.467 33 E N 0.733 120.808 120.200 -0.209 0.000 2.274 33 E HA -0.064 4.285 4.350 -0.002 0.000 0.194 33 E C 2.020 178.429 176.600 -0.320 0.000 0.996 33 E CA 0.709 56.972 56.400 -0.229 0.000 0.840 33 E CB -0.033 29.555 29.700 -0.186 0.000 0.772 33 E HN 0.445 nan 8.360 nan 0.000 0.491 34 A N 1.429 124.034 122.820 -0.358 0.000 2.019 34 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 34 A C 2.345 179.678 177.584 -0.417 0.000 1.164 34 A CA 1.456 53.226 52.037 -0.445 0.000 0.644 34 A CB -0.509 18.328 19.000 -0.272 0.000 0.805 34 A HN 0.306 nan 8.150 nan 0.000 0.449 35 A N -0.579 121.892 122.820 -0.582 0.000 1.873 35 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 35 A C 2.461 179.837 177.584 -0.346 0.000 1.193 35 A CA 2.248 53.699 52.037 -0.977 0.000 0.629 35 A CB -0.997 17.198 19.000 -1.341 0.000 0.826 35 A HN 0.445 nan 8.150 nan 0.000 0.447 36 S N -0.808 114.762 115.700 -0.216 0.000 2.428 36 S HA -0.062 4.407 4.470 -0.002 0.000 0.230 36 S C 1.889 176.478 174.600 -0.018 0.000 1.014 36 S CA 1.219 59.395 58.200 -0.040 0.000 0.957 36 S CB -0.171 63.000 63.200 -0.049 0.000 0.784 36 S HN 0.583 nan 8.310 nan 0.000 0.499 37 K N 0.714 121.045 120.400 -0.115 0.000 2.097 37 K HA 0.037 4.356 4.320 -0.002 0.000 0.205 37 K C 1.765 178.424 176.600 0.098 0.000 1.050 37 K CA 1.039 57.276 56.287 -0.083 0.000 0.938 37 K CB -0.200 32.069 32.500 -0.386 0.000 0.718 37 K HN 0.351 nan 8.250 nan 0.000 0.442 38 I N -0.110 120.546 120.570 0.143 0.000 2.233 38 I HA -0.111 4.058 4.170 -0.002 0.000 0.243 38 I C 1.328 177.609 176.117 0.274 0.000 1.093 38 I CA 0.952 62.425 61.300 0.289 0.000 1.380 38 I CB -0.017 38.215 38.000 0.386 0.000 1.067 38 I HN 0.352 nan 8.210 nan 0.000 0.413 39 G N -0.280 108.717 108.800 0.328 0.000 2.250 39 G HA2 0.178 4.137 3.960 -0.002 0.000 0.252 39 G HA3 0.178 4.137 3.960 -0.002 0.000 0.252 39 G C -0.834 174.269 174.900 0.340 0.000 1.325 39 G CA -0.454 44.801 45.100 0.257 0.000 1.091 39 G HN 0.416 nan 8.290 nan 0.000 0.476 40 A N 0.126 123.026 122.820 0.134 0.000 2.531 40 A HA 0.622 4.940 4.320 -0.002 0.000 0.236 40 A C 1.369 178.741 177.584 -0.353 0.000 1.062 40 A CA 1.545 53.576 52.037 -0.011 0.000 0.760 40 A CB -0.111 18.855 19.000 -0.056 0.000 0.995 40 A HN 2.334 nan 8.150 nan 0.000 0.501 41 G N 1.656 109.936 108.800 -0.866 0.000 2.570 41 G HA2 0.497 4.456 3.960 -0.002 0.000 0.276 41 G HA3 0.497 4.456 3.960 -0.002 0.000 0.276 41 G C -1.887 172.514 174.900 -0.832 0.000 1.346 41 G CA -0.686 43.295 45.100 -1.865 0.000 1.034 41 G HN 0.707 nan 8.290 nan 0.000 0.512 42 P HA 0.262 nan 4.420 nan 0.000 0.279 42 P C -0.872 175.973 177.300 -0.757 0.000 1.282 42 P CA -0.260 62.386 63.100 -0.757 0.000 0.788 42 P CB 1.054 32.574 31.700 -0.301 0.000 1.139 43 W N -1.164 120.125 121.300 -0.018 0.000 2.844 43 W HA 0.374 5.033 4.660 -0.002 0.000 0.340 43 W C -1.022 175.464 176.519 -0.055 0.000 1.093 43 W CA -0.623 56.709 57.345 -0.023 0.000 1.212 43 W CB 2.008 31.457 29.460 -0.018 0.000 1.422 43 W HN -0.052 nan 8.180 nan 0.000 0.515 44 V N 3.342 123.354 119.914 0.162 0.000 2.439 44 V HA 0.354 4.472 4.120 -0.002 0.000 0.282 44 V C 0.109 176.194 176.094 -0.015 0.000 1.039 44 V CA -0.792 61.529 62.300 0.036 0.000 0.913 44 V CB 0.992 32.831 31.823 0.028 0.000 0.983 44 V HN 0.313 nan 8.190 nan 0.000 0.460 45 V N 2.545 122.342 119.914 -0.195 0.000 2.495 45 V HA 0.761 4.880 4.120 -0.002 0.000 0.298 45 V C -0.653 175.250 176.094 -0.319 0.000 1.031 45 V CA -0.886 61.227 62.300 -0.312 0.000 0.871 45 V CB 1.563 33.004 31.823 -0.637 0.000 0.988 45 V HN 0.893 nan 8.190 nan 0.000 0.432 46 K N 3.784 124.164 120.400 -0.033 0.000 2.541 46 K HA 0.561 4.880 4.320 -0.002 0.000 0.250 46 K C -1.098 175.580 176.600 0.131 0.000 0.950 46 K CA -0.435 55.889 56.287 0.061 0.000 0.805 46 K CB 1.986 34.506 32.500 0.033 0.000 1.166 46 K HN 0.784 nan 8.250 nan 0.000 0.430 47 C N 2.700 122.060 119.300 0.100 0.000 2.642 47 C HA 0.043 4.502 4.460 -0.002 0.000 0.420 47 C C 0.386 175.361 174.990 -0.025 0.000 1.349 47 C CA -0.262 58.721 59.018 -0.059 0.000 1.821 47 C CB -0.354 27.155 27.740 -0.385 0.000 2.637 47 C HN 0.575 nan 8.230 nan 0.000 0.605 48 Q N 2.564 122.351 119.800 -0.022 0.000 2.398 48 Q HA 0.544 4.883 4.340 -0.002 0.000 0.251 48 Q C -0.273 175.776 176.000 0.082 0.000 0.999 48 Q CA -0.011 55.810 55.803 0.031 0.000 0.874 48 Q CB 1.258 29.945 28.738 -0.086 0.000 1.215 48 Q HN 0.739 nan 8.270 nan 0.000 0.470 49 V N -0.931 119.095 119.914 0.186 0.000 3.078 49 V HA 0.422 4.541 4.120 -0.002 0.000 0.311 49 V C 0.641 176.836 176.094 0.168 0.000 1.138 49 V CA -0.794 61.597 62.300 0.152 0.000 1.007 49 V CB 1.912 33.739 31.823 0.006 0.000 1.045 49 V HN 0.606 nan 8.190 nan 0.000 0.432 50 H N 1.770 120.822 119.070 -0.030 0.000 2.389 50 H HA 0.325 4.880 4.556 -0.002 0.000 0.299 50 H C 1.567 176.840 175.328 -0.093 0.000 1.081 50 H CA 1.535 57.503 56.048 -0.135 0.000 1.345 50 H CB -0.252 29.394 29.762 -0.194 0.000 1.393 50 H HN 1.011 nan 8.280 nan 0.000 0.520 51 A N 0.868 123.709 122.820 0.036 0.000 2.448 51 A HA 0.439 4.758 4.320 -0.002 0.000 0.239 51 A C 1.278 178.816 177.584 -0.077 0.000 1.080 51 A CA 0.386 52.390 52.037 -0.056 0.000 0.779 51 A CB -0.107 18.828 19.000 -0.107 0.000 1.026 51 A HN 0.414 nan 8.150 nan 0.000 0.499 52 G N -1.441 107.275 108.800 -0.139 0.000 2.535 52 G HA2 0.557 4.516 3.960 -0.002 0.000 0.303 52 G HA3 0.557 4.516 3.960 -0.002 0.000 0.303 52 G C 0.946 175.731 174.900 -0.192 0.000 1.237 52 G CA -0.066 44.970 45.100 -0.105 0.000 0.986 52 G HN 2.268 nan 8.290 nan 0.000 0.494 53 G N -1.112 107.682 108.800 -0.010 0.000 2.176 53 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.252 53 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.252 53 G C 1.158 176.081 174.900 0.038 0.000 1.024 53 G CA 0.759 45.926 45.100 0.112 0.000 0.755 53 G HN 0.724 nan 8.290 nan 0.000 0.507 54 R N -0.183 120.317 120.500 -0.000 0.000 2.115 54 R HA 0.083 4.422 4.340 -0.002 0.000 0.226 54 R C 2.964 179.264 176.300 0.000 0.000 1.100 54 R CA 1.323 57.400 56.100 -0.039 0.000 0.980 54 R CB -0.343 29.925 30.300 -0.053 0.000 0.875 54 R HN 0.420 nan 8.270 nan 0.000 0.445 55 G N 1.525 110.351 108.800 0.043 0.000 2.453 55 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.215 55 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.215 55 G C 1.209 176.158 174.900 0.083 0.000 1.201 55 G CA 0.557 45.694 45.100 0.063 0.000 0.784 55 G HN 0.197 nan 8.290 nan 0.000 0.545 56 K N 0.580 121.042 120.400 0.102 0.000 2.211 56 K HA -0.013 4.306 4.320 -0.002 0.000 0.204 56 K C 2.462 179.129 176.600 0.113 0.000 1.047 56 K CA 0.889 57.242 56.287 0.110 0.000 0.935 56 K CB -0.130 32.452 32.500 0.135 0.000 0.728 56 K HN 0.307 nan 8.250 nan 0.000 0.452 57 A N -0.116 122.763 122.820 0.098 0.000 2.275 57 A HA 0.229 4.548 4.320 -0.002 0.000 0.212 57 A C 1.220 178.886 177.584 0.138 0.000 1.201 57 A CA 0.724 52.822 52.037 0.100 0.000 0.843 57 A CB -0.023 19.008 19.000 0.052 0.000 0.873 57 A HN 0.387 nan 8.150 nan 0.000 0.492 58 G N -2.052 106.835 108.800 0.144 0.000 2.157 58 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.239 58 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.239 58 G C 1.021 176.066 174.900 0.243 0.000 0.982 58 G CA 0.297 45.550 45.100 0.254 0.000 0.650 58 G HN 1.299 nan 8.290 nan 0.000 0.527 59 G N -0.903 107.874 108.800 -0.038 0.000 2.985 59 G HA2 0.455 4.414 3.960 -0.002 0.000 0.209 59 G HA3 0.455 4.414 3.960 -0.002 0.000 0.209 59 G C 0.206 175.153 174.900 0.079 0.000 1.165 59 G CA 0.861 45.820 45.100 -0.234 0.000 0.776 59 G HN 1.082 nan 8.290 nan 0.000 0.541 60 V N 0.358 120.333 119.914 0.101 0.000 2.569 60 V HA 0.506 4.625 4.120 -0.002 0.000 0.301 60 V C -0.606 175.491 176.094 0.005 0.000 1.044 60 V CA -0.887 61.427 62.300 0.023 0.000 0.874 60 V CB 1.867 33.702 31.823 0.019 0.000 1.002 60 V HN 0.125 nan 8.190 nan 0.000 0.424 61 K N 2.979 123.291 120.400 -0.146 0.000 2.502 61 K HA 0.755 5.074 4.320 -0.002 0.000 0.257 61 K C -1.563 174.960 176.600 -0.129 0.000 0.938 61 K CA -0.847 55.377 56.287 -0.106 0.000 0.819 61 K CB 3.126 35.586 32.500 -0.067 0.000 1.333 61 K HN 0.383 nan 8.250 nan 0.000 0.434 62 V N 2.908 122.796 119.914 -0.043 0.000 2.370 62 V HA 0.367 4.486 4.120 -0.002 0.000 0.279 62 V C -0.048 176.049 176.094 0.006 0.000 1.029 62 V CA -0.745 61.543 62.300 -0.020 0.000 0.870 62 V CB 1.035 32.850 31.823 -0.014 0.000 0.984 62 V HN 0.582 nan 8.190 nan 0.000 0.451 63 V N 2.263 122.208 119.914 0.052 0.000 3.046 63 V HA 0.753 4.872 4.120 -0.002 0.000 0.316 63 V C -0.001 176.189 176.094 0.160 0.000 1.104 63 V CA -0.722 61.643 62.300 0.108 0.000 1.006 63 V CB 2.327 34.228 31.823 0.129 0.000 1.058 63 V HN 0.824 nan 8.190 nan 0.000 0.440 64 N N -0.060 118.731 118.700 0.152 0.000 2.299 64 N HA 0.291 5.030 4.740 -0.002 0.000 0.246 64 N C -0.219 175.467 175.510 0.293 0.000 1.254 64 N CA 0.294 53.394 53.050 0.082 0.000 0.879 64 N CB 0.515 38.972 38.487 -0.050 0.000 1.214 64 N HN 1.048 nan 8.380 nan 0.000 0.510 65 S N -1.161 114.792 115.700 0.421 0.000 2.540 65 S HA 0.416 4.885 4.470 -0.002 0.000 0.275 65 S C 0.394 175.122 174.600 0.213 0.000 1.123 65 S CA -0.847 57.561 58.200 0.346 0.000 0.907 65 S CB 2.257 65.560 63.200 0.172 0.000 1.081 65 S HN 0.026 nan 8.310 nan 0.000 0.476 66 K N 1.073 121.512 120.400 0.065 0.000 2.113 66 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 66 K C 1.334 177.913 176.600 -0.036 0.000 1.047 66 K CA 2.078 58.294 56.287 -0.119 0.000 0.928 66 K CB -0.234 32.191 32.500 -0.124 0.000 0.716 66 K HN 0.643 nan 8.250 nan 0.000 0.446 67 E N 1.078 121.291 120.200 0.021 0.000 2.077 67 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 67 E C 1.608 178.241 176.600 0.054 0.000 0.989 67 E CA 1.394 57.813 56.400 0.031 0.000 0.800 67 E CB -0.243 29.481 29.700 0.039 0.000 0.746 67 E HN 0.247 nan 8.360 nan 0.000 0.452 68 D N -0.015 120.436 120.400 0.084 0.000 2.144 68 D HA -0.068 4.571 4.640 -0.002 0.000 0.200 68 D C 1.985 178.367 176.300 0.137 0.000 0.978 68 D CA 0.610 54.680 54.000 0.115 0.000 0.833 68 D CB -0.154 40.724 40.800 0.131 0.000 0.961 68 D HN 0.178 nan 8.370 nan 0.000 0.470 69 I N 0.687 121.309 120.570 0.087 0.000 2.127 69 I HA -0.290 3.879 4.170 -0.002 0.000 0.241 69 I C 2.601 178.793 176.117 0.126 0.000 1.075 69 I CA 1.076 62.418 61.300 0.070 0.000 1.334 69 I CB -0.174 37.776 38.000 -0.082 0.000 1.040 69 I HN -0.053 nan 8.210 nan 0.000 0.405 70 R N 1.486 122.018 120.500 0.054 0.000 2.083 70 R HA -0.206 4.133 4.340 -0.002 0.000 0.237 70 R C 2.304 178.648 176.300 0.074 0.000 1.137 70 R CA 1.923 58.050 56.100 0.045 0.000 0.951 70 R CB -0.424 29.879 30.300 0.004 0.000 0.851 70 R HN 0.342 nan 8.270 nan 0.000 0.434 71 A N 0.262 123.134 122.820 0.086 0.000 1.902 71 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 71 A C 2.092 179.739 177.584 0.106 0.000 1.181 71 A CA 1.380 53.459 52.037 0.070 0.000 0.623 71 A CB -0.878 18.165 19.000 0.071 0.000 0.818 71 A HN 0.576 nan 8.150 nan 0.000 0.443 72 F N 0.994 120.978 119.950 0.056 0.000 2.102 72 F HA -0.087 4.439 4.527 -0.002 0.000 0.298 72 F C 2.516 178.416 175.800 0.166 0.000 1.105 72 F CA 1.398 59.479 58.000 0.135 0.000 1.239 72 F CB -0.407 38.701 39.000 0.180 0.000 0.991 72 F HN 0.249 nan 8.300 nan 0.000 0.474 73 A N -0.069 122.917 122.820 0.276 0.000 1.902 73 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 73 A C 2.119 179.711 177.584 0.015 0.000 1.181 73 A CA 1.962 54.087 52.037 0.147 0.000 0.623 73 A CB -0.946 18.135 19.000 0.135 0.000 0.818 73 A HN 0.560 nan 8.150 nan 0.000 0.443 74 E N -0.730 119.464 120.200 -0.011 0.000 2.106 74 E HA -0.197 4.152 4.350 -0.002 0.000 0.192 74 E C 1.998 178.517 176.600 -0.135 0.000 0.984 74 E CA 1.104 57.470 56.400 -0.056 0.000 0.806 74 E CB -0.157 29.516 29.700 -0.046 0.000 0.750 74 E HN 0.699 nan 8.360 nan 0.000 0.458 75 N N -0.299 118.268 118.700 -0.223 0.000 2.084 75 N HA -0.168 4.571 4.740 -0.002 0.000 0.190 75 N C 1.156 176.326 175.510 -0.566 0.000 1.030 75 N CA 1.435 54.217 53.050 -0.448 0.000 0.849 75 N CB -0.086 38.026 38.487 -0.625 0.000 1.012 75 N HN 0.193 nan 8.380 nan 0.000 0.423 76 W N 0.202 121.307 121.300 -0.324 0.000 2.630 76 W HA 0.358 5.017 4.660 -0.002 0.000 0.271 76 W C 0.037 176.454 176.519 -0.171 0.000 1.244 76 W CA -0.697 56.474 57.345 -0.289 0.000 1.353 76 W CB -0.047 29.134 29.460 -0.465 0.000 1.080 76 W HN -0.108 nan 8.180 nan 0.000 0.594 77 L N 1.598 122.869 121.223 0.080 0.000 2.559 77 L HA 0.134 4.473 4.340 -0.002 0.000 0.274 77 L C 1.534 178.420 176.870 0.025 0.000 1.205 77 L CA 1.235 56.102 54.840 0.044 0.000 0.907 77 L CB -0.171 41.897 42.059 0.015 0.000 1.153 77 L HN 0.457 nan 8.230 nan 0.000 0.490 78 G N 2.155 110.973 108.800 0.030 0.000 2.179 78 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.260 78 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.260 78 G C 0.221 175.138 174.900 0.030 0.000 0.977 78 G CA 0.524 45.635 45.100 0.019 0.000 0.641 78 G HN 0.622 nan 8.290 nan 0.000 0.533 79 K N 0.158 120.596 120.400 0.063 0.000 2.168 79 K HA 0.719 5.038 4.320 -0.002 0.000 0.239 79 K C 0.278 176.965 176.600 0.145 0.000 0.999 79 K CA -1.073 55.263 56.287 0.082 0.000 0.900 79 K CB 0.821 33.349 32.500 0.047 0.000 1.111 79 K HN 0.222 nan 8.250 nan 0.000 0.452 80 R N 1.481 122.070 120.500 0.148 0.000 2.532 80 R HA 0.368 4.707 4.340 -0.002 0.000 0.295 80 R C -1.028 175.401 176.300 0.215 0.000 0.968 80 R CA -1.057 55.125 56.100 0.136 0.000 0.916 80 R CB 1.117 31.465 30.300 0.080 0.000 1.124 80 R HN 0.350 nan 8.270 nan 0.000 0.463 81 L N 3.027 124.315 121.223 0.108 0.000 2.272 81 L HA 0.348 4.687 4.340 -0.002 0.000 0.289 81 L C -0.977 175.904 176.870 0.019 0.000 1.032 81 L CA -0.489 54.368 54.840 0.028 0.000 0.810 81 L CB 1.806 43.718 42.059 -0.244 0.000 1.205 81 L HN 0.328 nan 8.230 nan 0.000 0.422 82 V N 4.685 124.636 119.914 0.062 0.000 2.394 82 V HA 0.678 4.797 4.120 -0.002 0.000 0.282 82 V C 0.431 176.536 176.094 0.019 0.000 1.031 82 V CA -0.036 62.288 62.300 0.040 0.000 0.881 82 V CB 1.380 33.244 31.823 0.068 0.000 0.982 82 V HN 0.962 nan 8.190 nan 0.000 0.451 83 T N 1.298 115.837 114.554 -0.025 0.000 2.888 83 T HA 0.432 4.781 4.350 -0.002 0.000 0.288 83 T C 0.528 175.191 174.700 -0.062 0.000 1.063 83 T CA -0.396 61.676 62.100 -0.047 0.000 1.010 83 T CB 1.356 70.134 68.868 -0.150 0.000 1.214 83 T HN 0.613 nan 8.240 nan 0.000 0.533 84 Y N -0.440 119.872 120.300 0.020 0.000 2.632 84 Y HA 0.326 4.875 4.550 -0.002 0.000 0.301 84 Y C 1.751 177.659 175.900 0.013 0.000 1.172 84 Y CA 0.291 58.402 58.100 0.017 0.000 1.328 84 Y CB -0.481 37.989 38.460 0.016 0.000 1.016 84 Y HN 0.606 nan 8.280 nan 0.000 0.529 85 Q N 0.778 120.215 119.800 -0.604 0.000 2.217 85 Q HA 0.155 4.494 4.340 -0.002 0.000 0.217 85 Q C 0.229 176.119 176.000 -0.183 0.000 0.844 85 Q CA 0.403 55.952 55.803 -0.424 0.000 0.957 85 Q CB 0.766 29.173 28.738 -0.553 0.000 1.127 85 Q HN 0.585 nan 8.270 nan 0.000 0.503 86 T N -1.786 112.690 114.554 -0.130 0.000 2.938 86 T HA 0.373 4.721 4.350 -0.002 0.000 0.285 86 T C -0.132 174.553 174.700 -0.025 0.000 1.028 86 T CA -0.943 61.120 62.100 -0.061 0.000 1.005 86 T CB 1.585 70.426 68.868 -0.045 0.000 1.157 86 T HN 0.023 nan 8.240 nan 0.000 0.550 87 D N -0.222 120.174 120.400 -0.006 0.000 2.433 87 D HA 0.455 5.094 4.640 -0.002 0.000 0.255 87 D C 1.464 177.776 176.300 0.019 0.000 1.226 87 D CA -0.428 53.578 54.000 0.010 0.000 1.015 87 D CB 0.164 40.973 40.800 0.014 0.000 1.091 87 D HN 0.660 nan 8.370 nan 0.000 0.527 88 A N -0.212 122.624 122.820 0.028 0.000 2.234 88 A HA -0.198 4.121 4.320 -0.002 0.000 0.216 88 A C 1.773 179.379 177.584 0.036 0.000 1.167 88 A CA 1.459 53.516 52.037 0.034 0.000 0.698 88 A CB -1.094 17.927 19.000 0.035 0.000 0.779 88 A HN 0.612 nan 8.150 nan 0.000 0.475 89 N N -1.011 117.708 118.700 0.032 0.000 2.392 89 N HA 0.275 5.014 4.740 -0.002 0.000 0.177 89 N C 0.916 176.447 175.510 0.035 0.000 1.066 89 N CA 1.257 54.328 53.050 0.034 0.000 0.895 89 N CB 0.092 38.599 38.487 0.033 0.000 0.988 89 N HN 0.642 nan 8.380 nan 0.000 0.457 90 G N 0.037 108.853 108.800 0.027 0.000 2.804 90 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.230 90 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.230 90 G C -0.954 173.954 174.900 0.013 0.000 1.386 90 G CA -0.427 44.686 45.100 0.020 0.000 0.875 90 G HN 0.394 nan 8.290 nan 0.000 0.557 91 Q N 0.753 120.554 119.800 0.003 0.000 2.342 91 Q HA 0.536 4.875 4.340 -0.002 0.000 0.267 91 Q C -2.243 173.761 176.000 0.006 0.000 1.038 91 Q CA -1.786 54.014 55.803 -0.007 0.000 0.832 91 Q CB 2.920 31.639 28.738 -0.032 0.000 1.323 91 Q HN 0.569 nan 8.270 nan 0.000 0.448 92 P HA 0.010 nan 4.420 nan 0.000 0.271 92 P C -0.727 176.581 177.300 0.013 0.000 1.216 92 P CA -0.063 63.051 63.100 0.022 0.000 0.776 92 P CB 0.817 32.528 31.700 0.018 0.000 0.881 93 V N 4.625 124.555 119.914 0.027 0.000 2.318 93 V HA 0.181 4.300 4.120 -0.002 0.000 0.271 93 V C 0.975 177.069 176.094 0.001 0.000 1.030 93 V CA 0.071 62.374 62.300 0.004 0.000 0.844 93 V CB -0.074 31.769 31.823 0.034 0.000 1.015 93 V HN 0.519 nan 8.190 nan 0.000 0.460 94 N N 3.269 121.947 118.700 -0.037 0.000 2.184 94 N HA 0.222 4.961 4.740 -0.002 0.000 0.206 94 N C -0.007 175.453 175.510 -0.082 0.000 1.151 94 N CA -0.123 52.902 53.050 -0.041 0.000 0.878 94 N CB 0.752 39.222 38.487 -0.029 0.000 1.014 94 N HN 0.629 nan 8.380 nan 0.000 0.512 95 Q N 0.394 120.123 119.800 -0.117 0.000 2.315 95 Q HA 0.450 4.789 4.340 -0.002 0.000 0.273 95 Q C -1.648 174.292 176.000 -0.099 0.000 1.053 95 Q CA -0.484 55.218 55.803 -0.167 0.000 0.817 95 Q CB 2.431 30.971 28.738 -0.330 0.000 1.326 95 Q HN 0.009 nan 8.270 nan 0.000 0.423 96 I N 3.032 123.568 120.570 -0.057 0.000 2.389 96 I HA 0.309 4.478 4.170 -0.002 0.000 0.288 96 I C -0.927 175.194 176.117 0.007 0.000 0.999 96 I CA -0.799 60.531 61.300 0.050 0.000 1.129 96 I CB 1.310 39.406 38.000 0.160 0.000 1.288 96 I HN 0.553 nan 8.210 nan 0.000 0.444 97 L N 8.541 129.781 121.223 0.029 0.000 2.276 97 L HA 0.479 4.817 4.340 -0.002 0.000 0.286 97 L C -0.589 176.309 176.870 0.047 0.000 1.061 97 L CA -0.040 54.814 54.840 0.023 0.000 0.807 97 L CB 1.296 43.389 42.059 0.057 0.000 1.177 97 L HN 0.299 nan 8.230 nan 0.000 0.429 98 V N 5.957 125.909 119.914 0.064 0.000 2.378 98 V HA 0.557 4.676 4.120 -0.002 0.000 0.288 98 V C -0.216 175.960 176.094 0.135 0.000 1.016 98 V CA -0.513 61.831 62.300 0.074 0.000 0.840 98 V CB 1.059 32.896 31.823 0.023 0.000 0.994 98 V HN 0.916 nan 8.190 nan 0.000 0.431 99 E N 3.833 124.120 120.200 0.146 0.000 2.445 99 E HA 0.863 5.212 4.350 -0.002 0.000 0.273 99 E C -0.538 176.195 176.600 0.222 0.000 0.961 99 E CA -1.202 55.296 56.400 0.163 0.000 0.807 99 E CB 2.062 31.819 29.700 0.094 0.000 1.362 99 E HN 0.625 nan 8.360 nan 0.000 0.453 100 A N 0.763 123.696 122.820 0.189 0.000 2.498 100 A HA 0.492 4.811 4.320 -0.002 0.000 0.239 100 A C 0.377 178.007 177.584 0.077 0.000 1.068 100 A CA 0.249 52.379 52.037 0.156 0.000 0.766 100 A CB -0.033 19.032 19.000 0.110 0.000 1.003 100 A HN 0.696 nan 8.150 nan 0.000 0.497 101 A N 2.240 125.067 122.820 0.013 0.000 2.386 101 A HA 0.563 4.882 4.320 -0.002 0.000 0.248 101 A C 0.560 178.139 177.584 -0.009 0.000 1.082 101 A CA 0.241 52.268 52.037 -0.017 0.000 0.789 101 A CB -0.012 18.939 19.000 -0.083 0.000 1.025 101 A HN 0.871 nan 8.150 nan 0.000 0.490 102 T N 1.678 116.231 114.554 -0.001 0.000 2.841 102 T HA 0.379 4.728 4.350 -0.002 0.000 0.283 102 T C -1.076 173.622 174.700 -0.002 0.000 1.000 102 T CA -0.493 61.610 62.100 0.005 0.000 0.977 102 T CB 1.091 69.970 68.868 0.018 0.000 0.979 102 T HN 0.586 nan 8.240 nan 0.000 0.446 103 D N 3.223 123.621 120.400 -0.003 0.000 2.393 103 D HA 0.228 4.867 4.640 -0.002 0.000 0.232 103 D C 0.184 176.487 176.300 0.005 0.000 1.192 103 D CA -0.058 53.940 54.000 -0.004 0.000 0.882 103 D CB 0.620 41.416 40.800 -0.007 0.000 1.038 103 D HN 0.450 nan 8.370 nan 0.000 0.499 104 I N 1.779 122.354 120.570 0.008 0.000 2.396 104 I HA 0.108 4.277 4.170 -0.002 0.000 0.289 104 I C 1.347 177.473 176.117 0.015 0.000 1.056 104 I CA -0.280 61.029 61.300 0.015 0.000 1.365 104 I CB 1.426 39.437 38.000 0.019 0.000 1.407 104 I HN 0.315 nan 8.210 nan 0.000 0.509 105 A N 6.492 129.322 122.820 0.017 0.000 1.901 105 A HA 0.168 4.487 4.320 -0.002 0.000 0.210 105 A C 0.908 178.504 177.584 0.020 0.000 1.208 105 A CA 0.757 52.804 52.037 0.016 0.000 0.644 105 A CB 0.323 19.332 19.000 0.016 0.000 0.863 105 A HN 0.694 nan 8.150 nan 0.000 0.454 106 K N 0.097 120.512 120.400 0.026 0.000 2.527 106 K HA 0.420 4.739 4.320 -0.002 0.000 0.260 106 K C -1.779 174.845 176.600 0.041 0.000 0.937 106 K CA -0.428 55.877 56.287 0.031 0.000 0.826 106 K CB 1.685 34.202 32.500 0.029 0.000 1.359 106 K HN 0.279 nan 8.250 nan 0.000 0.434 107 E N 3.815 124.043 120.200 0.047 0.000 2.145 107 E HA 0.337 4.685 4.350 -0.002 0.000 0.270 107 E C -0.730 175.919 176.600 0.081 0.000 0.906 107 E CA -0.528 55.908 56.400 0.061 0.000 0.761 107 E CB 1.441 31.177 29.700 0.061 0.000 1.116 107 E HN 0.336 nan 8.360 nan 0.000 0.408 108 L N 2.122 123.404 121.223 0.099 0.000 2.298 108 L HA 0.585 4.924 4.340 -0.002 0.000 0.268 108 L C -0.903 176.078 176.870 0.186 0.000 1.010 108 L CA -1.278 53.645 54.840 0.138 0.000 0.812 108 L CB 1.008 43.152 42.059 0.142 0.000 1.331 108 L HN 0.508 nan 8.230 nan 0.000 0.450 109 Y N 1.116 121.472 120.300 0.092 0.000 2.442 109 Y HA 0.697 5.246 4.550 -0.002 0.000 0.344 109 Y C -1.547 174.436 175.900 0.138 0.000 0.976 109 Y CA -0.977 57.177 58.100 0.089 0.000 1.040 109 Y CB 1.823 40.316 38.460 0.056 0.000 1.228 109 Y HN 0.361 nan 8.280 nan 0.000 0.451 110 L N 5.361 126.359 121.223 -0.375 0.000 2.464 110 L HA 0.969 5.308 4.340 -0.002 0.000 0.266 110 L C -0.947 175.709 176.870 -0.356 0.000 0.965 110 L CA -0.066 54.731 54.840 -0.071 0.000 0.833 110 L CB 2.061 44.132 42.059 0.020 0.000 1.296 110 L HN 0.818 nan 8.230 nan 0.000 0.405 111 G N 2.581 111.346 108.800 -0.060 0.000 2.608 111 G HA2 0.920 4.879 3.960 -0.002 0.000 0.291 111 G HA3 0.920 4.879 3.960 -0.002 0.000 0.291 111 G C -2.162 172.577 174.900 -0.268 0.000 1.425 111 G CA -0.127 44.892 45.100 -0.135 0.000 0.787 111 G HN 1.078 nan 8.290 nan 0.000 0.484 112 A N -1.065 121.513 122.820 -0.404 0.000 2.594 112 A HA 0.998 5.317 4.320 -0.002 0.000 0.295 112 A C -0.613 176.825 177.584 -0.243 0.000 1.071 112 A CA -0.069 51.550 52.037 -0.697 0.000 0.685 112 A CB 1.628 19.526 19.000 -1.838 0.000 1.285 112 A HN 2.342 nan 8.150 nan 0.000 0.405 113 V N -1.810 117.960 119.914 -0.240 0.000 3.232 113 V HA 0.819 4.938 4.120 -0.002 0.000 0.303 113 V C -0.802 175.257 176.094 -0.058 0.000 1.311 113 V CA -0.925 61.381 62.300 0.010 0.000 1.061 113 V CB 1.268 33.096 31.823 0.009 0.000 1.085 113 V HN 0.968 nan 8.190 nan 0.000 0.447 114 V N 2.234 122.202 119.914 0.090 0.000 2.432 114 V HA 0.337 4.456 4.120 -0.002 0.000 0.271 114 V C -0.105 175.994 176.094 0.009 0.000 1.046 114 V CA 0.228 62.553 62.300 0.042 0.000 0.945 114 V CB 0.906 32.795 31.823 0.110 0.000 0.992 114 V HN 1.014 nan 8.190 nan 0.000 0.471 115 D N 5.074 125.466 120.400 -0.013 0.000 2.316 115 D HA 0.187 4.825 4.640 -0.002 0.000 0.245 115 D C 1.170 177.472 176.300 0.004 0.000 1.171 115 D CA -0.303 53.693 54.000 -0.006 0.000 0.856 115 D CB 0.959 41.754 40.800 -0.009 0.000 1.090 115 D HN 0.429 nan 8.370 nan 0.000 0.476 116 R N 2.229 122.732 120.500 0.006 0.000 2.189 116 R HA -0.078 4.261 4.340 -0.002 0.000 0.218 116 R C 1.914 178.218 176.300 0.008 0.000 1.074 116 R CA 0.449 56.554 56.100 0.008 0.000 0.991 116 R CB -0.045 30.259 30.300 0.006 0.000 0.883 116 R HN 0.350 nan 8.270 nan 0.000 0.457 117 S N 0.910 116.614 115.700 0.005 0.000 2.357 117 S HA -0.105 4.364 4.470 -0.002 0.000 0.221 117 S C 1.950 176.556 174.600 0.010 0.000 1.031 117 S CA 1.673 59.877 58.200 0.006 0.000 0.982 117 S CB -0.012 63.191 63.200 0.004 0.000 0.853 117 S HN 0.427 nan 8.310 nan 0.000 0.458 118 S N 0.564 116.270 115.700 0.011 0.000 2.558 118 S HA 0.252 4.721 4.470 -0.002 0.000 0.217 118 S C 0.515 175.124 174.600 0.016 0.000 0.975 118 S CA -0.051 58.157 58.200 0.015 0.000 0.912 118 S CB -0.410 62.801 63.200 0.018 0.000 0.776 118 S HN 0.617 nan 8.310 nan 0.000 0.526 119 R N 0.966 121.474 120.500 0.014 0.000 3.267 119 R HA -0.096 4.243 4.340 -0.002 0.000 0.254 119 R C -0.817 175.494 176.300 0.018 0.000 0.993 119 R CA 0.434 56.544 56.100 0.017 0.000 0.670 119 R CB -1.511 28.800 30.300 0.019 0.000 1.125 119 R HN 0.364 nan 8.270 nan 0.000 0.434 120 R N -0.618 119.889 120.500 0.010 0.000 2.764 120 R HA 0.423 4.762 4.340 -0.002 0.000 0.270 120 R C -0.496 175.784 176.300 -0.033 0.000 1.014 120 R CA -1.075 55.027 56.100 0.003 0.000 0.904 120 R CB 1.403 31.711 30.300 0.014 0.000 1.236 120 R HN -0.030 nan 8.270 nan 0.000 0.466 121 V N 1.959 121.828 119.914 -0.075 0.000 2.488 121 V HA 0.220 4.339 4.120 -0.002 0.000 0.277 121 V C 0.008 176.016 176.094 -0.143 0.000 1.046 121 V CA -0.315 61.839 62.300 -0.243 0.000 0.986 121 V CB 1.363 32.943 31.823 -0.406 0.000 0.989 121 V HN 0.339 nan 8.190 nan 0.000 0.475 122 V N 6.393 126.203 119.914 -0.174 0.000 2.448 122 V HA 0.470 4.589 4.120 -0.002 0.000 0.295 122 V C -0.430 175.616 176.094 -0.080 0.000 1.025 122 V CA -0.588 61.693 62.300 -0.033 0.000 0.859 122 V CB 1.596 33.411 31.823 -0.014 0.000 0.988 122 V HN 0.625 nan 8.190 nan 0.000 0.431 123 F N 5.750 125.706 119.950 0.011 0.000 2.385 123 F HA 0.692 5.218 4.527 -0.002 0.000 0.336 123 F C 0.447 176.317 175.800 0.117 0.000 1.100 123 F CA -0.499 57.552 58.000 0.086 0.000 1.116 123 F CB 1.596 40.749 39.000 0.256 0.000 1.166 123 F HN 0.396 nan 8.300 nan 0.000 0.511 124 M N 2.869 122.623 119.600 0.257 0.000 2.327 124 M HA 0.896 5.375 4.480 -0.002 0.000 0.298 124 M C -1.659 174.859 176.300 0.363 0.000 1.065 124 M CA -0.815 54.634 55.300 0.248 0.000 0.916 124 M CB 1.980 34.670 32.600 0.150 0.000 1.630 124 M HN 0.538 nan 8.290 nan 0.000 0.442 125 A N 1.895 124.913 122.820 0.331 0.000 2.454 125 A HA 0.935 5.254 4.320 -0.002 0.000 0.302 125 A C -1.004 176.739 177.584 0.265 0.000 1.079 125 A CA -0.694 51.566 52.037 0.373 0.000 0.731 125 A CB 2.161 21.380 19.000 0.364 0.000 1.299 125 A HN 0.926 nan 8.150 nan 0.000 0.413 126 S N -0.997 114.862 115.700 0.265 0.000 2.550 126 S HA 0.541 5.010 4.470 -0.002 0.000 0.270 126 S C 0.656 175.341 174.600 0.142 0.000 1.145 126 S CA 0.342 58.629 58.200 0.145 0.000 0.852 126 S CB 1.276 64.489 63.200 0.021 0.000 1.119 126 S HN 1.486 nan 8.310 nan 0.000 0.465 127 T N -0.061 114.546 114.554 0.088 0.000 3.100 127 T HA 0.209 4.558 4.350 -0.002 0.000 0.253 127 T C 0.287 175.022 174.700 0.059 0.000 1.118 127 T CA 0.277 62.418 62.100 0.069 0.000 1.058 127 T CB -0.147 68.751 68.868 0.051 0.000 0.953 127 T HN 0.466 nan 8.240 nan 0.000 0.515 128 E N 2.417 122.643 120.200 0.044 0.000 2.545 128 E HA 0.299 4.648 4.350 -0.002 0.000 0.271 128 E C 0.919 177.562 176.600 0.071 0.000 1.508 128 E CA -0.301 56.112 56.400 0.023 0.000 1.774 128 E CB -0.384 29.290 29.700 -0.043 0.000 1.460 128 E HN 0.651 nan 8.360 nan 0.000 0.449 129 G N -0.677 108.192 108.800 0.115 0.000 2.594 129 G HA2 0.316 4.275 3.960 -0.002 0.000 0.243 129 G HA3 0.316 4.275 3.960 -0.002 0.000 0.243 129 G C 1.017 175.983 174.900 0.110 0.000 1.229 129 G CA 0.071 45.265 45.100 0.155 0.000 0.843 129 G HN 0.355 nan 8.290 nan 0.000 0.578 130 G N -1.568 107.308 108.800 0.127 0.000 2.162 130 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.260 130 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.260 130 G C 0.189 175.134 174.900 0.074 0.000 0.976 130 G CA 0.516 45.672 45.100 0.092 0.000 0.655 130 G HN 1.273 nan 8.290 nan 0.000 0.533 131 V N 0.260 120.216 119.914 0.070 0.000 2.815 131 V HA 0.592 4.711 4.120 -0.002 0.000 0.314 131 V C 0.164 176.277 176.094 0.031 0.000 1.064 131 V CA -1.357 60.960 62.300 0.027 0.000 0.952 131 V CB 1.964 33.780 31.823 -0.010 0.000 1.020 131 V HN 0.198 nan 8.190 nan 0.000 0.439 132 E N 2.158 122.365 120.200 0.010 0.000 2.324 132 E HA 0.131 4.479 4.350 -0.002 0.000 0.271 132 E C 0.992 177.556 176.600 -0.060 0.000 1.028 132 E CA 0.147 56.559 56.400 0.020 0.000 0.890 132 E CB 1.153 30.866 29.700 0.023 0.000 1.004 132 E HN 0.668 nan 8.360 nan 0.000 0.431 133 I N 2.824 123.327 120.570 -0.112 0.000 2.423 133 I HA -0.296 3.872 4.170 -0.002 0.000 0.254 133 I C 1.764 177.768 176.117 -0.189 0.000 1.151 133 I CA 1.389 62.505 61.300 -0.306 0.000 1.421 133 I CB 0.201 37.856 38.000 -0.574 0.000 1.079 133 I HN 0.579 nan 8.210 nan 0.000 0.431 134 E N 0.742 120.885 120.200 -0.095 0.000 2.110 134 E HA -0.295 4.053 4.350 -0.002 0.000 0.193 134 E C 2.174 178.727 176.600 -0.077 0.000 0.988 134 E CA 1.162 57.521 56.400 -0.069 0.000 0.804 134 E CB 0.039 29.723 29.700 -0.027 0.000 0.745 134 E HN 0.444 nan 8.360 nan 0.000 0.458 135 K N 0.254 120.606 120.400 -0.079 0.000 2.062 135 K HA -0.099 4.219 4.320 -0.002 0.000 0.205 135 K C 2.005 178.547 176.600 -0.097 0.000 1.051 135 K CA 1.070 57.311 56.287 -0.078 0.000 0.941 135 K CB 0.089 32.545 32.500 -0.072 0.000 0.719 135 K HN -0.022 nan 8.250 nan 0.000 0.440 136 V N 1.637 121.474 119.914 -0.128 0.000 2.332 136 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 136 V C 2.499 178.495 176.094 -0.164 0.000 1.055 136 V CA 2.028 64.233 62.300 -0.158 0.000 1.038 136 V CB -0.735 30.962 31.823 -0.209 0.000 0.651 136 V HN 0.514 nan 8.190 nan 0.000 0.450 137 A N -0.875 121.852 122.820 -0.154 0.000 1.930 137 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 137 A C 2.340 179.870 177.584 -0.090 0.000 1.175 137 A CA 1.686 53.646 52.037 -0.129 0.000 0.627 137 A CB -0.398 18.533 19.000 -0.114 0.000 0.815 137 A HN 0.499 nan 8.150 nan 0.000 0.443 138 E N -0.013 120.142 120.200 -0.075 0.000 2.072 138 E HA -0.151 4.198 4.350 -0.002 0.000 0.190 138 E C 1.823 178.396 176.600 -0.044 0.000 0.982 138 E CA 1.369 57.738 56.400 -0.051 0.000 0.803 138 E CB -0.046 29.627 29.700 -0.045 0.000 0.755 138 E HN 0.785 nan 8.360 nan 0.000 0.453 139 E N -0.600 119.566 120.200 -0.056 0.000 2.140 139 E HA -0.022 4.326 4.350 -0.002 0.000 0.191 139 E C 0.601 177.180 176.600 -0.036 0.000 0.973 139 E CA 1.079 57.455 56.400 -0.040 0.000 0.829 139 E CB 0.416 30.090 29.700 -0.044 0.000 0.781 139 E HN 0.113 nan 8.360 nan 0.000 0.466 140 T N -1.388 113.102 114.554 -0.106 0.000 3.583 140 T HA 0.192 4.541 4.350 -0.002 0.000 0.266 140 T C -2.407 172.071 174.700 -0.370 0.000 1.296 140 T CA -1.572 60.394 62.100 -0.224 0.000 1.668 140 T CB 1.081 69.768 68.868 -0.302 0.000 0.832 140 T HN -0.197 nan 8.240 nan 0.000 0.649 141 P HA -0.233 nan 4.420 nan 0.000 0.216 141 P C 1.598 178.781 177.300 -0.196 0.000 1.150 141 P CA 1.536 64.551 63.100 -0.143 0.000 0.843 141 P CB -0.207 31.472 31.700 -0.035 0.000 0.787 142 H N -0.601 118.414 119.070 -0.091 0.000 2.518 142 H HA 0.029 4.584 4.556 -0.002 0.000 0.289 142 H C 1.835 177.040 175.328 -0.205 0.000 1.051 142 H CA 0.474 56.460 56.048 -0.103 0.000 1.280 142 H CB -1.261 28.474 29.762 -0.043 0.000 1.380 142 H HN 0.180 nan 8.280 nan 0.000 0.566 143 L N 0.860 121.667 121.223 -0.693 0.000 2.551 143 L HA 0.122 4.461 4.340 -0.002 0.000 0.228 143 L C 0.648 177.211 176.870 -0.513 0.000 1.153 143 L CA 0.333 54.878 54.840 -0.492 0.000 0.851 143 L CB -0.013 41.801 42.059 -0.407 0.000 0.959 143 L HN 0.138 nan 8.230 nan 0.000 0.451 144 I N -0.207 120.068 120.570 -0.491 0.000 2.321 144 I HA 0.177 4.346 4.170 -0.002 0.000 0.291 144 I C -0.177 175.687 176.117 -0.422 0.000 0.998 144 I CA -0.450 60.626 61.300 -0.373 0.000 1.227 144 I CB 0.935 38.799 38.000 -0.226 0.000 1.368 144 I HN 0.007 nan 8.210 nan 0.000 0.466 145 H N 6.383 125.465 119.070 0.020 0.000 2.463 145 H HA 0.551 5.106 4.556 -0.002 0.000 0.332 145 H C -0.665 174.700 175.328 0.061 0.000 1.127 145 H CA -0.646 55.422 56.048 0.033 0.000 1.238 145 H CB 1.706 31.480 29.762 0.020 0.000 1.478 145 H HN 0.449 nan 8.280 nan 0.000 0.499 146 K N 1.388 121.890 120.400 0.171 0.000 2.435 146 K HA 0.583 4.902 4.320 -0.002 0.000 0.251 146 K C -0.918 175.750 176.600 0.113 0.000 0.954 146 K CA -1.046 55.322 56.287 0.135 0.000 0.820 146 K CB 3.092 35.646 32.500 0.089 0.000 1.292 146 K HN 0.364 nan 8.250 nan 0.000 0.436 147 V N -1.993 117.997 119.914 0.126 0.000 2.841 147 V HA 0.820 4.939 4.120 -0.002 0.000 0.310 147 V C -0.916 175.256 176.094 0.130 0.000 1.090 147 V CA -1.118 61.232 62.300 0.083 0.000 0.930 147 V CB 1.601 33.404 31.823 -0.033 0.000 1.014 147 V HN 0.867 nan 8.190 nan 0.000 0.425 148 A N 4.827 127.704 122.820 0.094 0.000 2.276 148 A HA 0.802 5.121 4.320 -0.002 0.000 0.316 148 A C -0.199 177.438 177.584 0.088 0.000 1.229 148 A CA -0.719 51.370 52.037 0.087 0.000 0.851 148 A CB 0.588 19.624 19.000 0.061 0.000 1.165 148 A HN 1.003 nan 8.150 nan 0.000 0.513 149 L N 2.270 123.547 121.223 0.091 0.000 2.455 149 L HA 0.086 4.425 4.340 -0.002 0.000 0.272 149 L C 0.226 177.124 176.870 0.047 0.000 1.174 149 L CA -0.252 54.626 54.840 0.064 0.000 0.869 149 L CB 0.428 42.504 42.059 0.027 0.000 1.130 149 L HN 0.684 nan 8.230 nan 0.000 0.474 150 D N 5.498 125.929 120.400 0.052 0.000 2.316 150 D HA 0.152 4.791 4.640 -0.002 0.000 0.245 150 D C -1.658 174.667 176.300 0.042 0.000 1.171 150 D CA -2.013 52.020 54.000 0.055 0.000 0.856 150 D CB 1.835 42.680 40.800 0.075 0.000 1.090 150 D HN 0.201 nan 8.370 nan 0.000 0.476 151 P HA -0.145 nan 4.420 nan 0.000 0.217 151 P C 1.463 178.783 177.300 0.034 0.000 1.148 151 P CA 0.454 63.575 63.100 0.034 0.000 0.828 151 P CB 0.228 31.948 31.700 0.034 0.000 0.783 152 L N -0.565 120.681 121.223 0.037 0.000 2.217 152 L HA -0.038 4.300 4.340 -0.002 0.000 0.211 152 L C 1.788 178.681 176.870 0.038 0.000 1.107 152 L CA 2.377 57.239 54.840 0.036 0.000 0.783 152 L CB -1.226 40.855 42.059 0.037 0.000 0.919 152 L HN 0.069 nan 8.230 nan 0.000 0.442 153 T N -4.217 110.363 114.554 0.043 0.000 2.959 153 T HA 0.556 4.905 4.350 -0.002 0.000 0.254 153 T C 0.951 175.671 174.700 0.034 0.000 1.003 153 T CA 0.219 62.347 62.100 0.046 0.000 0.950 153 T CB -0.088 68.822 68.868 0.070 0.000 1.090 153 T HN 0.702 nan 8.240 nan 0.000 0.503 154 G N 2.700 111.515 108.800 0.024 0.000 2.795 154 G HA2 0.010 3.969 3.960 -0.002 0.000 0.664 154 G HA3 0.010 3.969 3.960 -0.002 0.000 0.664 154 G C -2.966 171.927 174.900 -0.011 0.000 1.381 154 G CA -0.618 44.483 45.100 0.001 0.000 0.853 154 G HN 0.467 nan 8.290 nan 0.000 0.545 155 P HA 0.403 nan 4.420 nan 0.000 0.269 155 P C -0.415 176.882 177.300 -0.005 0.000 1.209 155 P CA 0.110 63.167 63.100 -0.072 0.000 0.776 155 P CB 0.758 32.248 31.700 -0.349 0.000 0.876 156 M N 3.358 122.968 119.600 0.017 0.000 2.465 156 M HA 0.310 4.789 4.480 -0.002 0.000 0.316 156 M C -1.816 174.451 176.300 -0.055 0.000 1.121 156 M CA -2.947 52.342 55.300 -0.019 0.000 0.934 156 M CB 1.323 33.916 32.600 -0.011 0.000 1.692 156 M HN 0.071 nan 8.290 nan 0.000 0.444 157 P HA -0.183 nan 4.420 nan 0.000 0.217 157 P C 1.277 178.545 177.300 -0.054 0.000 1.148 157 P CA 1.610 64.724 63.100 0.023 0.000 0.828 157 P CB -0.287 31.449 31.700 0.061 0.000 0.783 158 Y N -0.156 120.138 120.300 -0.010 0.000 2.293 158 Y HA -0.134 4.415 4.550 -0.001 0.000 0.291 158 Y C 1.949 177.780 175.900 -0.115 0.000 1.137 158 Y CA 0.955 59.037 58.100 -0.030 0.000 1.202 158 Y CB -1.716 36.744 38.460 0.000 0.000 0.990 158 Y HN 0.010 nan 8.280 nan 0.000 0.537 159 Q N 0.695 119.893 119.800 -1.003 0.000 2.119 159 Q HA -0.043 4.296 4.340 -0.002 0.000 0.201 159 Q C 2.548 177.970 176.000 -0.963 0.000 0.972 159 Q CA 1.221 56.483 55.803 -0.901 0.000 0.847 159 Q CB -0.431 27.752 28.738 -0.924 0.000 0.903 159 Q HN 0.715 nan 8.270 nan 0.000 0.433 160 G N 0.989 109.168 108.800 -1.035 0.000 2.394 160 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.215 160 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.215 160 G C 1.431 176.163 174.900 -0.279 0.000 1.165 160 G CA 0.205 44.833 45.100 -0.787 0.000 0.784 160 G HN 0.146 nan 8.290 nan 0.000 0.535 161 R N 0.179 120.530 120.500 -0.248 0.000 2.075 161 R HA -0.009 4.330 4.340 -0.002 0.000 0.232 161 R C 2.420 178.570 176.300 -0.251 0.000 1.126 161 R CA 1.215 57.127 56.100 -0.314 0.000 0.963 161 R CB -0.347 29.886 30.300 -0.111 0.000 0.858 161 R HN 0.539 nan 8.270 nan 0.000 0.435 162 E N 1.271 121.420 120.200 -0.084 0.000 2.049 162 E HA -0.229 4.120 4.350 -0.002 0.000 0.198 162 E C 1.993 178.521 176.600 -0.121 0.000 1.007 162 E CA 1.373 57.773 56.400 -0.001 0.000 0.809 162 E CB -0.096 29.605 29.700 0.002 0.000 0.749 162 E HN 0.249 nan 8.360 nan 0.000 0.450 163 L N 0.387 121.486 121.223 -0.206 0.000 2.042 163 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 163 L C 2.774 179.334 176.870 -0.518 0.000 1.076 163 L CA 1.120 55.820 54.840 -0.233 0.000 0.749 163 L CB -0.650 41.386 42.059 -0.039 0.000 0.893 163 L HN 0.267 nan 8.230 nan 0.000 0.432 164 A N 0.184 122.569 122.820 -0.724 0.000 1.883 164 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 164 A C 2.021 179.285 177.584 -0.534 0.000 1.186 164 A CA 1.792 53.268 52.037 -0.935 0.000 0.624 164 A CB -0.832 17.719 19.000 -0.748 0.000 0.822 164 A HN 0.295 nan 8.150 nan 0.000 0.444 165 F N 0.153 119.948 119.950 -0.258 0.000 2.146 165 F HA -0.060 4.466 4.527 -0.002 0.000 0.298 165 F C 2.244 177.913 175.800 -0.218 0.000 1.096 165 F CA 1.475 59.362 58.000 -0.189 0.000 1.275 165 F CB -0.442 38.478 39.000 -0.132 0.000 1.008 165 F HN 0.145 nan 8.300 nan 0.000 0.480 166 K N 0.138 120.474 120.400 -0.108 0.000 2.280 166 K HA -0.081 4.238 4.320 -0.002 0.000 0.202 166 K C 1.634 178.090 176.600 -0.239 0.000 1.047 166 K CA 0.846 56.959 56.287 -0.290 0.000 0.942 166 K CB -0.312 31.810 32.500 -0.631 0.000 0.739 166 K HN 0.310 nan 8.250 nan 0.000 0.457 167 L N -0.023 121.075 121.223 -0.207 0.000 2.612 167 L HA 0.105 4.444 4.340 -0.002 0.000 0.230 167 L C 0.925 177.744 176.870 -0.085 0.000 1.140 167 L CA 0.152 54.913 54.840 -0.132 0.000 0.896 167 L CB -0.231 41.691 42.059 -0.228 0.000 1.065 167 L HN 0.341 nan 8.230 nan 0.000 0.447 168 G N 1.028 109.793 108.800 -0.057 0.000 2.198 168 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.260 168 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.260 168 G C 0.226 175.122 174.900 -0.007 0.000 1.025 168 G CA 0.024 45.120 45.100 -0.005 0.000 0.769 168 G HN 0.274 nan 8.290 nan 0.000 0.507 169 L N -0.051 121.135 121.223 -0.060 0.000 2.453 169 L HA 0.670 5.009 4.340 -0.002 0.000 0.261 169 L C 0.849 177.727 176.870 0.012 0.000 1.179 169 L CA -0.242 54.559 54.840 -0.066 0.000 0.813 169 L CB 0.829 42.785 42.059 -0.172 0.000 1.110 169 L HN 0.614 nan 8.230 nan 0.000 0.466 170 E N 0.339 120.552 120.200 0.022 0.000 2.430 170 E HA 0.615 4.963 4.350 -0.002 0.000 0.279 170 E C -0.093 176.535 176.600 0.046 0.000 1.003 170 E CA -0.477 55.969 56.400 0.078 0.000 0.801 170 E CB 1.696 31.449 29.700 0.088 0.000 1.313 170 E HN 0.686 nan 8.360 nan 0.000 0.459 171 G N 2.114 110.953 108.800 0.066 0.000 2.552 171 G HA2 -0.456 3.503 3.960 -0.002 0.000 0.265 171 G HA3 -0.456 3.503 3.960 -0.002 0.000 0.265 171 G C 0.668 175.584 174.900 0.027 0.000 1.234 171 G CA 0.794 45.920 45.100 0.043 0.000 0.944 171 G HN 0.907 nan 8.290 nan 0.000 0.568 172 K N 0.383 120.796 120.400 0.021 0.000 2.280 172 K HA 0.144 4.463 4.320 -0.002 0.000 0.202 172 K C 2.494 179.101 176.600 0.012 0.000 1.047 172 K CA 1.892 58.188 56.287 0.015 0.000 0.942 172 K CB -0.200 32.309 32.500 0.015 0.000 0.739 172 K HN 0.461 nan 8.250 nan 0.000 0.457 173 L N 1.171 122.400 121.223 0.011 0.000 2.201 173 L HA -0.132 4.207 4.340 -0.002 0.000 0.212 173 L C 2.324 179.198 176.870 0.007 0.000 1.105 173 L CA 0.472 55.322 54.840 0.017 0.000 0.775 173 L CB -0.279 41.787 42.059 0.011 0.000 0.913 173 L HN 0.041 nan 8.230 nan 0.000 0.440 174 V N -0.674 119.208 119.914 -0.053 0.000 2.358 174 V HA -0.286 3.832 4.120 -0.002 0.000 0.246 174 V C 2.411 178.469 176.094 -0.060 0.000 1.047 174 V CA 1.573 63.782 62.300 -0.152 0.000 1.035 174 V CB -0.392 31.255 31.823 -0.293 0.000 0.658 174 V HN 0.414 nan 8.190 nan 0.000 0.452 175 Q N -0.327 119.457 119.800 -0.025 0.000 2.079 175 Q HA -0.188 4.151 4.340 -0.002 0.000 0.200 175 Q C 2.302 178.307 176.000 0.008 0.000 0.974 175 Q CA 1.599 57.399 55.803 -0.006 0.000 0.840 175 Q CB -0.307 28.433 28.738 0.002 0.000 0.898 175 Q HN 0.657 nan 8.270 nan 0.000 0.430 176 Q N -0.896 118.916 119.800 0.019 0.000 2.084 176 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 176 Q C 1.795 177.802 176.000 0.012 0.000 0.978 176 Q CA 1.309 57.120 55.803 0.013 0.000 0.844 176 Q CB -0.203 28.548 28.738 0.023 0.000 0.898 176 Q HN 0.359 nan 8.270 nan 0.000 0.426 177 F N 1.109 121.012 119.950 -0.077 0.000 2.146 177 F HA -0.180 4.345 4.527 -0.002 0.000 0.298 177 F C 2.189 177.953 175.800 -0.060 0.000 1.096 177 F CA 1.534 59.488 58.000 -0.077 0.000 1.275 177 F CB -0.231 38.702 39.000 -0.112 0.000 1.008 177 F HN -0.065 nan 8.300 nan 0.000 0.480 178 T N 0.615 115.227 114.554 0.097 0.000 2.746 178 T HA -0.226 4.123 4.350 -0.002 0.000 0.267 178 T C 2.086 176.780 174.700 -0.011 0.000 1.039 178 T CA 1.551 63.678 62.100 0.046 0.000 1.142 178 T CB -0.320 68.558 68.868 0.016 0.000 0.866 178 T HN 0.201 nan 8.240 nan 0.000 0.444 179 K N 0.723 121.093 120.400 -0.050 0.000 2.026 179 K HA -0.044 4.275 4.320 -0.002 0.000 0.208 179 K C 2.272 178.785 176.600 -0.144 0.000 1.048 179 K CA 1.254 57.498 56.287 -0.072 0.000 0.929 179 K CB -0.337 32.132 32.500 -0.052 0.000 0.713 179 K HN 0.336 nan 8.250 nan 0.000 0.439 180 I N 0.533 120.974 120.570 -0.215 0.000 2.252 180 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 180 I C 2.288 178.184 176.117 -0.368 0.000 1.102 180 I CA 0.929 62.045 61.300 -0.306 0.000 1.385 180 I CB -0.291 37.482 38.000 -0.378 0.000 1.064 180 I HN 0.148 nan 8.210 nan 0.000 0.414 181 F N 1.421 121.031 119.950 -0.567 0.000 2.075 181 F HA -0.282 4.244 4.527 -0.002 0.000 0.297 181 F C 2.489 177.987 175.800 -0.504 0.000 1.113 181 F CA 1.760 59.397 58.000 -0.605 0.000 1.218 181 F CB -0.243 38.418 39.000 -0.564 0.000 0.984 181 F HN -0.087 nan 8.300 nan 0.000 0.472 182 M N 0.759 120.075 119.600 -0.474 0.000 2.149 182 M HA -0.107 4.372 4.480 -0.002 0.000 0.261 182 M C 2.528 178.581 176.300 -0.410 0.000 1.064 182 M CA 1.551 56.566 55.300 -0.475 0.000 1.102 182 M CB -2.346 30.159 32.600 -0.158 0.000 1.369 182 M HN 0.376 nan 8.290 nan 0.000 0.408 183 G N -0.033 108.591 108.800 -0.295 0.000 2.414 183 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.215 183 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.215 183 G C 1.700 176.431 174.900 -0.281 0.000 1.188 183 G CA 0.311 45.295 45.100 -0.194 0.000 0.783 183 G HN 0.394 nan 8.290 nan 0.000 0.537 184 L N 0.781 121.815 121.223 -0.315 0.000 2.046 184 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 184 L C 3.408 180.246 176.870 -0.052 0.000 1.077 184 L CA 1.074 55.810 54.840 -0.174 0.000 0.747 184 L CB -0.390 41.640 42.059 -0.048 0.000 0.896 184 L HN 0.315 nan 8.230 nan 0.000 0.432 185 A N -0.637 121.942 122.820 -0.402 0.000 1.933 185 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 185 A C 2.355 179.843 177.584 -0.160 0.000 1.175 185 A CA 2.236 54.050 52.037 -0.371 0.000 0.628 185 A CB -0.789 17.533 19.000 -1.131 0.000 0.814 185 A HN 0.381 nan 8.150 nan 0.000 0.444 186 T N 0.336 114.753 114.554 -0.228 0.000 2.777 186 T HA -0.053 4.295 4.350 -0.002 0.000 0.266 186 T C 1.796 176.410 174.700 -0.142 0.000 1.040 186 T CA 1.433 63.457 62.100 -0.126 0.000 1.141 186 T CB -0.390 68.436 68.868 -0.070 0.000 0.868 186 T HN 0.436 nan 8.240 nan 0.000 0.444 187 I N 0.287 120.655 120.570 -0.336 0.000 2.208 187 I HA -0.154 4.014 4.170 -0.002 0.000 0.245 187 I C 2.126 178.148 176.117 -0.157 0.000 1.097 187 I CA 1.323 62.341 61.300 -0.470 0.000 1.363 187 I CB -0.442 37.199 38.000 -0.597 0.000 1.051 187 I HN 0.130 nan 8.210 nan 0.000 0.413 188 F N 1.606 121.463 119.950 -0.154 0.000 2.065 188 F HA -0.263 4.263 4.527 -0.002 0.000 0.298 188 F C 2.249 178.001 175.800 -0.079 0.000 1.112 188 F CA 1.865 59.812 58.000 -0.089 0.000 1.212 188 F CB -0.263 38.728 39.000 -0.015 0.000 0.975 188 F HN -0.110 nan 8.300 nan 0.000 0.476 189 L N -0.544 120.811 121.223 0.219 0.000 2.044 189 L HA -0.157 4.182 4.340 -0.002 0.000 0.205 189 L C 2.338 179.224 176.870 0.027 0.000 1.075 189 L CA 1.515 56.433 54.840 0.130 0.000 0.747 189 L CB -0.856 41.256 42.059 0.088 0.000 0.903 189 L HN 0.106 nan 8.230 nan 0.000 0.435 190 E N 0.087 120.289 120.200 0.004 0.000 2.106 190 E HA -0.138 4.210 4.350 -0.002 0.000 0.192 190 E C 1.726 178.302 176.600 -0.041 0.000 0.984 190 E CA 0.709 57.110 56.400 0.001 0.000 0.806 190 E CB 0.081 29.817 29.700 0.060 0.000 0.750 190 E HN 0.312 nan 8.360 nan 0.000 0.458 191 R N 0.922 121.368 120.500 -0.091 0.000 2.359 191 R HA 0.058 4.397 4.340 -0.002 0.000 0.231 191 R C -0.366 175.816 176.300 -0.196 0.000 0.913 191 R CA 0.037 56.059 56.100 -0.131 0.000 1.075 191 R CB -0.324 29.892 30.300 -0.140 0.000 1.087 191 R HN 0.100 nan 8.270 nan 0.000 0.515 192 D N 1.523 121.808 120.400 -0.191 0.000 2.737 192 D HA -0.181 4.458 4.640 -0.002 0.000 0.238 192 D C -0.357 175.728 176.300 -0.358 0.000 1.157 192 D CA 0.730 54.597 54.000 -0.222 0.000 0.694 192 D CB -0.815 39.867 40.800 -0.196 0.000 1.021 192 D HN 0.226 nan 8.370 nan 0.000 0.420 193 L N -0.387 120.458 121.223 -0.630 0.000 2.439 193 L HA 0.407 4.746 4.340 -0.002 0.000 0.261 193 L C 1.686 177.965 176.870 -0.985 0.000 1.153 193 L CA -0.001 54.332 54.840 -0.845 0.000 0.808 193 L CB 0.993 42.402 42.059 -1.084 0.000 1.126 193 L HN 0.148 nan 8.230 nan 0.000 0.460 194 A N 2.289 124.758 122.820 -0.586 0.000 2.070 194 A HA 0.364 4.682 4.320 -0.002 0.000 0.202 194 A C 0.141 177.666 177.584 -0.098 0.000 1.277 194 A CA 0.225 52.111 52.037 -0.252 0.000 0.872 194 A CB 0.498 19.416 19.000 -0.138 0.000 0.933 194 A HN 0.539 nan 8.150 nan 0.000 0.475 195 L N -0.440 120.666 121.223 -0.195 0.000 2.472 195 L HA 0.722 5.061 4.340 -0.002 0.000 0.260 195 L C -2.043 174.811 176.870 -0.027 0.000 0.963 195 L CA -0.658 54.177 54.840 -0.007 0.000 0.829 195 L CB 2.020 44.061 42.059 -0.029 0.000 1.348 195 L HN 0.148 nan 8.230 nan 0.000 0.408 196 I N 3.421 124.024 120.570 0.055 0.000 2.582 196 I HA 0.510 4.679 4.170 -0.002 0.000 0.292 196 I C -1.132 174.965 176.117 -0.033 0.000 1.066 196 I CA -0.389 60.920 61.300 0.016 0.000 1.053 196 I CB 2.210 40.233 38.000 0.039 0.000 1.241 196 I HN 0.659 nan 8.210 nan 0.000 0.421 197 E N 6.881 127.062 120.200 -0.032 0.000 2.334 197 E HA 0.348 4.697 4.350 -0.002 0.000 0.280 197 E C -1.754 174.768 176.600 -0.131 0.000 0.899 197 E CA -0.555 55.773 56.400 -0.120 0.000 0.813 197 E CB 1.440 31.132 29.700 -0.014 0.000 1.318 197 E HN 0.372 nan 8.360 nan 0.000 0.399 198 I N 4.094 124.492 120.570 -0.287 0.000 2.337 198 I HA 0.355 4.524 4.170 -0.002 0.000 0.285 198 I C -0.436 175.517 176.117 -0.275 0.000 1.041 198 I CA -0.728 60.460 61.300 -0.187 0.000 1.199 198 I CB 0.316 38.195 38.000 -0.203 0.000 1.370 198 I HN 0.436 nan 8.210 nan 0.000 0.470 199 N N 8.976 127.609 118.700 -0.112 0.000 2.549 199 N HA 0.470 5.209 4.740 -0.002 0.000 0.281 199 N C -2.926 172.618 175.510 0.056 0.000 1.084 199 N CA -1.274 51.773 53.050 -0.005 0.000 0.862 199 N CB 2.742 41.310 38.487 0.134 0.000 1.333 199 N HN 0.227 nan 8.380 nan 0.000 0.523 200 P HA 0.282 nan 4.420 nan 0.000 0.287 200 P C -0.942 176.372 177.300 0.022 0.000 1.270 200 P CA -0.784 62.348 63.100 0.054 0.000 0.844 200 P CB 1.785 33.525 31.700 0.067 0.000 1.068 201 L N 3.815 125.048 121.223 0.017 0.000 2.261 201 L HA 0.293 4.632 4.340 -0.002 0.000 0.289 201 L C -0.739 176.159 176.870 0.048 0.000 1.059 201 L CA -0.445 54.402 54.840 0.011 0.000 0.816 201 L CB 0.418 42.490 42.059 0.022 0.000 1.191 201 L HN 0.049 nan 8.230 nan 0.000 0.431 202 V N 6.751 126.688 119.914 0.038 0.000 2.539 202 V HA 0.394 4.513 4.120 -0.002 0.000 0.292 202 V C 0.403 176.522 176.094 0.042 0.000 1.045 202 V CA -0.469 61.856 62.300 0.042 0.000 0.945 202 V CB 1.704 33.548 31.823 0.035 0.000 0.993 202 V HN 0.611 nan 8.190 nan 0.000 0.464 203 I N 4.460 125.055 120.570 0.041 0.000 2.321 203 I HA 0.285 4.454 4.170 -0.002 0.000 0.291 203 I C 0.822 176.955 176.117 0.027 0.000 0.998 203 I CA -0.221 61.100 61.300 0.036 0.000 1.227 203 I CB 1.748 39.768 38.000 0.033 0.000 1.368 203 I HN 0.750 nan 8.210 nan 0.000 0.466 204 T N 2.724 117.291 114.554 0.023 0.000 2.828 204 T HA 0.236 4.584 4.350 -0.002 0.000 0.290 204 T C 1.103 175.812 174.700 0.014 0.000 1.019 204 T CA -0.745 61.365 62.100 0.017 0.000 1.031 204 T CB 1.344 70.221 68.868 0.015 0.000 1.001 204 T HN 0.461 nan 8.240 nan 0.000 0.531 205 K N 0.696 121.102 120.400 0.010 0.000 2.147 205 K HA -0.120 4.199 4.320 -0.002 0.000 0.205 205 K C 2.027 178.631 176.600 0.008 0.000 1.049 205 K CA 1.317 57.608 56.287 0.008 0.000 0.936 205 K CB -0.245 32.257 32.500 0.003 0.000 0.722 205 K HN 0.597 nan 8.250 nan 0.000 0.446 206 Q N -0.534 119.270 119.800 0.008 0.000 2.482 206 Q HA 0.061 4.399 4.340 -0.002 0.000 0.209 206 Q C 0.750 176.756 176.000 0.010 0.000 0.961 206 Q CA 0.728 56.536 55.803 0.008 0.000 0.945 206 Q CB 0.239 28.981 28.738 0.007 0.000 1.012 206 Q HN 0.507 nan 8.270 nan 0.000 0.515 207 G N 0.115 108.922 108.800 0.012 0.000 2.142 207 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.225 207 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.225 207 G C -0.746 174.164 174.900 0.017 0.000 1.015 207 G CA -0.001 45.107 45.100 0.014 0.000 0.716 207 G HN 0.275 nan 8.290 nan 0.000 0.508 208 D N -0.480 119.931 120.400 0.018 0.000 2.527 208 D HA 0.538 5.177 4.640 -0.002 0.000 0.233 208 D C 0.467 176.781 176.300 0.023 0.000 1.063 208 D CA -0.602 53.409 54.000 0.019 0.000 0.880 208 D CB 1.773 42.582 40.800 0.015 0.000 1.457 208 D HN 0.127 nan 8.370 nan 0.000 0.475 209 L N 1.451 122.689 121.223 0.025 0.000 2.349 209 L HA 0.499 4.838 4.340 -0.002 0.000 0.275 209 L C 0.110 176.984 176.870 0.007 0.000 1.115 209 L CA -0.234 54.623 54.840 0.027 0.000 0.820 209 L CB 0.911 42.993 42.059 0.038 0.000 1.135 209 L HN 0.228 nan 8.230 nan 0.000 0.445 210 I N 1.600 122.174 120.570 0.008 0.000 2.692 210 I HA 0.260 4.429 4.170 -0.002 0.000 0.293 210 I C -0.993 175.124 176.117 0.001 0.000 1.200 210 I CA -0.451 60.852 61.300 0.005 0.000 1.036 210 I CB 1.959 39.971 38.000 0.020 0.000 1.258 210 I HN 0.581 nan 8.210 nan 0.000 0.421 211 C N 7.214 126.513 119.300 -0.003 0.000 2.322 211 C HA 0.213 4.672 4.460 -0.002 0.000 0.343 211 C C 1.397 176.429 174.990 0.070 0.000 1.190 211 C CA -0.436 58.587 59.018 0.008 0.000 1.704 211 C CB -0.175 27.550 27.740 -0.024 0.000 2.293 211 C HN 0.697 nan 8.230 nan 0.000 0.523 212 L N 2.006 123.262 121.223 0.055 0.000 2.270 212 L HA 0.198 4.537 4.340 -0.002 0.000 0.210 212 L C 0.889 177.805 176.870 0.075 0.000 1.104 212 L CA 1.862 56.739 54.840 0.062 0.000 0.804 212 L CB -0.227 41.861 42.059 0.048 0.000 0.937 212 L HN 0.686 nan 8.230 nan 0.000 0.450 213 D N -2.070 118.380 120.400 0.083 0.000 2.552 213 D HA 0.591 5.230 4.640 -0.002 0.000 0.239 213 D C -0.966 175.416 176.300 0.136 0.000 1.139 213 D CA -0.151 53.903 54.000 0.089 0.000 0.914 213 D CB 2.462 43.302 40.800 0.067 0.000 1.461 213 D HN -0.016 nan 8.370 nan 0.000 0.462 214 G N 1.120 109.993 108.800 0.123 0.000 2.684 214 G HA2 0.432 4.391 3.960 -0.002 0.000 0.289 214 G HA3 0.432 4.391 3.960 -0.002 0.000 0.289 214 G C -1.434 173.488 174.900 0.038 0.000 1.416 214 G CA -0.549 44.660 45.100 0.181 0.000 1.235 214 G HN 0.293 nan 8.290 nan 0.000 0.576 215 K N 3.098 123.522 120.400 0.040 0.000 2.413 215 K HA 0.673 4.992 4.320 -0.002 0.000 0.257 215 K C -0.947 175.625 176.600 -0.046 0.000 0.946 215 K CA -0.721 55.548 56.287 -0.029 0.000 0.823 215 K CB 1.232 33.724 32.500 -0.013 0.000 1.109 215 K HN 0.375 nan 8.250 nan 0.000 0.427 216 L N 2.755 123.902 121.223 -0.127 0.000 2.381 216 L HA 0.630 4.969 4.340 -0.002 0.000 0.268 216 L C 0.048 176.793 176.870 -0.209 0.000 0.997 216 L CA -1.152 53.597 54.840 -0.151 0.000 0.818 216 L CB 2.223 44.169 42.059 -0.189 0.000 1.310 216 L HN 0.821 nan 8.230 nan 0.000 0.416 217 G N 1.304 109.979 108.800 -0.208 0.000 2.609 217 G HA2 0.686 4.645 3.960 -0.002 0.000 0.308 217 G HA3 0.686 4.645 3.960 -0.002 0.000 0.308 217 G C -0.973 173.775 174.900 -0.254 0.000 1.369 217 G CA -0.331 44.636 45.100 -0.221 0.000 0.958 217 G HN 0.705 nan 8.290 nan 0.000 0.499 218 A N 1.956 124.633 122.820 -0.239 0.000 2.303 218 A HA 0.623 4.942 4.320 -0.002 0.000 0.317 218 A C -0.130 177.334 177.584 -0.200 0.000 1.149 218 A CA -0.576 51.316 52.037 -0.242 0.000 0.822 218 A CB 1.092 19.966 19.000 -0.210 0.000 1.131 218 A HN 0.603 nan 8.150 nan 0.000 0.493 219 D N 2.010 122.288 120.400 -0.203 0.000 2.342 219 D HA 0.251 4.890 4.640 -0.002 0.000 0.260 219 D C 1.472 177.708 176.300 -0.107 0.000 1.278 219 D CA 0.774 54.691 54.000 -0.139 0.000 0.910 219 D CB 0.882 41.607 40.800 -0.126 0.000 1.079 219 D HN 0.496 nan 8.370 nan 0.000 0.496 220 G N 4.298 113.052 108.800 -0.076 0.000 2.475 220 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.220 220 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.220 220 G C 1.369 176.262 174.900 -0.010 0.000 1.125 220 G CA 0.202 45.274 45.100 -0.047 0.000 0.755 220 G HN 0.492 nan 8.290 nan 0.000 0.565 221 N N 0.820 119.525 118.700 0.009 0.000 2.512 221 N HA 0.049 4.788 4.740 -0.002 0.000 0.183 221 N C 1.897 177.465 175.510 0.098 0.000 1.073 221 N CA 0.872 53.971 53.050 0.081 0.000 0.911 221 N CB -0.018 38.521 38.487 0.086 0.000 0.964 221 N HN 0.362 nan 8.380 nan 0.000 0.447 222 A N -0.158 122.615 122.820 -0.078 0.000 2.348 222 A HA 0.242 4.561 4.320 -0.002 0.000 0.224 222 A C 1.926 179.230 177.584 -0.466 0.000 1.227 222 A CA -0.250 51.588 52.037 -0.331 0.000 0.885 222 A CB -0.155 18.678 19.000 -0.279 0.000 0.933 222 A HN 0.123 nan 8.150 nan 0.000 0.506 223 L N -0.509 120.587 121.223 -0.212 0.000 2.129 223 L HA -0.224 4.115 4.340 -0.002 0.000 0.212 223 L C 2.461 179.230 176.870 -0.168 0.000 1.087 223 L CA 1.734 56.476 54.840 -0.164 0.000 0.757 223 L CB -0.831 41.193 42.059 -0.060 0.000 0.896 223 L HN 0.740 nan 8.230 nan 0.000 0.434 224 F N 1.389 121.325 119.950 -0.023 0.000 2.307 224 F HA -0.175 4.351 4.527 -0.002 0.000 0.301 224 F C 2.137 177.928 175.800 -0.016 0.000 1.076 224 F CA 0.843 58.833 58.000 -0.017 0.000 1.383 224 F CB -0.740 38.252 39.000 -0.014 0.000 1.055 224 F HN 0.072 nan 8.300 nan 0.000 0.526 225 R N -0.040 119.964 120.500 -0.827 0.000 2.586 225 R HA 0.283 4.622 4.340 -0.002 0.000 0.336 225 R C -0.300 175.835 176.300 -0.274 0.000 1.060 225 R CA -0.219 55.625 56.100 -0.427 0.000 1.079 225 R CB -0.092 29.894 30.300 -0.524 0.000 1.317 225 R HN 0.231 nan 8.270 nan 0.000 0.568 226 Q N 1.517 121.177 119.800 -0.234 0.000 2.943 226 Q HA 0.210 4.549 4.340 -0.002 0.000 0.327 226 Q C -2.069 173.874 176.000 -0.096 0.000 0.937 226 Q CA -1.919 53.791 55.803 -0.155 0.000 0.914 226 Q CB 1.835 30.466 28.738 -0.179 0.000 1.339 226 Q HN 0.142 nan 8.270 nan 0.000 0.417 227 P HA -0.198 nan 4.420 nan 0.000 0.216 227 P C 0.520 177.800 177.300 -0.033 0.000 1.153 227 P CA 1.228 64.307 63.100 -0.034 0.000 0.858 227 P CB 0.553 32.242 31.700 -0.018 0.000 0.789 228 D N 0.026 120.404 120.400 -0.036 0.000 2.117 228 D HA -0.086 4.553 4.640 -0.002 0.000 0.197 228 D C 2.265 178.538 176.300 -0.045 0.000 0.987 228 D CA 0.938 54.919 54.000 -0.032 0.000 0.829 228 D CB -0.563 40.222 40.800 -0.026 0.000 0.961 228 D HN 0.220 nan 8.370 nan 0.000 0.460 229 L N 0.418 121.602 121.223 -0.065 0.000 2.093 229 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 229 L C 2.691 179.519 176.870 -0.069 0.000 1.085 229 L CA 0.717 55.506 54.840 -0.084 0.000 0.755 229 L CB -0.282 41.709 42.059 -0.114 0.000 0.904 229 L HN -0.033 nan 8.230 nan 0.000 0.435 230 R N 0.125 120.591 120.500 -0.057 0.000 2.091 230 R HA -0.170 4.169 4.340 -0.002 0.000 0.238 230 R C 2.119 178.406 176.300 -0.022 0.000 1.136 230 R CA 1.317 57.394 56.100 -0.038 0.000 0.959 230 R CB 0.024 30.308 30.300 -0.026 0.000 0.856 230 R HN 0.294 nan 8.270 nan 0.000 0.437 231 E N 0.008 120.198 120.200 -0.017 0.000 2.268 231 E HA -0.159 4.190 4.350 -0.002 0.000 0.195 231 E C 1.714 178.316 176.600 0.004 0.000 0.995 231 E CA 0.947 57.346 56.400 -0.002 0.000 0.836 231 E CB -0.014 29.687 29.700 0.001 0.000 0.763 231 E HN 0.467 nan 8.360 nan 0.000 0.491 232 M N 0.239 119.830 119.600 -0.015 0.000 2.595 232 M HA -0.002 4.477 4.480 -0.002 0.000 0.248 232 M C 1.124 177.428 176.300 0.006 0.000 1.119 232 M CA 0.037 55.329 55.300 -0.013 0.000 1.079 232 M CB 0.084 32.645 32.600 -0.065 0.000 1.472 232 M HN -0.156 nan 8.290 nan 0.000 0.501 233 R N 2.024 122.525 120.500 0.001 0.000 2.538 233 R HA -0.081 4.258 4.340 -0.002 0.000 0.282 233 R C -0.725 175.615 176.300 0.065 0.000 1.009 233 R CA 0.654 56.767 56.100 0.020 0.000 1.063 233 R CB 0.304 30.610 30.300 0.009 0.000 0.945 233 R HN -0.082 nan 8.270 nan 0.000 0.414 234 D N 3.470 123.934 120.400 0.106 0.000 2.464 234 D HA 0.087 4.725 4.640 -0.002 0.000 0.243 234 D C 0.393 176.730 176.300 0.062 0.000 1.104 234 D CA -0.278 53.783 54.000 0.102 0.000 0.883 234 D CB 1.348 42.231 40.800 0.138 0.000 1.050 234 D HN 0.588 nan 8.370 nan 0.000 0.524 235 Q N 1.309 121.139 119.800 0.051 0.000 2.170 235 Q HA -0.143 4.196 4.340 -0.002 0.000 0.203 235 Q C 1.781 177.797 176.000 0.027 0.000 0.976 235 Q CA 1.415 57.243 55.803 0.042 0.000 0.858 235 Q CB -0.083 28.680 28.738 0.041 0.000 0.907 235 Q HN 0.605 nan 8.270 nan 0.000 0.433 236 S N 0.757 116.468 115.700 0.019 0.000 2.440 236 S HA -0.166 4.302 4.470 -0.002 0.000 0.238 236 S C 1.742 176.330 174.600 -0.020 0.000 1.010 236 S CA 0.832 59.038 58.200 0.009 0.000 0.972 236 S CB -0.061 63.148 63.200 0.015 0.000 0.774 236 S HN 0.245 nan 8.310 nan 0.000 0.501 237 Q N 0.787 120.543 119.800 -0.074 0.000 2.436 237 Q HA 0.278 4.617 4.340 -0.002 0.000 0.209 237 Q C 0.252 176.236 176.000 -0.027 0.000 0.965 237 Q CA 0.778 56.497 55.803 -0.141 0.000 0.910 237 Q CB -0.070 28.365 28.738 -0.505 0.000 0.980 237 Q HN 0.644 nan 8.270 nan 0.000 0.491 238 E N 0.426 120.635 120.200 0.014 0.000 2.320 238 E HA 0.132 4.481 4.350 -0.002 0.000 0.264 238 E C -0.855 175.774 176.600 0.050 0.000 0.923 238 E CA -0.735 55.689 56.400 0.040 0.000 0.796 238 E CB 1.133 30.867 29.700 0.056 0.000 1.262 238 E HN -0.049 nan 8.360 nan 0.000 0.428 239 D N 2.590 123.031 120.400 0.068 0.000 2.472 239 D HA -0.032 4.607 4.640 -0.002 0.000 0.248 239 D C -1.385 174.972 176.300 0.095 0.000 1.174 239 D CA -1.117 52.938 54.000 0.092 0.000 0.883 239 D CB 0.852 41.734 40.800 0.138 0.000 1.149 239 D HN 0.021 nan 8.370 nan 0.000 0.488 240 P HA -0.131 nan 4.420 nan 0.000 0.222 240 P C 1.062 178.399 177.300 0.062 0.000 1.147 240 P CA 0.783 63.919 63.100 0.060 0.000 0.790 240 P CB 0.294 32.020 31.700 0.043 0.000 0.780 241 R N 0.159 120.698 120.500 0.065 0.000 2.148 241 R HA -0.071 4.267 4.340 -0.002 0.000 0.227 241 R C 2.348 178.697 176.300 0.082 0.000 1.103 241 R CA 1.040 57.136 56.100 -0.007 0.000 0.983 241 R CB -0.307 29.902 30.300 -0.152 0.000 0.874 241 R HN 0.363 nan 8.270 nan 0.000 0.451 242 E N 0.516 120.836 120.200 0.200 0.000 2.028 242 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 242 E C 2.089 178.778 176.600 0.147 0.000 0.988 242 E CA 1.227 57.763 56.400 0.227 0.000 0.799 242 E CB -0.112 29.698 29.700 0.184 0.000 0.755 242 E HN 0.341 nan 8.360 nan 0.000 0.447 243 A N 1.185 124.071 122.820 0.109 0.000 1.933 243 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 243 A C 2.063 179.709 177.584 0.103 0.000 1.175 243 A CA 1.502 53.593 52.037 0.090 0.000 0.628 243 A CB -0.491 18.550 19.000 0.068 0.000 0.814 243 A HN 0.179 nan 8.150 nan 0.000 0.444 244 Q N -0.552 119.308 119.800 0.101 0.000 2.030 244 Q HA -0.155 4.184 4.340 -0.002 0.000 0.204 244 Q C 2.482 178.607 176.000 0.207 0.000 0.986 244 Q CA 1.667 57.555 55.803 0.141 0.000 0.843 244 Q CB -0.449 28.336 28.738 0.078 0.000 0.904 244 Q HN 0.686 nan 8.270 nan 0.000 0.420 245 A N 1.133 124.033 122.820 0.132 0.000 1.865 245 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 245 A C 2.340 180.048 177.584 0.207 0.000 1.191 245 A CA 1.862 53.995 52.037 0.159 0.000 0.623 245 A CB -1.128 17.961 19.000 0.148 0.000 0.826 245 A HN 0.439 nan 8.150 nan 0.000 0.444 246 A N -0.198 122.719 122.820 0.161 0.000 1.948 246 A HA -0.277 4.042 4.320 -0.002 0.000 0.220 246 A C 2.207 179.846 177.584 0.093 0.000 1.177 246 A CA 2.024 54.135 52.037 0.123 0.000 0.636 246 A CB -0.687 18.370 19.000 0.095 0.000 0.815 246 A HN 0.794 nan 8.150 nan 0.000 0.449 247 Q N -2.543 117.307 119.800 0.083 0.000 2.436 247 Q HA -0.130 4.208 4.340 -0.002 0.000 0.209 247 Q C 1.058 176.956 176.000 -0.169 0.000 0.965 247 Q CA 0.976 56.757 55.803 -0.038 0.000 0.910 247 Q CB -0.204 28.508 28.738 -0.044 0.000 0.980 247 Q HN 0.796 nan 8.270 nan 0.000 0.491 248 W N 1.130 122.437 121.300 0.012 0.000 3.123 248 W HA 0.303 4.962 4.660 -0.002 0.000 0.383 248 W C -0.516 176.009 176.519 0.011 0.000 1.102 248 W CA -0.214 57.136 57.345 0.008 0.000 1.865 248 W CB 0.824 30.284 29.460 -0.000 0.000 1.111 248 W HN 0.198 nan 8.180 nan 0.000 0.621 249 E N 0.476 120.776 120.200 0.168 0.000 2.416 249 E HA -0.216 4.132 4.350 -0.002 0.000 0.249 249 E C -0.727 175.956 176.600 0.139 0.000 1.124 249 E CA 0.280 56.754 56.400 0.124 0.000 0.732 249 E CB -1.759 27.996 29.700 0.091 0.000 1.286 249 E HN 0.246 nan 8.360 nan 0.000 0.394 250 L N 0.212 121.529 121.223 0.157 0.000 2.381 250 L HA 0.501 4.839 4.340 -0.002 0.000 0.268 250 L C 0.208 177.169 176.870 0.151 0.000 0.997 250 L CA -0.987 53.927 54.840 0.125 0.000 0.818 250 L CB 1.697 43.822 42.059 0.111 0.000 1.310 250 L HN -0.006 nan 8.230 nan 0.000 0.416 251 N N 1.881 120.672 118.700 0.152 0.000 2.469 251 N HA 0.285 5.024 4.740 -0.002 0.000 0.253 251 N C -1.646 174.063 175.510 0.332 0.000 0.970 251 N CA -0.269 52.936 53.050 0.259 0.000 0.940 251 N CB 1.910 40.606 38.487 0.347 0.000 1.128 251 N HN 0.437 nan 8.380 nan 0.000 0.503 252 Y N 2.154 122.573 120.300 0.198 0.000 2.409 252 Y HA 0.528 5.077 4.550 -0.002 0.000 0.343 252 Y C -1.131 174.905 175.900 0.226 0.000 0.973 252 Y CA -0.649 57.567 58.100 0.192 0.000 1.064 252 Y CB 1.191 39.703 38.460 0.086 0.000 1.207 252 Y HN 0.135 nan 8.280 nan 0.000 0.452 253 V N 5.777 125.427 119.914 -0.440 0.000 2.524 253 V HA 0.666 4.785 4.120 -0.002 0.000 0.297 253 V C -0.246 175.444 176.094 -0.673 0.000 1.035 253 V CA -0.841 61.207 62.300 -0.420 0.000 0.867 253 V CB 1.147 32.864 31.823 -0.178 0.000 1.004 253 V HN 1.024 nan 8.190 nan 0.000 0.426 254 A N 5.060 127.524 122.820 -0.594 0.000 2.371 254 A HA 0.842 5.161 4.320 -0.002 0.000 0.257 254 A C -0.669 176.839 177.584 -0.127 0.000 1.089 254 A CA 0.097 51.952 52.037 -0.304 0.000 0.794 254 A CB 0.521 19.513 19.000 -0.014 0.000 1.029 254 A HN 0.699 nan 8.150 nan 0.000 0.488 255 L N 0.049 121.236 121.223 -0.059 0.000 2.194 255 L HA 0.397 4.736 4.340 -0.002 0.000 0.248 255 L C 1.492 178.366 176.870 0.007 0.000 1.071 255 L CA -0.230 54.597 54.840 -0.022 0.000 0.901 255 L CB 1.234 43.285 42.059 -0.013 0.000 1.497 255 L HN 0.883 nan 8.230 nan 0.000 0.442 256 D N -0.374 120.033 120.400 0.011 0.000 2.103 256 D HA -0.042 4.597 4.640 -0.002 0.000 0.199 256 D C 0.985 177.300 176.300 0.025 0.000 0.978 256 D CA 0.918 54.930 54.000 0.020 0.000 0.829 256 D CB -0.498 40.313 40.800 0.018 0.000 0.981 256 D HN 0.542 nan 8.370 nan 0.000 0.464 257 G N 1.223 110.037 108.800 0.024 0.000 2.587 257 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.666 257 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.666 257 G C 0.618 175.538 174.900 0.033 0.000 1.239 257 G CA 0.686 45.803 45.100 0.028 0.000 1.353 257 G HN 0.653 nan 8.290 nan 0.000 0.780 258 N N -2.516 116.204 118.700 0.033 0.000 2.118 258 N HA 0.182 4.921 4.740 -0.002 0.000 0.226 258 N C -0.195 175.338 175.510 0.038 0.000 1.305 258 N CA -0.359 52.712 53.050 0.036 0.000 0.890 258 N CB 0.543 39.049 38.487 0.032 0.000 1.118 258 N HN 0.327 nan 8.380 nan 0.000 0.511 259 I N 2.009 122.601 120.570 0.035 0.000 2.330 259 I HA 0.347 4.516 4.170 -0.002 0.000 0.286 259 I C 0.483 176.618 176.117 0.030 0.000 1.025 259 I CA -0.914 60.406 61.300 0.033 0.000 1.197 259 I CB 1.367 39.385 38.000 0.031 0.000 1.358 259 I HN 0.062 nan 8.210 nan 0.000 0.467 260 G N 5.357 114.175 108.800 0.030 0.000 2.442 260 G HA2 0.319 4.278 3.960 -0.002 0.000 0.249 260 G HA3 0.319 4.278 3.960 -0.002 0.000 0.249 260 G C -0.585 174.303 174.900 -0.020 0.000 1.263 260 G CA -0.067 45.044 45.100 0.017 0.000 0.846 260 G HN 0.661 nan 8.290 nan 0.000 0.555 261 C N 2.801 122.078 119.300 -0.039 0.000 2.369 261 C HA 0.648 5.107 4.460 -0.002 0.000 0.322 261 C C 0.216 175.122 174.990 -0.140 0.000 1.258 261 C CA -0.697 58.275 59.018 -0.076 0.000 1.487 261 C CB 0.617 28.324 27.740 -0.056 0.000 2.165 261 C HN 0.800 nan 8.230 nan 0.000 0.483 262 M N 4.477 123.975 119.600 -0.171 0.000 2.085 262 M HA 0.728 5.207 4.480 -0.002 0.000 0.309 262 M C -1.616 174.587 176.300 -0.162 0.000 0.947 262 M CA -0.010 55.159 55.300 -0.217 0.000 0.918 262 M CB 0.697 33.098 32.600 -0.332 0.000 1.504 262 M HN 0.565 nan 8.290 nan 0.000 0.420 263 V N 3.940 123.752 119.914 -0.171 0.000 3.078 263 V HA 0.554 4.673 4.120 -0.002 0.000 0.311 263 V C -0.813 175.213 176.094 -0.113 0.000 1.138 263 V CA -1.030 61.199 62.300 -0.118 0.000 1.007 263 V CB 2.500 34.251 31.823 -0.120 0.000 1.045 263 V HN 0.893 nan 8.190 nan 0.000 0.432 264 N N 1.793 120.464 118.700 -0.049 0.000 2.444 264 N HA 0.672 5.411 4.740 -0.002 0.000 0.262 264 N C -0.196 175.303 175.510 -0.019 0.000 0.974 264 N CA 0.229 53.263 53.050 -0.028 0.000 0.933 264 N CB 1.757 40.252 38.487 0.013 0.000 1.137 264 N HN 1.403 nan 8.380 nan 0.000 0.498 265 G N 0.045 108.829 108.800 -0.027 0.000 3.055 265 G HA2 0.255 4.214 3.960 -0.002 0.000 0.685 265 G HA3 0.255 4.214 3.960 -0.002 0.000 0.685 265 G C 0.342 175.248 174.900 0.010 0.000 1.212 265 G CA -0.296 44.803 45.100 -0.001 0.000 0.822 265 G HN 0.794 nan 8.290 nan 0.000 0.610 266 A N 1.185 124.061 122.820 0.094 0.000 1.872 266 A HA 0.366 4.685 4.320 -0.002 0.000 0.214 266 A C 2.759 180.479 177.584 0.227 0.000 1.187 266 A CA 2.503 54.694 52.037 0.257 0.000 0.614 266 A CB -0.823 18.343 19.000 0.277 0.000 0.826 266 A HN 2.275 nan 8.150 nan 0.000 0.442 267 G N -0.230 108.636 108.800 0.111 0.000 2.421 267 G HA2 -0.134 3.824 3.960 -0.002 0.000 0.216 267 G HA3 -0.134 3.824 3.960 -0.002 0.000 0.216 267 G C 1.480 176.416 174.900 0.061 0.000 1.171 267 G CA 1.208 46.352 45.100 0.074 0.000 0.775 267 G HN 0.423 nan 8.290 nan 0.000 0.543 268 L N 1.450 122.690 121.223 0.028 0.000 2.046 268 L HA 0.159 4.497 4.340 -0.002 0.000 0.208 268 L C 3.087 179.970 176.870 0.022 0.000 1.077 268 L CA 1.943 56.791 54.840 0.013 0.000 0.747 268 L CB -0.854 41.203 42.059 -0.005 0.000 0.896 268 L HN 0.255 nan 8.230 nan 0.000 0.432 269 A N -0.685 122.137 122.820 0.003 0.000 1.865 269 A HA -0.280 4.038 4.320 -0.002 0.000 0.217 269 A C 2.305 179.945 177.584 0.094 0.000 1.191 269 A CA 2.402 54.401 52.037 -0.063 0.000 0.623 269 A CB -0.598 18.179 19.000 -0.372 0.000 0.826 269 A HN 0.507 nan 8.150 nan 0.000 0.444 270 M N -0.729 119.008 119.600 0.228 0.000 2.159 270 M HA -0.087 4.392 4.480 -0.002 0.000 0.263 270 M C 2.249 178.610 176.300 0.103 0.000 1.063 270 M CA 1.321 56.741 55.300 0.200 0.000 1.110 270 M CB -0.469 32.224 32.600 0.155 0.000 1.374 270 M HN 0.530 nan 8.290 nan 0.000 0.411 271 G N -0.724 108.121 108.800 0.076 0.000 2.422 271 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.218 271 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.218 271 G C 1.470 176.403 174.900 0.056 0.000 1.140 271 G CA 1.237 46.370 45.100 0.054 0.000 0.775 271 G HN 0.343 nan 8.290 nan 0.000 0.545 272 T N 1.242 115.826 114.554 0.050 0.000 2.737 272 T HA -0.055 4.294 4.350 -0.002 0.000 0.265 272 T C 2.544 177.273 174.700 0.048 0.000 1.038 272 T CA 1.244 63.369 62.100 0.042 0.000 1.144 272 T CB -0.200 68.677 68.868 0.015 0.000 0.866 272 T HN 0.194 nan 8.240 nan 0.000 0.434 273 M N 1.030 120.663 119.600 0.056 0.000 2.108 273 M HA -0.122 4.357 4.480 -0.002 0.000 0.261 273 M C 1.960 178.294 176.300 0.058 0.000 1.066 273 M CA 1.442 56.778 55.300 0.059 0.000 1.107 273 M CB -0.401 32.248 32.600 0.082 0.000 1.356 273 M HN 0.073 nan 8.290 nan 0.000 0.406 274 D N 0.446 120.881 120.400 0.058 0.000 2.117 274 D HA -0.107 4.532 4.640 -0.002 0.000 0.198 274 D C 1.827 178.164 176.300 0.063 0.000 0.982 274 D CA 1.118 55.148 54.000 0.049 0.000 0.828 274 D CB -0.286 40.539 40.800 0.041 0.000 0.967 274 D HN 0.347 nan 8.370 nan 0.000 0.464 275 I N 0.144 120.765 120.570 0.085 0.000 2.394 275 I HA -0.216 3.953 4.170 -0.002 0.000 0.251 275 I C 1.996 178.235 176.117 0.204 0.000 1.136 275 I CA 0.688 62.077 61.300 0.148 0.000 1.425 275 I CB 0.247 38.330 38.000 0.139 0.000 1.079 275 I HN -0.167 nan 8.210 nan 0.000 0.425 276 V N 0.862 120.849 119.914 0.122 0.000 2.358 276 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 276 V C 2.474 178.630 176.094 0.104 0.000 1.047 276 V CA 1.973 64.338 62.300 0.108 0.000 1.035 276 V CB -0.573 31.287 31.823 0.061 0.000 0.658 276 V HN 0.374 nan 8.190 nan 0.000 0.452 277 K N 0.202 120.644 120.400 0.071 0.000 2.097 277 K HA -0.143 4.176 4.320 -0.002 0.000 0.205 277 K C 1.839 178.450 176.600 0.020 0.000 1.050 277 K CA 1.438 57.750 56.287 0.042 0.000 0.938 277 K CB -0.641 31.876 32.500 0.029 0.000 0.718 277 K HN 0.304 nan 8.250 nan 0.000 0.442 278 L N 0.631 121.857 121.223 0.005 0.000 2.131 278 L HA -0.107 4.232 4.340 -0.002 0.000 0.210 278 L C 1.130 177.867 176.870 -0.221 0.000 1.092 278 L CA 1.771 56.547 54.840 -0.107 0.000 0.759 278 L CB -0.381 41.597 42.059 -0.136 0.000 0.903 278 L HN 0.352 nan 8.230 nan 0.000 0.435 279 H N -0.739 118.339 119.070 0.013 0.000 2.605 279 H HA 0.319 4.874 4.556 -0.002 0.000 0.308 279 H C 1.338 176.673 175.328 0.012 0.000 1.080 279 H CA 0.564 56.619 56.048 0.012 0.000 1.119 279 H CB -0.196 29.574 29.762 0.013 0.000 1.479 279 H HN 0.435 nan 8.280 nan 0.000 0.537 280 G N 0.556 109.391 108.800 0.059 0.000 2.159 280 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.256 280 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.256 280 G C 0.777 175.707 174.900 0.050 0.000 0.977 280 G CA 0.160 45.288 45.100 0.046 0.000 0.652 280 G HN 0.697 nan 8.290 nan 0.000 0.531 281 G N -0.901 107.936 108.800 0.063 0.000 2.502 281 G HA2 0.584 4.543 3.960 -0.002 0.000 0.305 281 G HA3 0.584 4.543 3.960 -0.002 0.000 0.305 281 G C -0.626 174.298 174.900 0.040 0.000 1.190 281 G CA -0.233 44.898 45.100 0.052 0.000 0.933 281 G HN 0.234 nan 8.290 nan 0.000 0.503 282 E N 1.004 121.225 120.200 0.035 0.000 2.267 282 E HA 0.355 4.704 4.350 -0.002 0.000 0.248 282 E C -2.344 174.274 176.600 0.031 0.000 0.899 282 E CA -2.232 54.187 56.400 0.030 0.000 0.764 282 E CB 1.976 31.692 29.700 0.027 0.000 1.227 282 E HN 0.200 nan 8.360 nan 0.000 0.421 283 P HA 0.007 nan 4.420 nan 0.000 0.267 283 P C -0.096 177.221 177.300 0.029 0.000 1.209 283 P CA 0.129 63.248 63.100 0.032 0.000 0.763 283 P CB 1.620 33.342 31.700 0.037 0.000 0.816 284 A N 3.842 126.682 122.820 0.032 0.000 2.132 284 A HA 0.039 4.358 4.320 -0.002 0.000 0.213 284 A C 0.925 178.527 177.584 0.029 0.000 1.154 284 A CA 0.689 52.748 52.037 0.037 0.000 0.753 284 A CB -0.378 18.654 19.000 0.053 0.000 0.826 284 A HN 0.801 nan 8.150 nan 0.000 0.469 285 N N -2.360 116.351 118.700 0.018 0.000 3.185 285 N HA 0.257 4.996 4.740 -0.002 0.000 0.238 285 N C -1.530 173.989 175.510 0.015 0.000 1.451 285 N CA -0.543 52.486 53.050 -0.035 0.000 0.888 285 N CB 0.627 39.123 38.487 0.014 0.000 1.413 285 N HN 0.094 nan 8.380 nan 0.000 0.511 286 F N 1.203 121.035 119.950 -0.197 0.000 2.467 286 F HA 0.700 5.225 4.527 -0.002 0.000 0.336 286 F C -1.484 174.263 175.800 -0.088 0.000 1.123 286 F CA -0.806 57.122 58.000 -0.120 0.000 0.964 286 F CB 1.098 40.022 39.000 -0.126 0.000 1.136 286 F HN 0.463 nan 8.300 nan 0.000 0.447 287 L N 6.874 127.737 121.223 -0.600 0.000 2.541 287 L HA 0.371 4.710 4.340 -0.002 0.000 0.266 287 L C -1.878 174.632 176.870 -0.600 0.000 0.966 287 L CA -0.375 54.240 54.840 -0.374 0.000 0.871 287 L CB 1.035 43.050 42.059 -0.074 0.000 1.232 287 L HN 0.784 nan 8.230 nan 0.000 0.408 288 D N 3.780 123.809 120.400 -0.618 0.000 2.329 288 D HA 0.286 4.924 4.640 -0.002 0.000 0.232 288 D C 0.572 176.786 176.300 -0.143 0.000 1.088 288 D CA -0.344 53.417 54.000 -0.399 0.000 0.835 288 D CB 1.619 42.237 40.800 -0.304 0.000 1.078 288 D HN 0.322 nan 8.370 nan 0.000 0.495 289 V N 3.607 123.455 119.914 -0.111 0.000 3.573 289 V HA 0.140 4.259 4.120 -0.002 0.000 0.270 289 V C 1.911 178.004 176.094 -0.002 0.000 1.221 289 V CA 0.660 62.933 62.300 -0.045 0.000 1.163 289 V CB -0.782 31.008 31.823 -0.054 0.000 0.847 289 V HN 0.957 nan 8.190 nan 0.000 0.468 290 G N 1.152 109.950 108.800 -0.004 0.000 2.450 290 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.302 290 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.302 290 G C 0.756 175.673 174.900 0.028 0.000 0.957 290 G CA 0.689 45.801 45.100 0.020 0.000 1.005 290 G HN 1.657 nan 8.290 nan 0.000 0.514 291 G N -1.743 107.072 108.800 0.026 0.000 3.379 291 G HA2 0.504 4.463 3.960 -0.002 0.000 0.653 291 G HA3 0.504 4.463 3.960 -0.002 0.000 0.653 291 G C 1.320 176.243 174.900 0.038 0.000 0.872 291 G CA 0.887 46.007 45.100 0.033 0.000 0.754 291 G HN 2.656 nan 8.290 nan 0.000 0.467 292 G N 0.201 109.025 108.800 0.040 0.000 2.188 292 G HA2 0.340 4.299 3.960 -0.002 0.000 0.112 292 G HA3 0.340 4.299 3.960 -0.002 0.000 0.112 292 G C 0.796 175.728 174.900 0.053 0.000 1.048 292 G CA 0.947 46.076 45.100 0.048 0.000 0.720 292 G HN 2.511 nan 8.290 nan 0.000 0.487 293 A N 1.348 124.193 122.820 0.042 0.000 3.078 293 A HA 0.476 4.795 4.320 -0.002 0.000 0.258 293 A C 1.496 179.107 177.584 0.044 0.000 1.971 293 A CA 1.475 53.534 52.037 0.038 0.000 1.524 293 A CB -1.165 17.852 19.000 0.028 0.000 0.871 293 A HN 1.883 nan 8.150 nan 0.000 0.609 294 T N -2.644 111.945 114.554 0.058 0.000 2.813 294 T HA 0.182 4.531 4.350 -0.002 0.000 0.297 294 T C 1.142 175.874 174.700 0.053 0.000 1.036 294 T CA 0.081 62.218 62.100 0.061 0.000 1.044 294 T CB 0.942 69.861 68.868 0.084 0.000 0.993 294 T HN 0.484 nan 8.240 nan 0.000 0.535 295 K N 0.506 120.933 120.400 0.045 0.000 2.044 295 K HA -0.215 4.104 4.320 -0.002 0.000 0.210 295 K C 2.029 178.640 176.600 0.018 0.000 1.049 295 K CA 2.113 58.419 56.287 0.031 0.000 0.927 295 K CB -0.200 32.314 32.500 0.024 0.000 0.713 295 K HN 0.725 nan 8.250 nan 0.000 0.443 296 E N 0.058 120.282 120.200 0.039 0.000 2.047 296 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 296 E C 2.011 178.547 176.600 -0.107 0.000 0.987 296 E CA 1.189 57.594 56.400 0.007 0.000 0.799 296 E CB -0.160 29.642 29.700 0.169 0.000 0.752 296 E HN 0.251 nan 8.360 nan 0.000 0.449 297 R N 0.418 120.940 120.500 0.037 0.000 2.096 297 R HA -0.099 4.240 4.340 -0.002 0.000 0.235 297 R C 1.959 178.211 176.300 -0.081 0.000 1.127 297 R CA 1.096 57.203 56.100 0.011 0.000 0.968 297 R CB -0.156 30.234 30.300 0.151 0.000 0.861 297 R HN 0.085 nan 8.270 nan 0.000 0.440 298 V N 0.192 120.095 119.914 -0.018 0.000 2.427 298 V HA -0.194 3.925 4.120 -0.002 0.000 0.248 298 V C 2.080 178.224 176.094 0.083 0.000 1.051 298 V CA 2.155 64.469 62.300 0.023 0.000 1.048 298 V CB -0.359 31.520 31.823 0.093 0.000 0.666 298 V HN 0.465 nan 8.190 nan 0.000 0.456 299 T N -0.580 113.977 114.554 0.005 0.000 2.708 299 T HA -0.185 4.164 4.350 -0.002 0.000 0.266 299 T C 1.930 176.558 174.700 -0.119 0.000 1.037 299 T CA 1.420 63.510 62.100 -0.017 0.000 1.146 299 T CB -0.242 68.566 68.868 -0.101 0.000 0.865 299 T HN 0.400 nan 8.240 nan 0.000 0.435 300 E N 1.141 121.124 120.200 -0.360 0.000 2.085 300 E HA -0.103 4.246 4.350 -0.002 0.000 0.194 300 E C 2.568 178.978 176.600 -0.317 0.000 0.994 300 E CA 1.259 57.332 56.400 -0.545 0.000 0.801 300 E CB -0.581 28.443 29.700 -1.127 0.000 0.743 300 E HN 0.500 nan 8.360 nan 0.000 0.453 301 A N 0.510 123.192 122.820 -0.230 0.000 1.883 301 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 301 A C 2.137 179.589 177.584 -0.220 0.000 1.186 301 A CA 1.479 53.386 52.037 -0.218 0.000 0.624 301 A CB -0.922 17.935 19.000 -0.238 0.000 0.822 301 A HN 0.184 nan 8.150 nan 0.000 0.444 302 F N 0.060 119.929 119.950 -0.135 0.000 2.102 302 F HA -0.117 4.409 4.527 -0.002 0.000 0.298 302 F C 2.360 178.086 175.800 -0.122 0.000 1.105 302 F CA 1.957 59.893 58.000 -0.105 0.000 1.239 302 F CB -0.299 38.646 39.000 -0.092 0.000 0.991 302 F HN 0.121 nan 8.300 nan 0.000 0.474 303 K N 0.196 120.617 120.400 0.035 0.000 2.044 303 K HA -0.205 4.114 4.320 -0.002 0.000 0.210 303 K C 2.046 178.587 176.600 -0.099 0.000 1.049 303 K CA 1.888 58.146 56.287 -0.048 0.000 0.927 303 K CB -0.489 31.943 32.500 -0.113 0.000 0.713 303 K HN 0.243 nan 8.250 nan 0.000 0.443 304 I N 0.834 121.298 120.570 -0.178 0.000 2.202 304 I HA -0.285 3.884 4.170 -0.002 0.000 0.242 304 I C 2.241 178.188 176.117 -0.284 0.000 1.091 304 I CA 1.231 62.357 61.300 -0.290 0.000 1.368 304 I CB -0.212 37.539 38.000 -0.414 0.000 1.058 304 I HN 0.136 nan 8.210 nan 0.000 0.410 305 I N 0.447 120.909 120.570 -0.180 0.000 2.208 305 I HA -0.300 3.869 4.170 -0.002 0.000 0.245 305 I C 2.107 178.233 176.117 0.015 0.000 1.097 305 I CA 1.593 62.868 61.300 -0.041 0.000 1.363 305 I CB -0.271 37.697 38.000 -0.054 0.000 1.051 305 I HN 0.218 nan 8.210 nan 0.000 0.413 306 L N 0.496 121.734 121.223 0.025 0.000 2.610 306 L HA -0.036 4.302 4.340 -0.002 0.000 0.232 306 L C 2.374 179.254 176.870 0.018 0.000 1.149 306 L CA 0.433 55.301 54.840 0.047 0.000 0.872 306 L CB -0.444 41.662 42.059 0.078 0.000 0.992 306 L HN 0.293 nan 8.230 nan 0.000 0.447 307 S N -1.928 113.763 115.700 -0.015 0.000 2.555 307 S HA -0.112 4.357 4.470 -0.002 0.000 0.230 307 S C 0.650 175.258 174.600 0.014 0.000 0.978 307 S CA 0.079 58.270 58.200 -0.016 0.000 0.934 307 S CB -0.436 62.734 63.200 -0.051 0.000 0.766 307 S HN 0.416 nan 8.310 nan 0.000 0.533 308 D N 1.207 121.629 120.400 0.038 0.000 2.359 308 D HA 0.309 4.948 4.640 -0.002 0.000 0.230 308 D C -0.058 176.272 176.300 0.049 0.000 1.118 308 D CA -0.525 53.511 54.000 0.060 0.000 0.844 308 D CB 1.077 41.938 40.800 0.100 0.000 1.059 308 D HN -0.080 nan 8.370 nan 0.000 0.493 309 D N 2.538 122.961 120.400 0.038 0.000 2.315 309 D HA -0.164 4.475 4.640 -0.002 0.000 0.211 309 D C 1.329 177.649 176.300 0.034 0.000 0.977 309 D CA 0.939 54.958 54.000 0.032 0.000 0.894 309 D CB 0.325 41.140 40.800 0.026 0.000 0.910 309 D HN 0.408 nan 8.370 nan 0.000 0.490 310 K N 0.228 120.652 120.400 0.040 0.000 2.288 310 K HA 0.043 4.361 4.320 -0.002 0.000 0.201 310 K C 0.401 177.025 176.600 0.040 0.000 1.048 310 K CA 0.097 56.407 56.287 0.038 0.000 0.956 310 K CB -0.107 32.417 32.500 0.040 0.000 0.746 310 K HN 0.127 nan 8.250 nan 0.000 0.461 311 V N 3.508 123.450 119.914 0.047 0.000 2.493 311 V HA -0.031 4.088 4.120 -0.002 0.000 0.292 311 V C 1.260 177.381 176.094 0.044 0.000 1.016 311 V CA 0.575 62.905 62.300 0.050 0.000 1.097 311 V CB 0.599 32.459 31.823 0.061 0.000 0.947 311 V HN 0.137 nan 8.190 nan 0.000 0.479 312 K N 3.057 123.481 120.400 0.041 0.000 2.380 312 K HA 0.524 4.842 4.320 -0.002 0.000 0.198 312 K C 0.248 176.872 176.600 0.039 0.000 1.070 312 K CA 0.540 56.848 56.287 0.035 0.000 1.040 312 K CB 1.391 33.908 32.500 0.029 0.000 0.903 312 K HN 0.755 nan 8.250 nan 0.000 0.549 313 A N 0.213 123.061 122.820 0.046 0.000 2.612 313 A HA 0.622 4.941 4.320 -0.002 0.000 0.293 313 A C -1.472 176.149 177.584 0.062 0.000 1.075 313 A CA -0.569 51.499 52.037 0.052 0.000 0.680 313 A CB 1.622 20.646 19.000 0.039 0.000 1.279 313 A HN -0.143 nan 8.150 nan 0.000 0.411 314 V N 1.497 121.460 119.914 0.083 0.000 2.531 314 V HA 0.540 4.659 4.120 -0.002 0.000 0.301 314 V C -1.004 175.121 176.094 0.051 0.000 1.034 314 V CA -0.462 61.882 62.300 0.072 0.000 0.865 314 V CB 1.449 33.370 31.823 0.164 0.000 0.995 314 V HN 0.892 nan 8.190 nan 0.000 0.424 315 L N 7.035 128.262 121.223 0.006 0.000 2.272 315 L HA 0.695 5.033 4.340 -0.002 0.000 0.289 315 L C -0.539 176.310 176.870 -0.035 0.000 1.032 315 L CA 0.102 54.942 54.840 -0.001 0.000 0.810 315 L CB 1.593 43.651 42.059 -0.002 0.000 1.205 315 L HN 0.427 nan 8.230 nan 0.000 0.422 316 V N 5.234 125.138 119.914 -0.018 0.000 2.357 316 V HA 0.474 4.593 4.120 -0.002 0.000 0.284 316 V C -0.448 175.636 176.094 -0.017 0.000 1.018 316 V CA -0.576 61.700 62.300 -0.040 0.000 0.841 316 V CB 1.296 33.120 31.823 0.001 0.000 0.991 316 V HN 0.821 nan 8.190 nan 0.000 0.437 317 N N 5.610 124.296 118.700 -0.023 0.000 2.569 317 N HA 0.447 5.186 4.740 -0.002 0.000 0.254 317 N C -1.277 174.246 175.510 0.022 0.000 1.004 317 N CA -0.412 52.642 53.050 0.006 0.000 0.904 317 N CB 0.811 39.308 38.487 0.016 0.000 1.165 317 N HN 0.413 nan 8.380 nan 0.000 0.513 318 I N 3.015 123.602 120.570 0.028 0.000 2.404 318 I HA 0.421 4.590 4.170 -0.002 0.000 0.293 318 I C -0.838 175.333 176.117 0.091 0.000 0.992 318 I CA -0.792 60.538 61.300 0.051 0.000 1.149 318 I CB 0.798 38.811 38.000 0.022 0.000 1.315 318 I HN 0.413 nan 8.210 nan 0.000 0.446 319 F N 5.648 125.591 119.950 -0.011 0.000 2.532 319 F HA 0.645 5.171 4.527 -0.002 0.000 0.365 319 F C 0.572 176.370 175.800 -0.002 0.000 1.112 319 F CA -0.055 57.942 58.000 -0.005 0.000 1.082 319 F CB 0.763 39.761 39.000 -0.004 0.000 1.319 319 F HN 0.798 nan 8.300 nan 0.000 0.457 320 G N 3.121 112.068 108.800 0.246 0.000 2.498 320 G HA2 0.333 4.292 3.960 -0.002 0.000 0.251 320 G HA3 0.333 4.292 3.960 -0.002 0.000 0.251 320 G C 0.434 175.406 174.900 0.120 0.000 1.170 320 G CA 0.119 45.344 45.100 0.209 0.000 0.944 320 G HN 2.262 nan 8.290 nan 0.000 0.567 321 G N -1.907 106.954 108.800 0.102 0.000 2.685 321 G HA2 0.232 4.191 3.960 -0.002 0.000 0.387 321 G HA3 0.232 4.191 3.960 -0.002 0.000 0.387 321 G C 0.938 175.867 174.900 0.049 0.000 1.324 321 G CA 1.075 46.214 45.100 0.064 0.000 0.878 321 G HN 2.338 nan 8.290 nan 0.000 0.527 322 I N -2.027 118.566 120.570 0.039 0.000 2.761 322 I HA 0.316 4.485 4.170 -0.002 0.000 0.261 322 I C 0.899 177.033 176.117 0.028 0.000 1.198 322 I CA 0.291 61.610 61.300 0.032 0.000 1.482 322 I CB -0.386 37.630 38.000 0.028 0.000 1.100 322 I HN 0.315 nan 8.210 nan 0.000 0.445 323 V N 2.498 122.429 119.914 0.029 0.000 2.567 323 V HA 0.326 4.445 4.120 -0.002 0.000 0.289 323 V C 0.541 176.647 176.094 0.019 0.000 1.049 323 V CA -0.681 61.633 62.300 0.024 0.000 0.969 323 V CB 1.218 33.056 31.823 0.026 0.000 0.995 323 V HN 0.266 nan 8.190 nan 0.000 0.471 324 R N 1.651 122.159 120.500 0.013 0.000 2.594 324 R HA 0.150 4.489 4.340 -0.002 0.000 0.272 324 R C 1.005 177.305 176.300 -0.000 0.000 1.074 324 R CA -0.462 55.641 56.100 0.005 0.000 1.105 324 R CB 0.271 30.573 30.300 0.003 0.000 1.008 324 R HN 0.851 nan 8.270 nan 0.000 0.472 325 C N 1.630 120.923 119.300 -0.011 0.000 2.403 325 C HA -0.161 4.298 4.460 -0.002 0.000 0.277 325 C C 2.249 177.233 174.990 -0.010 0.000 1.248 325 C CA 1.434 60.441 59.018 -0.017 0.000 1.762 325 C CB -0.891 26.827 27.740 -0.037 0.000 2.014 325 C HN 0.915 nan 8.230 nan 0.000 0.486 326 D N 0.567 120.961 120.400 -0.009 0.000 2.144 326 D HA -0.131 4.508 4.640 -0.002 0.000 0.200 326 D C 1.854 178.154 176.300 -0.000 0.000 0.978 326 D CA 1.100 55.096 54.000 -0.006 0.000 0.833 326 D CB -0.665 40.130 40.800 -0.007 0.000 0.961 326 D HN 0.475 nan 8.370 nan 0.000 0.470 327 L N 0.056 121.281 121.223 0.003 0.000 2.313 327 L HA 0.071 4.410 4.340 -0.002 0.000 0.214 327 L C 2.638 179.516 176.870 0.014 0.000 1.119 327 L CA 0.203 55.048 54.840 0.008 0.000 0.809 327 L CB -0.053 42.013 42.059 0.011 0.000 0.933 327 L HN -0.024 nan 8.230 nan 0.000 0.449 328 I N -0.422 120.156 120.570 0.013 0.000 2.406 328 I HA -0.175 3.994 4.170 -0.002 0.000 0.249 328 I C 2.703 178.835 176.117 0.024 0.000 1.122 328 I CA 0.851 62.164 61.300 0.021 0.000 1.431 328 I CB -0.200 37.811 38.000 0.018 0.000 1.087 328 I HN 0.168 nan 8.210 nan 0.000 0.424 329 A N 0.512 123.340 122.820 0.013 0.000 1.898 329 A HA -0.225 4.093 4.320 -0.002 0.000 0.216 329 A C 1.899 179.487 177.584 0.007 0.000 1.181 329 A CA 1.855 53.899 52.037 0.011 0.000 0.620 329 A CB -0.499 18.501 19.000 0.000 0.000 0.819 329 A HN 0.307 nan 8.150 nan 0.000 0.442 330 D N -0.275 120.127 120.400 0.004 0.000 2.144 330 D HA -0.075 4.564 4.640 -0.002 0.000 0.199 330 D C 2.044 178.345 176.300 0.001 0.000 0.984 330 D CA 1.408 55.407 54.000 -0.001 0.000 0.834 330 D CB -0.595 40.205 40.800 -0.000 0.000 0.955 330 D HN 0.442 nan 8.370 nan 0.000 0.465 331 G N 0.608 109.418 108.800 0.016 0.000 2.408 331 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.217 331 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.217 331 G C 1.779 176.702 174.900 0.039 0.000 1.150 331 G CA 0.155 45.271 45.100 0.026 0.000 0.776 331 G HN 0.256 nan 8.290 nan 0.000 0.542 332 I N 0.455 121.059 120.570 0.057 0.000 2.202 332 I HA -0.093 4.076 4.170 -0.002 0.000 0.242 332 I C 2.665 178.747 176.117 -0.058 0.000 1.091 332 I CA 0.725 62.074 61.300 0.082 0.000 1.368 332 I CB -0.263 37.806 38.000 0.116 0.000 1.058 332 I HN 0.136 nan 8.210 nan 0.000 0.410 333 I N 1.026 121.569 120.570 -0.046 0.000 2.127 333 I HA -0.249 3.920 4.170 -0.002 0.000 0.241 333 I C 2.716 178.774 176.117 -0.099 0.000 1.075 333 I CA 1.856 63.111 61.300 -0.075 0.000 1.334 333 I CB -0.953 37.020 38.000 -0.045 0.000 1.040 333 I HN 0.271 nan 8.210 nan 0.000 0.405 334 G N 0.306 109.064 108.800 -0.069 0.000 2.418 334 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.217 334 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.217 334 G C 1.856 176.692 174.900 -0.106 0.000 1.158 334 G CA 0.850 45.908 45.100 -0.069 0.000 0.771 334 G HN 0.505 nan 8.290 nan 0.000 0.545 335 A N 0.138 122.884 122.820 -0.122 0.000 1.877 335 A HA 0.067 4.386 4.320 -0.002 0.000 0.216 335 A C 2.598 179.968 177.584 -0.357 0.000 1.186 335 A CA 1.812 53.743 52.037 -0.178 0.000 0.620 335 A CB -0.716 18.247 19.000 -0.063 0.000 0.822 335 A HN 0.259 nan 8.150 nan 0.000 0.443 336 V N -0.234 119.399 119.914 -0.468 0.000 2.392 336 V HA -0.259 3.860 4.120 -0.002 0.000 0.249 336 V C 2.982 178.923 176.094 -0.255 0.000 1.059 336 V CA 2.014 64.034 62.300 -0.468 0.000 1.051 336 V CB -1.101 30.488 31.823 -0.390 0.000 0.658 336 V HN 0.640 nan 8.190 nan 0.000 0.455 337 A N -0.818 121.896 122.820 -0.178 0.000 1.840 337 A HA -0.192 4.127 4.320 -0.002 0.000 0.214 337 A C 2.295 179.814 177.584 -0.108 0.000 1.198 337 A CA 1.559 53.525 52.037 -0.119 0.000 0.608 337 A CB -0.535 18.413 19.000 -0.087 0.000 0.839 337 A HN 0.523 nan 8.150 nan 0.000 0.443 338 E N -0.281 119.856 120.200 -0.105 0.000 2.085 338 E HA -0.142 4.207 4.350 -0.002 0.000 0.194 338 E C 1.729 178.277 176.600 -0.087 0.000 0.994 338 E CA 1.506 57.857 56.400 -0.082 0.000 0.801 338 E CB -0.061 29.597 29.700 -0.071 0.000 0.743 338 E HN 0.301 nan 8.360 nan 0.000 0.453 339 V N 0.014 119.858 119.914 -0.118 0.000 3.217 339 V HA -0.013 4.106 4.120 -0.002 0.000 0.264 339 V C 1.077 177.115 176.094 -0.092 0.000 1.135 339 V CA 0.934 63.175 62.300 -0.099 0.000 1.142 339 V CB -0.145 31.613 31.823 -0.107 0.000 0.754 339 V HN 0.552 nan 8.190 nan 0.000 0.484 340 G N 1.129 109.863 108.800 -0.110 0.000 2.351 340 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.297 340 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.297 340 G C -0.038 174.808 174.900 -0.091 0.000 1.054 340 G CA 0.230 45.277 45.100 -0.089 0.000 1.123 340 G HN 0.370 nan 8.290 nan 0.000 0.512 341 V N 0.597 120.428 119.914 -0.138 0.000 2.521 341 V HA 0.074 4.193 4.120 -0.002 0.000 0.286 341 V C 1.629 177.683 176.094 -0.068 0.000 1.034 341 V CA 0.852 63.084 62.300 -0.112 0.000 1.045 341 V CB 1.052 32.748 31.823 -0.212 0.000 0.974 341 V HN 0.665 nan 8.190 nan 0.000 0.480 342 N N 2.334 121.016 118.700 -0.030 0.000 2.278 342 N HA 0.004 4.743 4.740 -0.002 0.000 0.181 342 N C 0.717 176.222 175.510 -0.008 0.000 1.023 342 N CA 0.531 53.569 53.050 -0.019 0.000 0.862 342 N CB 0.405 38.887 38.487 -0.009 0.000 1.003 342 N HN 0.658 nan 8.380 nan 0.000 0.431 343 V N 1.093 121.012 119.914 0.009 0.000 3.051 343 V HA 0.298 4.417 4.120 -0.002 0.000 0.306 343 V C -2.323 173.784 176.094 0.021 0.000 1.083 343 V CA -1.692 60.621 62.300 0.020 0.000 1.104 343 V CB 0.661 32.507 31.823 0.038 0.000 1.027 343 V HN 0.044 nan 8.190 nan 0.000 0.483 344 P HA 0.246 nan 4.420 nan 0.000 0.271 344 P C -0.803 176.525 177.300 0.047 0.000 1.218 344 P CA -0.031 63.082 63.100 0.022 0.000 0.780 344 P CB 1.191 32.901 31.700 0.017 0.000 0.901 345 V N 3.735 123.678 119.914 0.048 0.000 2.487 345 V HA 0.249 4.368 4.120 -0.002 0.000 0.298 345 V C 0.260 176.389 176.094 0.059 0.000 1.028 345 V CA -0.727 61.627 62.300 0.090 0.000 0.860 345 V CB 2.138 34.040 31.823 0.131 0.000 0.991 345 V HN 0.277 nan 8.190 nan 0.000 0.427 346 V N 5.675 125.622 119.914 0.055 0.000 2.398 346 V HA 0.573 4.692 4.120 -0.002 0.000 0.286 346 V C -0.258 175.855 176.094 0.032 0.000 1.026 346 V CA -0.510 61.808 62.300 0.030 0.000 0.868 346 V CB 1.899 33.731 31.823 0.015 0.000 0.982 346 V HN 0.612 nan 8.190 nan 0.000 0.443 347 V N 5.112 125.039 119.914 0.022 0.000 2.604 347 V HA 0.658 4.777 4.120 -0.002 0.000 0.305 347 V C -0.172 175.921 176.094 -0.002 0.000 1.043 347 V CA -0.832 61.479 62.300 0.018 0.000 0.888 347 V CB 2.116 33.955 31.823 0.028 0.000 0.995 347 V HN 0.779 nan 8.190 nan 0.000 0.429 348 R N 4.680 125.175 120.500 -0.007 0.000 2.409 348 R HA 0.626 4.965 4.340 -0.002 0.000 0.313 348 R C -1.899 174.380 176.300 -0.035 0.000 0.953 348 R CA -0.489 55.598 56.100 -0.021 0.000 0.849 348 R CB 1.158 31.452 30.300 -0.011 0.000 1.171 348 R HN 0.766 nan 8.270 nan 0.000 0.458 349 L N 3.101 124.287 121.223 -0.061 0.000 2.346 349 L HA 0.548 4.886 4.340 -0.002 0.000 0.274 349 L C -0.159 176.605 176.870 -0.176 0.000 1.007 349 L CA -0.842 53.944 54.840 -0.090 0.000 0.818 349 L CB 2.170 44.192 42.059 -0.062 0.000 1.284 349 L HN 0.395 nan 8.230 nan 0.000 0.424 350 E N 1.662 121.692 120.200 -0.284 0.000 2.275 350 E HA 0.730 5.079 4.350 -0.002 0.000 0.270 350 E C -0.175 176.170 176.600 -0.425 0.000 0.882 350 E CA -0.115 55.977 56.400 -0.514 0.000 0.758 350 E CB 2.408 31.394 29.700 -1.190 0.000 1.195 350 E HN 0.786 nan 8.360 nan 0.000 0.419 351 G N 3.117 111.746 108.800 -0.285 0.000 2.265 351 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.246 351 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.246 351 G C -0.967 173.886 174.900 -0.078 0.000 1.299 351 G CA -1.043 43.974 45.100 -0.139 0.000 1.117 351 G HN 0.381 nan 8.290 nan 0.000 0.485 352 N N 2.660 121.338 118.700 -0.037 0.000 2.429 352 N HA 0.215 4.954 4.740 -0.002 0.000 0.271 352 N C 0.556 176.049 175.510 -0.028 0.000 1.272 352 N CA 0.836 53.871 53.050 -0.024 0.000 0.921 352 N CB -0.037 38.445 38.487 -0.008 0.000 1.128 352 N HN 0.628 nan 8.380 nan 0.000 0.481 353 N N -0.003 118.678 118.700 -0.030 0.000 2.862 353 N HA -0.186 4.553 4.740 -0.002 0.000 0.248 353 N C 0.779 176.266 175.510 -0.037 0.000 1.116 353 N CA 0.745 53.778 53.050 -0.028 0.000 0.727 353 N CB -1.263 37.212 38.487 -0.019 0.000 1.083 353 N HN 0.625 nan 8.380 nan 0.000 0.555 354 A N 0.696 123.483 122.820 -0.055 0.000 1.892 354 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 354 A C 2.025 179.579 177.584 -0.049 0.000 1.188 354 A CA 1.865 53.861 52.037 -0.067 0.000 0.631 354 A CB -0.233 18.706 19.000 -0.100 0.000 0.822 354 A HN 0.547 nan 8.150 nan 0.000 0.447 355 E N -1.035 119.140 120.200 -0.041 0.000 2.216 355 E HA -0.073 4.275 4.350 -0.002 0.000 0.192 355 E C 1.856 178.442 176.600 -0.024 0.000 0.988 355 E CA 0.819 57.200 56.400 -0.032 0.000 0.834 355 E CB -0.146 29.537 29.700 -0.028 0.000 0.772 355 E HN 0.531 nan 8.360 nan 0.000 0.479 356 L N 0.528 121.737 121.223 -0.023 0.000 2.156 356 L HA 0.068 4.407 4.340 -0.002 0.000 0.208 356 L C 2.042 178.902 176.870 -0.017 0.000 1.095 356 L CA 1.811 56.641 54.840 -0.017 0.000 0.770 356 L CB -0.574 41.476 42.059 -0.015 0.000 0.914 356 L HN 0.029 nan 8.230 nan 0.000 0.439 357 G N -0.938 107.850 108.800 -0.020 0.000 2.403 357 G HA2 -0.151 3.807 3.960 -0.002 0.000 0.216 357 G HA3 -0.151 3.807 3.960 -0.002 0.000 0.216 357 G C 1.574 176.464 174.900 -0.016 0.000 1.154 357 G CA 0.598 45.688 45.100 -0.017 0.000 0.784 357 G HN 0.590 nan 8.290 nan 0.000 0.538 358 A N 0.609 123.416 122.820 -0.021 0.000 1.930 358 A HA 0.040 4.359 4.320 -0.002 0.000 0.217 358 A C 2.180 179.755 177.584 -0.016 0.000 1.175 358 A CA 2.030 54.056 52.037 -0.019 0.000 0.627 358 A CB -0.351 18.634 19.000 -0.024 0.000 0.815 358 A HN 0.386 nan 8.150 nan 0.000 0.443 359 K N -0.083 120.308 120.400 -0.016 0.000 2.025 359 K HA -0.141 4.178 4.320 -0.002 0.000 0.207 359 K C 2.036 178.629 176.600 -0.013 0.000 1.049 359 K CA 1.621 57.900 56.287 -0.014 0.000 0.933 359 K CB -0.184 32.308 32.500 -0.013 0.000 0.714 359 K HN 0.402 nan 8.250 nan 0.000 0.438 360 K N 0.555 120.947 120.400 -0.013 0.000 2.063 360 K HA -0.134 4.185 4.320 -0.002 0.000 0.208 360 K C 2.132 178.724 176.600 -0.014 0.000 1.048 360 K CA 1.486 57.765 56.287 -0.013 0.000 0.928 360 K CB -0.116 32.377 32.500 -0.011 0.000 0.713 360 K HN 0.164 nan 8.250 nan 0.000 0.442 361 L N 0.157 121.373 121.223 -0.013 0.000 2.017 361 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 361 L C 2.602 179.464 176.870 -0.015 0.000 1.073 361 L CA 1.244 56.076 54.840 -0.013 0.000 0.745 361 L CB -0.668 41.386 42.059 -0.008 0.000 0.894 361 L HN 0.210 nan 8.230 nan 0.000 0.432 362 A N -0.141 122.671 122.820 -0.013 0.000 1.908 362 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 362 A C 1.692 179.268 177.584 -0.014 0.000 1.181 362 A CA 2.005 54.034 52.037 -0.013 0.000 0.627 362 A CB -0.547 18.446 19.000 -0.012 0.000 0.818 362 A HN 0.396 nan 8.150 nan 0.000 0.445 363 D N -0.314 120.077 120.400 -0.014 0.000 2.338 363 D HA -0.005 4.634 4.640 -0.002 0.000 0.239 363 D C 1.752 178.042 176.300 -0.017 0.000 1.095 363 D CA 1.010 55.002 54.000 -0.014 0.000 0.888 363 D CB 0.018 40.810 40.800 -0.013 0.000 0.899 363 D HN 0.581 nan 8.370 nan 0.000 0.525 364 S N -0.949 114.739 115.700 -0.020 0.000 2.524 364 S HA 0.208 4.677 4.470 -0.002 0.000 0.216 364 S C 1.847 176.430 174.600 -0.027 0.000 0.987 364 S CA 0.863 59.049 58.200 -0.025 0.000 0.909 364 S CB 0.340 63.522 63.200 -0.030 0.000 0.781 364 S HN 0.259 nan 8.310 nan 0.000 0.521 365 G N 0.914 109.699 108.800 -0.024 0.000 2.304 365 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.252 365 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.252 365 G C 0.052 174.934 174.900 -0.030 0.000 1.014 365 G CA 0.584 45.669 45.100 -0.025 0.000 0.619 365 G HN 0.563 nan 8.290 nan 0.000 0.525 366 L N 0.399 121.600 121.223 -0.037 0.000 2.456 366 L HA 0.438 4.777 4.340 -0.002 0.000 0.257 366 L C 0.841 177.688 176.870 -0.038 0.000 1.162 366 L CA -0.782 54.030 54.840 -0.047 0.000 0.808 366 L CB 0.511 42.529 42.059 -0.067 0.000 1.136 366 L HN 0.139 nan 8.230 nan 0.000 0.466 367 N N 2.465 121.142 118.700 -0.038 0.000 2.605 367 N HA 0.330 5.068 4.740 -0.002 0.000 0.258 367 N C -1.288 174.210 175.510 -0.021 0.000 1.156 367 N CA 0.161 53.196 53.050 -0.025 0.000 1.008 367 N CB -0.330 38.144 38.487 -0.022 0.000 1.354 367 N HN 0.385 nan 8.380 nan 0.000 0.509 368 I N 4.064 124.624 120.570 -0.016 0.000 2.563 368 I HA 0.260 4.429 4.170 -0.002 0.000 0.285 368 I C -0.665 175.451 176.117 -0.002 0.000 1.123 368 I CA -0.821 60.476 61.300 -0.005 0.000 1.059 368 I CB 1.483 39.476 38.000 -0.012 0.000 1.229 368 I HN 0.080 nan 8.210 nan 0.000 0.442 369 I N 4.571 125.144 120.570 0.004 0.000 2.395 369 I HA 0.398 4.567 4.170 -0.002 0.000 0.289 369 I C 0.788 176.904 176.117 -0.001 0.000 1.023 369 I CA -0.460 60.839 61.300 -0.001 0.000 1.350 369 I CB 1.427 39.426 38.000 -0.001 0.000 1.409 369 I HN 0.583 nan 8.210 nan 0.000 0.507 370 A N 5.961 128.778 122.820 -0.006 0.000 2.444 370 A HA 0.702 5.021 4.320 -0.002 0.000 0.332 370 A C 0.531 178.106 177.584 -0.015 0.000 1.430 370 A CA -0.514 51.517 52.037 -0.010 0.000 0.975 370 A CB -0.010 18.982 19.000 -0.013 0.000 1.147 370 A HN 0.858 nan 8.150 nan 0.000 0.524 371 A N 2.649 125.460 122.820 -0.016 0.000 2.386 371 A HA 0.534 4.853 4.320 -0.002 0.000 0.246 371 A C 0.199 177.767 177.584 -0.027 0.000 1.089 371 A CA -0.099 51.925 52.037 -0.022 0.000 0.790 371 A CB 0.137 19.122 19.000 -0.024 0.000 1.042 371 A HN 0.664 nan 8.150 nan 0.000 0.497 372 K N 0.972 121.356 120.400 -0.028 0.000 2.423 372 K HA 0.555 4.874 4.320 -0.002 0.000 0.234 372 K C 0.113 176.696 176.600 -0.028 0.000 1.051 372 K CA 0.732 57.002 56.287 -0.028 0.000 1.021 372 K CB 0.825 33.311 32.500 -0.023 0.000 1.474 372 K HN 1.616 nan 8.250 nan 0.000 0.474 373 G N 0.822 109.604 108.800 -0.030 0.000 2.663 373 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.686 373 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.686 373 G C -0.081 174.808 174.900 -0.018 0.000 1.246 373 G CA -0.732 44.357 45.100 -0.019 0.000 0.795 373 G HN 0.365 nan 8.290 nan 0.000 0.627 374 L N 0.940 122.164 121.223 0.002 0.000 1.994 374 L HA 0.071 4.409 4.340 -0.002 0.000 0.208 374 L C 3.077 179.920 176.870 -0.044 0.000 1.071 374 L CA 3.480 58.321 54.840 0.002 0.000 0.745 374 L CB -1.104 40.981 42.059 0.043 0.000 0.892 374 L HN 0.889 nan 8.230 nan 0.000 0.431 375 T N -0.768 113.755 114.554 -0.052 0.000 2.699 375 T HA -0.244 4.105 4.350 -0.002 0.000 0.268 375 T C 1.532 176.099 174.700 -0.222 0.000 1.036 375 T CA 1.676 63.680 62.100 -0.160 0.000 1.147 375 T CB -0.442 68.383 68.868 -0.072 0.000 0.862 375 T HN 0.500 nan 8.240 nan 0.000 0.446 376 D N 1.184 121.515 120.400 -0.114 0.000 2.104 376 D HA -0.063 4.576 4.640 -0.002 0.000 0.194 376 D C 2.255 178.500 176.300 -0.091 0.000 0.994 376 D CA 1.374 55.319 54.000 -0.092 0.000 0.830 376 D CB -0.408 40.361 40.800 -0.051 0.000 0.959 376 D HN 0.341 nan 8.370 nan 0.000 0.452 377 A N 0.395 123.172 122.820 -0.071 0.000 1.933 377 A HA 0.026 4.344 4.320 -0.002 0.000 0.218 377 A C 2.367 179.912 177.584 -0.064 0.000 1.175 377 A CA 2.304 54.310 52.037 -0.051 0.000 0.628 377 A CB -1.070 17.912 19.000 -0.030 0.000 0.814 377 A HN 0.353 nan 8.150 nan 0.000 0.444 378 A N -0.595 122.158 122.820 -0.112 0.000 1.845 378 A HA -0.220 4.099 4.320 -0.002 0.000 0.215 378 A C 2.130 179.640 177.584 -0.124 0.000 1.195 378 A CA 1.721 53.686 52.037 -0.121 0.000 0.616 378 A CB -0.720 18.154 19.000 -0.211 0.000 0.832 378 A HN 0.623 nan 8.150 nan 0.000 0.443 379 Q N -0.578 119.092 119.800 -0.218 0.000 2.061 379 Q HA -0.253 4.086 4.340 -0.002 0.000 0.204 379 Q C 2.393 178.365 176.000 -0.047 0.000 0.984 379 Q CA 1.897 57.630 55.803 -0.117 0.000 0.846 379 Q CB -0.268 28.395 28.738 -0.125 0.000 0.902 379 Q HN 0.743 nan 8.270 nan 0.000 0.421 380 Q N -0.044 119.726 119.800 -0.049 0.000 2.084 380 Q HA -0.150 4.189 4.340 -0.002 0.000 0.202 380 Q C 2.333 178.329 176.000 -0.008 0.000 0.978 380 Q CA 1.955 57.745 55.803 -0.022 0.000 0.844 380 Q CB -0.219 28.506 28.738 -0.021 0.000 0.898 380 Q HN 0.425 nan 8.270 nan 0.000 0.426 381 V N -2.138 117.772 119.914 -0.007 0.000 2.626 381 V HA -0.139 3.980 4.120 -0.002 0.000 0.252 381 V C 2.197 178.301 176.094 0.016 0.000 1.067 381 V CA 1.054 63.360 62.300 0.009 0.000 1.081 381 V CB -0.838 30.993 31.823 0.013 0.000 0.686 381 V HN 0.053 nan 8.190 nan 0.000 0.468 382 V N 0.967 120.890 119.914 0.016 0.000 2.270 382 V HA -0.142 3.977 4.120 -0.002 0.000 0.245 382 V C 3.051 179.160 176.094 0.025 0.000 1.043 382 V CA 2.124 64.442 62.300 0.030 0.000 1.014 382 V CB -1.115 30.738 31.823 0.049 0.000 0.645 382 V HN 0.592 nan 8.190 nan 0.000 0.447 383 A N 0.340 123.170 122.820 0.017 0.000 1.873 383 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 383 A C 2.418 180.010 177.584 0.014 0.000 1.193 383 A CA 2.405 54.451 52.037 0.015 0.000 0.629 383 A CB -1.113 17.892 19.000 0.008 0.000 0.826 383 A HN 0.657 nan 8.150 nan 0.000 0.447 384 A N -0.764 122.064 122.820 0.013 0.000 2.148 384 A HA 0.166 4.485 4.320 -0.002 0.000 0.222 384 A C 1.295 178.889 177.584 0.017 0.000 1.161 384 A CA 1.714 53.760 52.037 0.014 0.000 0.662 384 A CB -1.388 17.621 19.000 0.015 0.000 0.799 384 A HN 1.231 nan 8.150 nan 0.000 0.466 385 V N 0.000 119.926 119.914 0.020 0.000 2.409 385 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 385 V CA 0.000 62.312 62.300 0.021 0.000 1.235 385 V CB 0.000 31.838 31.823 0.025 0.000 1.184 385 V HN 0.000 nan 8.190 nan 0.000 0.556