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 2nu6_1_B 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 VVAAVEGK 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 0.000 176.158 176.300 -0.237 0.000 1.140 1 M CA 0.000 55.211 55.300 -0.148 0.000 0.988 1 M CB 0.000 32.527 32.600 -0.122 0.000 1.302 2 N N 4.600 123.095 118.700 -0.341 0.000 2.524 2 N HA 0.682 5.422 4.740 0.000 0.000 0.283 2 N C -1.082 173.966 175.510 -0.769 0.000 1.142 2 N CA -0.194 52.504 53.050 -0.586 0.000 0.984 2 N CB 1.503 39.522 38.487 -0.781 0.000 1.155 2 N HN 0.604 nan 8.380 nan 0.000 0.467 3 L N 0.729 121.577 121.223 -0.624 0.000 2.313 3 L HA 0.388 4.728 4.340 0.000 0.000 0.268 3 L C 0.481 177.091 176.870 -0.434 0.000 1.010 3 L CA -0.944 53.612 54.840 -0.473 0.000 0.814 3 L CB 1.100 42.954 42.059 -0.342 0.000 1.304 3 L HN 0.354 nan 8.230 nan 0.000 0.441 4 H N 0.475 119.428 119.070 -0.195 0.000 2.547 4 H HA 0.034 4.590 4.556 0.000 0.000 0.362 4 H C 0.469 175.662 175.328 -0.226 0.000 1.181 4 H CA -0.042 55.936 56.048 -0.116 0.000 1.376 4 H CB 1.630 31.272 29.762 -0.201 0.000 1.488 4 H HN 0.686 nan 8.280 nan 0.000 0.583 5 E N 2.062 122.308 120.200 0.076 0.000 2.097 5 E HA -0.259 4.091 4.350 0.000 0.000 0.196 5 E C 1.562 178.155 176.600 -0.013 0.000 1.000 5 E CA 1.623 58.030 56.400 0.012 0.000 0.804 5 E CB -0.146 29.601 29.700 0.078 0.000 0.740 5 E HN 0.716 nan 8.360 nan 0.000 0.454 6 Y N 0.170 120.473 120.300 0.005 0.000 2.293 6 Y HA -0.061 4.489 4.550 0.000 0.000 0.291 6 Y C 1.981 177.848 175.900 -0.055 0.000 1.137 6 Y CA 1.241 59.324 58.100 -0.028 0.000 1.202 6 Y CB -0.547 37.901 38.460 -0.020 0.000 0.990 6 Y HN 0.011 nan 8.280 nan 0.000 0.537 7 Q N 0.819 120.241 119.800 -0.630 0.000 2.083 7 Q HA -0.014 4.326 4.340 0.000 0.000 0.198 7 Q C 2.656 178.423 176.000 -0.387 0.000 0.969 7 Q CA 1.145 56.634 55.803 -0.523 0.000 0.838 7 Q CB -0.288 28.099 28.738 -0.585 0.000 0.900 7 Q HN 0.647 nan 8.270 nan 0.000 0.436 8 A N 1.614 124.162 122.820 -0.454 0.000 1.902 8 A HA -0.223 4.097 4.320 0.000 0.000 0.217 8 A C 1.903 178.841 177.584 -1.076 0.000 1.181 8 A CA 1.533 53.120 52.037 -0.750 0.000 0.623 8 A CB -0.289 18.313 19.000 -0.663 0.000 0.818 8 A HN 0.166 nan 8.150 nan 0.000 0.443 9 K N -0.545 119.523 120.400 -0.553 0.000 2.097 9 K HA -0.138 4.182 4.320 0.000 0.000 0.205 9 K C 2.320 178.845 176.600 -0.125 0.000 1.050 9 K CA 1.422 57.556 56.287 -0.255 0.000 0.938 9 K CB -0.180 32.310 32.500 -0.017 0.000 0.718 9 K HN 0.635 nan 8.250 nan 0.000 0.442 10 Q N 0.816 120.548 119.800 -0.113 0.000 2.050 10 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 10 Q C 2.256 178.244 176.000 -0.020 0.000 0.980 10 Q CA 1.241 57.030 55.803 -0.023 0.000 0.840 10 Q CB -0.228 28.512 28.738 0.003 0.000 0.898 10 Q HN 0.270 nan 8.270 nan 0.000 0.424 11 L N -0.089 121.064 121.223 -0.117 0.000 2.013 11 L HA -0.232 4.108 4.340 0.000 0.000 0.212 11 L C 2.285 179.270 176.870 0.192 0.000 1.073 11 L CA 1.164 55.994 54.840 -0.016 0.000 0.753 11 L CB -0.317 41.630 42.059 -0.187 0.000 0.890 11 L HN 0.188 nan 8.230 nan 0.000 0.432 12 F N -0.276 119.703 119.950 0.050 0.000 2.095 12 F HA -0.251 4.276 4.527 0.000 0.000 0.298 12 F C 2.574 178.430 175.800 0.092 0.000 1.104 12 F CA 0.849 58.878 58.000 0.049 0.000 1.232 12 F CB -1.619 37.381 39.000 -0.001 0.000 0.987 12 F HN 0.100 nan 8.300 nan 0.000 0.475 13 A N 0.625 123.598 122.820 0.255 0.000 1.849 13 A HA -0.266 4.054 4.320 0.000 0.000 0.217 13 A C 2.356 180.021 177.584 0.136 0.000 1.202 13 A CA 2.167 54.295 52.037 0.150 0.000 0.629 13 A CB -1.024 18.030 19.000 0.091 0.000 0.834 13 A HN 0.342 nan 8.150 nan 0.000 0.447 14 R N -2.196 118.383 120.500 0.130 0.000 2.204 14 R HA -0.203 4.137 4.340 0.000 0.000 0.253 14 R C 0.862 177.133 176.300 -0.048 0.000 1.172 14 R CA 1.772 57.898 56.100 0.044 0.000 0.994 14 R CB -0.409 29.923 30.300 0.052 0.000 0.874 14 R HN 0.692 nan 8.270 nan 0.000 0.462 15 Y N -0.572 119.758 120.300 0.049 0.000 2.571 15 Y HA 0.245 4.795 4.550 0.000 0.000 0.275 15 Y C 1.262 177.171 175.900 0.014 0.000 1.179 15 Y CA 0.157 58.276 58.100 0.031 0.000 1.242 15 Y CB 0.804 39.290 38.460 0.044 0.000 1.126 15 Y HN 0.204 nan 8.280 nan 0.000 0.524 16 G N 0.927 109.794 108.800 0.113 0.000 2.198 16 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 16 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 16 G C -0.108 174.826 174.900 0.057 0.000 1.025 16 G CA 0.090 45.229 45.100 0.064 0.000 0.769 16 G HN 0.295 nan 8.290 nan 0.000 0.507 17 L N 0.844 122.116 121.223 0.083 0.000 2.343 17 L HA 0.513 4.853 4.340 0.000 0.000 0.275 17 L C -1.525 175.360 176.870 0.026 0.000 1.056 17 L CA -2.177 52.666 54.840 0.005 0.000 0.804 17 L CB 1.466 43.476 42.059 -0.081 0.000 1.203 17 L HN -0.002 nan 8.230 nan 0.000 0.440 18 P HA 0.374 nan 4.420 nan 0.000 0.287 18 P C -1.263 176.049 177.300 0.020 0.000 1.281 18 P CA -0.176 62.927 63.100 0.006 0.000 0.781 18 P CB 1.783 33.477 31.700 -0.012 0.000 0.903 19 A N 4.882 127.733 122.820 0.052 0.000 2.556 19 A HA 0.780 5.100 4.320 0.000 0.000 0.294 19 A C -2.798 174.807 177.584 0.034 0.000 1.091 19 A CA -1.791 50.289 52.037 0.070 0.000 0.704 19 A CB 0.383 19.471 19.000 0.147 0.000 1.300 19 A HN 0.298 nan 8.150 nan 0.000 0.406 20 P HA 0.251 nan 4.420 nan 0.000 0.270 20 P C -0.527 176.752 177.300 -0.034 0.000 1.227 20 P CA -0.231 62.870 63.100 0.001 0.000 0.788 20 P CB 0.335 32.039 31.700 0.005 0.000 0.926 21 V N 1.165 121.051 119.914 -0.047 0.000 2.488 21 V HA 0.600 4.720 4.120 0.000 0.000 0.277 21 V C 0.914 176.878 176.094 -0.216 0.000 1.046 21 V CA 0.741 62.969 62.300 -0.120 0.000 0.986 21 V CB 0.244 32.042 31.823 -0.043 0.000 0.989 21 V HN 0.878 nan 8.190 nan 0.000 0.475 22 G N 3.787 112.296 108.800 -0.486 0.000 2.601 22 G HA2 0.632 4.592 3.960 0.000 0.000 0.291 22 G HA3 0.632 4.592 3.960 0.000 0.000 0.291 22 G C -2.246 172.122 174.900 -0.886 0.000 1.456 22 G CA -0.513 44.276 45.100 -0.517 0.000 0.804 22 G HN 0.365 nan 8.290 nan 0.000 0.499 23 Y N -0.406 119.893 120.300 -0.001 0.000 2.457 23 Y HA 0.675 5.225 4.550 0.000 0.000 0.343 23 Y C 0.414 176.254 175.900 -0.100 0.000 0.994 23 Y CA -0.886 57.190 58.100 -0.040 0.000 1.031 23 Y CB 2.522 40.955 38.460 -0.045 0.000 1.246 23 Y HN 0.849 nan 8.280 nan 0.000 0.449 24 A N 2.244 125.031 122.820 -0.055 0.000 2.302 24 A HA 0.594 4.915 4.320 0.000 0.000 0.295 24 A C -0.686 176.775 177.584 -0.205 0.000 1.235 24 A CA -0.335 51.515 52.037 -0.311 0.000 0.876 24 A CB -0.601 17.856 19.000 -0.905 0.000 1.133 24 A HN 0.814 nan 8.150 nan 0.000 0.533 25 C N 1.821 121.037 119.300 -0.141 0.000 2.411 25 C HA 0.652 5.112 4.460 0.000 0.000 0.330 25 C C 1.745 176.674 174.990 -0.103 0.000 1.224 25 C CA 0.179 59.141 59.018 -0.094 0.000 1.770 25 C CB 1.285 28.999 27.740 -0.043 0.000 2.297 25 C HN 0.917 nan 8.230 nan 0.000 0.507 26 T N -2.378 112.125 114.554 -0.085 0.000 3.054 26 T HA 0.213 4.563 4.350 0.000 0.000 0.255 26 T C 0.359 175.033 174.700 -0.045 0.000 1.035 26 T CA 0.212 62.270 62.100 -0.070 0.000 0.941 26 T CB -0.188 68.640 68.868 -0.066 0.000 1.026 26 T HN 0.845 nan 8.240 nan 0.000 0.533 27 T N -1.712 112.819 114.554 -0.039 0.000 2.900 27 T HA 0.546 4.896 4.350 0.000 0.000 0.303 27 T C -2.693 171.993 174.700 -0.024 0.000 1.142 27 T CA -1.700 60.382 62.100 -0.030 0.000 1.007 27 T CB 2.079 70.927 68.868 -0.033 0.000 1.156 27 T HN -0.354 nan 8.240 nan 0.000 0.490 28 P HA -0.062 nan 4.420 nan 0.000 0.216 28 P C 1.610 178.895 177.300 -0.026 0.000 1.150 28 P CA 0.805 63.898 63.100 -0.010 0.000 0.837 28 P CB 0.137 31.830 31.700 -0.012 0.000 0.786 29 R N 0.359 120.838 120.500 -0.034 0.000 2.081 29 R HA -0.165 4.175 4.340 0.000 0.000 0.235 29 R C 2.041 178.306 176.300 -0.058 0.000 1.131 29 R CA 1.657 57.730 56.100 -0.044 0.000 0.960 29 R CB -0.411 29.865 30.300 -0.041 0.000 0.856 29 R HN 0.177 nan 8.270 nan 0.000 0.436 30 E N -0.277 119.890 120.200 -0.056 0.000 2.072 30 E HA -0.154 4.196 4.350 0.000 0.000 0.191 30 E C 1.953 178.509 176.600 -0.073 0.000 0.985 30 E CA 1.057 57.415 56.400 -0.070 0.000 0.801 30 E CB -0.079 29.582 29.700 -0.065 0.000 0.750 30 E HN 0.483 nan 8.360 nan 0.000 0.452 31 A N 2.052 124.841 122.820 -0.052 0.000 1.877 31 A HA -0.265 4.055 4.320 0.000 0.000 0.216 31 A C 2.079 179.603 177.584 -0.100 0.000 1.186 31 A CA 1.890 53.900 52.037 -0.044 0.000 0.620 31 A CB -0.634 18.369 19.000 0.006 0.000 0.822 31 A HN 0.418 nan 8.150 nan 0.000 0.443 32 E N -0.252 119.886 120.200 -0.103 0.000 2.208 32 E HA -0.177 4.173 4.350 0.000 0.000 0.193 32 E C 1.537 178.026 176.600 -0.186 0.000 0.988 32 E CA 1.228 57.532 56.400 -0.159 0.000 0.828 32 E CB -0.335 29.300 29.700 -0.109 0.000 0.763 32 E HN 0.735 nan 8.360 nan 0.000 0.478 33 E N 0.612 120.729 120.200 -0.139 0.000 2.285 33 E HA -0.010 4.340 4.350 0.000 0.000 0.194 33 E C 1.979 178.486 176.600 -0.155 0.000 0.997 33 E CA 0.618 56.937 56.400 -0.135 0.000 0.845 33 E CB 0.065 29.699 29.700 -0.110 0.000 0.782 33 E HN 0.424 nan 8.360 nan 0.000 0.491 34 A N 1.346 124.075 122.820 -0.152 0.000 2.015 34 A HA -0.046 4.274 4.320 0.000 0.000 0.219 34 A C 2.325 179.838 177.584 -0.119 0.000 1.163 34 A CA 1.265 53.238 52.037 -0.106 0.000 0.646 34 A CB -0.396 18.614 19.000 0.017 0.000 0.806 34 A HN 0.285 nan 8.150 nan 0.000 0.448 35 A N -0.298 122.315 122.820 -0.345 0.000 1.873 35 A HA -0.166 4.154 4.320 0.000 0.000 0.218 35 A C 2.445 179.920 177.584 -0.182 0.000 1.193 35 A CA 2.269 53.880 52.037 -0.709 0.000 0.629 35 A CB -1.042 17.208 19.000 -1.251 0.000 0.826 35 A HN 0.441 nan 8.150 nan 0.000 0.447 36 S N -0.846 114.791 115.700 -0.105 0.000 2.423 36 S HA -0.090 4.380 4.470 0.000 0.000 0.231 36 S C 2.055 176.695 174.600 0.067 0.000 1.014 36 S CA 1.277 59.500 58.200 0.038 0.000 0.965 36 S CB -0.165 63.035 63.200 0.001 0.000 0.785 36 S HN 0.461 nan 8.310 nan 0.000 0.495 37 K N 1.686 122.101 120.400 0.025 0.000 2.148 37 K HA 0.126 4.446 4.320 0.000 0.000 0.204 37 K C 1.659 178.374 176.600 0.192 0.000 1.050 37 K CA 0.960 57.273 56.287 0.043 0.000 0.942 37 K CB -0.448 31.978 32.500 -0.122 0.000 0.724 37 K HN 0.401 nan 8.250 nan 0.000 0.446 38 I N -0.782 119.943 120.570 0.258 0.000 2.333 38 I HA -0.055 4.115 4.170 0.000 0.000 0.246 38 I C 1.429 177.711 176.117 0.276 0.000 1.106 38 I CA 0.836 62.326 61.300 0.316 0.000 1.411 38 I CB -0.071 38.166 38.000 0.395 0.000 1.082 38 I HN 0.326 nan 8.210 nan 0.000 0.420 39 G N 0.004 109.003 108.800 0.332 0.000 2.255 39 G HA2 0.114 4.074 3.960 0.000 0.000 0.216 39 G HA3 0.114 4.074 3.960 0.000 0.000 0.216 39 G C -0.742 174.345 174.900 0.311 0.000 1.307 39 G CA -0.396 44.853 45.100 0.250 0.000 1.162 39 G HN 0.426 nan 8.290 nan 0.000 0.494 40 A N 0.309 123.192 122.820 0.105 0.000 2.511 40 A HA 0.637 4.957 4.320 0.000 0.000 0.242 40 A C 1.395 178.743 177.584 -0.392 0.000 1.069 40 A CA 1.503 53.514 52.037 -0.043 0.000 0.763 40 A CB -0.093 18.866 19.000 -0.069 0.000 1.001 40 A HN 2.345 nan 8.150 nan 0.000 0.498 41 G N 1.828 110.124 108.800 -0.840 0.000 2.583 41 G HA2 0.460 4.420 3.960 0.000 0.000 0.275 41 G HA3 0.460 4.420 3.960 0.000 0.000 0.275 41 G C -1.901 172.522 174.900 -0.796 0.000 1.342 41 G CA -0.590 43.468 45.100 -1.735 0.000 1.030 41 G HN 0.700 nan 8.290 nan 0.000 0.520 42 P HA 0.287 nan 4.420 nan 0.000 0.279 42 P C -0.756 176.115 177.300 -0.714 0.000 1.276 42 P CA -0.325 62.321 63.100 -0.757 0.000 0.801 42 P CB 1.133 32.653 31.700 -0.301 0.000 1.127 43 W N -1.208 120.080 121.300 -0.021 0.000 2.781 43 W HA 0.418 5.078 4.660 0.000 0.000 0.345 43 W C -1.062 175.420 176.519 -0.060 0.000 1.085 43 W CA -0.757 56.571 57.345 -0.028 0.000 1.198 43 W CB 1.915 31.367 29.460 -0.013 0.000 1.423 43 W HN -0.067 nan 8.180 nan 0.000 0.532 44 V N 2.935 122.944 119.914 0.157 0.000 2.394 44 V HA 0.307 4.427 4.120 0.000 0.000 0.282 44 V C 0.055 176.140 176.094 -0.014 0.000 1.031 44 V CA -0.866 61.449 62.300 0.026 0.000 0.881 44 V CB 0.941 32.769 31.823 0.008 0.000 0.982 44 V HN 0.328 nan 8.190 nan 0.000 0.451 45 V N 2.665 122.476 119.914 -0.171 0.000 2.384 45 V HA 0.730 4.850 4.120 0.000 0.000 0.287 45 V C -0.541 175.396 176.094 -0.262 0.000 1.020 45 V CA -0.811 61.345 62.300 -0.241 0.000 0.850 45 V CB 1.261 32.798 31.823 -0.477 0.000 0.987 45 V HN 0.899 nan 8.190 nan 0.000 0.436 46 K N 4.129 124.525 120.400 -0.007 0.000 2.471 46 K HA 0.599 4.919 4.320 0.000 0.000 0.252 46 K C -0.913 175.754 176.600 0.112 0.000 0.938 46 K CA -0.466 55.852 56.287 0.052 0.000 0.796 46 K CB 1.958 34.467 32.500 0.016 0.000 1.161 46 K HN 0.747 nan 8.250 nan 0.000 0.425 47 C N 2.505 121.849 119.300 0.074 0.000 2.657 47 C HA 0.041 4.501 4.460 0.000 0.000 0.420 47 C C 0.388 175.351 174.990 -0.046 0.000 1.323 47 C CA -0.364 58.609 59.018 -0.076 0.000 1.894 47 C CB -0.351 27.176 27.740 -0.355 0.000 2.681 47 C HN 0.596 nan 8.230 nan 0.000 0.613 48 Q N 2.293 122.060 119.800 -0.055 0.000 2.431 48 Q HA 0.523 4.863 4.340 0.000 0.000 0.249 48 Q C -0.347 175.659 176.000 0.010 0.000 1.025 48 Q CA -0.030 55.762 55.803 -0.018 0.000 0.835 48 Q CB 1.204 29.869 28.738 -0.122 0.000 1.207 48 Q HN 0.730 nan 8.270 nan 0.000 0.490 49 V N -1.256 118.743 119.914 0.142 0.000 2.962 49 V HA 0.412 4.532 4.120 0.000 0.000 0.313 49 V C 0.801 177.021 176.094 0.210 0.000 1.099 49 V CA -0.797 61.592 62.300 0.147 0.000 0.971 49 V CB 1.792 33.617 31.823 0.004 0.000 1.028 49 V HN 0.776 nan 8.190 nan 0.000 0.430 50 H N 1.685 120.770 119.070 0.025 0.000 2.423 50 H HA 0.210 4.766 4.556 0.000 0.000 0.297 50 H C 1.561 176.846 175.328 -0.071 0.000 1.075 50 H CA 0.891 56.886 56.048 -0.087 0.000 1.342 50 H CB 0.331 29.999 29.762 -0.157 0.000 1.395 50 H HN 0.937 nan 8.280 nan 0.000 0.530 51 A N 1.058 123.912 122.820 0.056 0.000 2.386 51 A HA 0.402 4.722 4.320 0.000 0.000 0.246 51 A C 0.987 178.519 177.584 -0.086 0.000 1.089 51 A CA 0.298 52.311 52.037 -0.040 0.000 0.790 51 A CB 0.083 19.036 19.000 -0.078 0.000 1.042 51 A HN 0.380 nan 8.150 nan 0.000 0.497 52 G N -1.889 106.812 108.800 -0.165 0.000 2.613 52 G HA2 0.566 4.526 3.960 0.000 0.000 0.303 52 G HA3 0.566 4.526 3.960 0.000 0.000 0.303 52 G C 0.868 175.544 174.900 -0.373 0.000 1.312 52 G CA -0.169 44.821 45.100 -0.183 0.000 1.036 52 G HN 2.236 nan 8.290 nan 0.000 0.513 53 G N -1.115 107.514 108.800 -0.285 0.000 2.147 53 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 53 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 53 G C 1.202 176.012 174.900 -0.151 0.000 1.005 53 G CA 0.805 45.734 45.100 -0.285 0.000 0.713 53 G HN 0.719 nan 8.290 nan 0.000 0.515 54 R N -0.056 120.373 120.500 -0.117 0.000 2.092 54 R HA 0.040 4.380 4.340 0.000 0.000 0.231 54 R C 2.971 179.241 176.300 -0.050 0.000 1.119 54 R CA 1.447 57.484 56.100 -0.104 0.000 0.970 54 R CB -0.397 29.844 30.300 -0.098 0.000 0.864 54 R HN 0.439 nan 8.270 nan 0.000 0.440 55 G N 1.635 110.430 108.800 -0.009 0.000 2.511 55 G HA2 -0.285 3.675 3.960 0.000 0.000 0.216 55 G HA3 -0.285 3.675 3.960 0.000 0.000 0.216 55 G C 1.127 176.060 174.900 0.056 0.000 1.218 55 G CA 0.595 45.712 45.100 0.029 0.000 0.788 55 G HN 0.229 nan 8.290 nan 0.000 0.560 56 K N 0.768 121.215 120.400 0.079 0.000 2.520 56 K HA 0.091 4.411 4.320 0.000 0.000 0.197 56 K C 1.980 178.640 176.600 0.101 0.000 1.043 56 K CA 0.584 56.934 56.287 0.105 0.000 0.944 56 K CB -0.025 32.571 32.500 0.159 0.000 0.770 56 K HN 0.314 nan 8.250 nan 0.000 0.480 57 A N -0.233 122.630 122.820 0.071 0.000 2.465 57 A HA 0.339 4.660 4.320 0.000 0.000 0.255 57 A C 1.157 178.822 177.584 0.135 0.000 1.274 57 A CA 0.382 52.470 52.037 0.086 0.000 0.920 57 A CB 0.159 19.177 19.000 0.030 0.000 1.033 57 A HN 0.303 nan 8.150 nan 0.000 0.516 58 G N -1.407 107.477 108.800 0.141 0.000 2.159 58 G HA2 -0.192 3.768 3.960 0.000 0.000 0.256 58 G HA3 -0.192 3.768 3.960 0.000 0.000 0.256 58 G C 1.097 176.154 174.900 0.261 0.000 0.977 58 G CA 0.364 45.614 45.100 0.250 0.000 0.652 58 G HN 1.361 nan 8.290 nan 0.000 0.531 59 G N -0.935 107.839 108.800 -0.044 0.000 3.026 59 G HA2 0.444 4.404 3.960 0.000 0.000 0.208 59 G HA3 0.444 4.404 3.960 0.000 0.000 0.208 59 G C 0.188 175.126 174.900 0.063 0.000 1.169 59 G CA 0.891 45.826 45.100 -0.276 0.000 0.788 59 G HN 1.093 nan 8.290 nan 0.000 0.533 60 V N 0.345 120.302 119.914 0.072 0.000 2.569 60 V HA 0.511 4.631 4.120 0.000 0.000 0.301 60 V C -0.700 175.358 176.094 -0.060 0.000 1.044 60 V CA -0.921 61.364 62.300 -0.025 0.000 0.874 60 V CB 2.069 33.881 31.823 -0.018 0.000 1.002 60 V HN 0.111 nan 8.190 nan 0.000 0.424 61 K N 3.083 123.341 120.400 -0.237 0.000 2.527 61 K HA 0.690 5.010 4.320 0.000 0.000 0.260 61 K C -1.686 174.808 176.600 -0.176 0.000 0.937 61 K CA -0.857 55.319 56.287 -0.184 0.000 0.826 61 K CB 3.177 35.559 32.500 -0.195 0.000 1.359 61 K HN 0.335 nan 8.250 nan 0.000 0.434 62 V N 2.973 122.843 119.914 -0.073 0.000 2.311 62 V HA 0.221 4.341 4.120 0.000 0.000 0.275 62 V C 0.050 176.143 176.094 -0.002 0.000 1.022 62 V CA -0.720 61.559 62.300 -0.035 0.000 0.830 62 V CB 0.998 32.806 31.823 -0.025 0.000 1.012 62 V HN 0.564 nan 8.190 nan 0.000 0.452 63 V N 2.691 122.634 119.914 0.048 0.000 3.093 63 V HA 0.724 4.844 4.120 0.000 0.000 0.320 63 V C 0.301 176.506 176.094 0.185 0.000 1.093 63 V CA -0.643 61.725 62.300 0.114 0.000 1.016 63 V CB 2.126 34.026 31.823 0.129 0.000 1.096 63 V HN 0.805 nan 8.190 nan 0.000 0.452 64 N N -0.194 118.617 118.700 0.184 0.000 2.241 64 N HA 0.254 4.994 4.740 0.000 0.000 0.238 64 N C -0.211 175.517 175.510 0.363 0.000 1.244 64 N CA 0.269 53.391 53.050 0.119 0.000 0.880 64 N CB 0.430 38.898 38.487 -0.032 0.000 1.179 64 N HN 1.002 nan 8.380 nan 0.000 0.513 65 S N -1.174 114.834 115.700 0.512 0.000 2.536 65 S HA 0.428 4.898 4.470 0.000 0.000 0.271 65 S C 0.390 175.114 174.600 0.206 0.000 1.134 65 S CA -0.854 57.581 58.200 0.392 0.000 0.897 65 S CB 2.364 65.677 63.200 0.188 0.000 1.094 65 S HN 0.017 nan 8.310 nan 0.000 0.473 66 K N 1.219 121.626 120.400 0.013 0.000 2.074 66 K HA -0.166 4.154 4.320 0.000 0.000 0.209 66 K C 1.311 177.877 176.600 -0.057 0.000 1.048 66 K CA 2.052 58.231 56.287 -0.180 0.000 0.926 66 K CB -0.302 32.103 32.500 -0.158 0.000 0.713 66 K HN 0.654 nan 8.250 nan 0.000 0.444 67 E N 1.047 121.251 120.200 0.008 0.000 2.219 67 E HA -0.189 4.161 4.350 0.000 0.000 0.198 67 E C 1.464 178.092 176.600 0.047 0.000 0.998 67 E CA 1.310 57.724 56.400 0.024 0.000 0.818 67 E CB -0.157 29.565 29.700 0.036 0.000 0.741 67 E HN 0.272 nan 8.360 nan 0.000 0.477 68 D N -0.340 120.104 120.400 0.074 0.000 2.137 68 D HA 0.007 4.647 4.640 0.000 0.000 0.202 68 D C 1.990 178.367 176.300 0.130 0.000 0.970 68 D CA 0.474 54.539 54.000 0.109 0.000 0.837 68 D CB -0.062 40.818 40.800 0.133 0.000 0.981 68 D HN 0.172 nan 8.370 nan 0.000 0.475 69 I N 0.935 121.548 120.570 0.071 0.000 2.127 69 I HA -0.311 3.859 4.170 0.000 0.000 0.241 69 I C 2.634 178.824 176.117 0.122 0.000 1.075 69 I CA 1.093 62.431 61.300 0.064 0.000 1.334 69 I CB -0.248 37.692 38.000 -0.101 0.000 1.040 69 I HN -0.044 nan 8.210 nan 0.000 0.405 70 R N 1.489 122.018 120.500 0.048 0.000 2.094 70 R HA -0.229 4.111 4.340 0.000 0.000 0.239 70 R C 2.363 178.704 176.300 0.068 0.000 1.137 70 R CA 2.157 58.281 56.100 0.040 0.000 0.943 70 R CB -0.513 29.789 30.300 0.005 0.000 0.850 70 R HN 0.352 nan 8.270 nan 0.000 0.433 71 A N 0.091 122.960 122.820 0.081 0.000 1.908 71 A HA -0.199 4.121 4.320 0.000 0.000 0.218 71 A C 2.126 179.767 177.584 0.095 0.000 1.181 71 A CA 1.571 53.648 52.037 0.066 0.000 0.627 71 A CB -0.943 18.102 19.000 0.074 0.000 0.818 71 A HN 0.570 nan 8.150 nan 0.000 0.445 72 F N 0.876 120.858 119.950 0.053 0.000 2.051 72 F HA -0.079 4.448 4.527 0.000 0.000 0.296 72 F C 2.607 178.506 175.800 0.164 0.000 1.122 72 F CA 1.424 59.506 58.000 0.136 0.000 1.201 72 F CB -0.647 38.457 39.000 0.174 0.000 0.978 72 F HN 0.252 nan 8.300 nan 0.000 0.472 73 A N -0.225 122.715 122.820 0.200 0.000 1.917 73 A HA -0.278 4.042 4.320 0.000 0.000 0.219 73 A C 2.149 179.717 177.584 -0.026 0.000 1.182 73 A CA 2.117 54.201 52.037 0.078 0.000 0.633 73 A CB -1.066 17.990 19.000 0.094 0.000 0.819 73 A HN 0.587 nan 8.150 nan 0.000 0.448 74 E N -0.849 119.328 120.200 -0.038 0.000 2.110 74 E HA -0.209 4.141 4.350 0.000 0.000 0.193 74 E C 1.997 178.503 176.600 -0.157 0.000 0.988 74 E CA 1.165 57.520 56.400 -0.076 0.000 0.804 74 E CB -0.134 29.532 29.700 -0.058 0.000 0.745 74 E HN 0.700 nan 8.360 nan 0.000 0.458 75 N N -0.612 117.931 118.700 -0.263 0.000 2.188 75 N HA -0.147 4.593 4.740 0.000 0.000 0.184 75 N C 1.101 176.235 175.510 -0.626 0.000 1.018 75 N CA 1.335 54.085 53.050 -0.500 0.000 0.858 75 N CB -0.035 38.038 38.487 -0.691 0.000 0.989 75 N HN 0.201 nan 8.380 nan 0.000 0.426 76 W N 0.171 121.276 121.300 -0.325 0.000 2.640 76 W HA 0.369 5.029 4.660 0.000 0.000 0.271 76 W C 0.101 176.510 176.519 -0.183 0.000 1.218 76 W CA -0.715 56.453 57.345 -0.295 0.000 1.382 76 W CB -0.105 29.065 29.460 -0.482 0.000 1.067 76 W HN -0.145 nan 8.180 nan 0.000 0.590 77 L N 1.801 123.061 121.223 0.062 0.000 2.601 77 L HA 0.052 4.392 4.340 0.000 0.000 0.277 77 L C 1.518 178.396 176.870 0.014 0.000 1.219 77 L CA 1.409 56.265 54.840 0.027 0.000 0.915 77 L CB -0.253 41.804 42.059 -0.002 0.000 1.160 77 L HN 0.532 nan 8.230 nan 0.000 0.494 78 G N 2.328 111.141 108.800 0.021 0.000 2.225 78 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 78 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 78 G C 0.356 175.272 174.900 0.027 0.000 0.988 78 G CA 0.421 45.529 45.100 0.013 0.000 0.625 78 G HN 0.589 nan 8.290 nan 0.000 0.527 79 K N 0.526 120.962 120.400 0.059 0.000 2.090 79 K HA 0.655 4.975 4.320 0.000 0.000 0.249 79 K C 0.252 176.940 176.600 0.147 0.000 0.995 79 K CA -0.910 55.426 56.287 0.082 0.000 0.914 79 K CB 0.566 33.097 32.500 0.052 0.000 1.057 79 K HN 0.237 nan 8.250 nan 0.000 0.462 80 R N 1.917 122.504 120.500 0.147 0.000 2.393 80 R HA 0.304 4.644 4.340 0.000 0.000 0.310 80 R C -0.870 175.552 176.300 0.203 0.000 0.968 80 R CA -0.996 55.182 56.100 0.130 0.000 0.867 80 R CB 1.048 31.396 30.300 0.080 0.000 1.124 80 R HN 0.353 nan 8.270 nan 0.000 0.450 81 L N 3.406 124.691 121.223 0.103 0.000 2.292 81 L HA 0.345 4.685 4.340 0.000 0.000 0.284 81 L C -0.925 175.956 176.870 0.018 0.000 1.065 81 L CA -0.339 54.513 54.840 0.020 0.000 0.806 81 L CB 1.738 43.644 42.059 -0.255 0.000 1.175 81 L HN 0.315 nan 8.230 nan 0.000 0.431 82 V N 4.722 124.668 119.914 0.053 0.000 2.384 82 V HA 0.661 4.781 4.120 0.000 0.000 0.287 82 V C 0.322 176.424 176.094 0.013 0.000 1.020 82 V CA -0.076 62.247 62.300 0.038 0.000 0.850 82 V CB 1.453 33.318 31.823 0.070 0.000 0.987 82 V HN 0.987 nan 8.190 nan 0.000 0.436 83 T N 1.103 115.640 114.554 -0.028 0.000 2.883 83 T HA 0.439 4.790 4.350 0.000 0.000 0.284 83 T C 0.732 175.414 174.700 -0.029 0.000 1.041 83 T CA -0.312 61.745 62.100 -0.071 0.000 1.007 83 T CB 1.281 70.022 68.868 -0.211 0.000 1.220 83 T HN 0.594 nan 8.240 nan 0.000 0.552 84 Y N -0.511 119.802 120.300 0.022 0.000 2.616 84 Y HA 0.293 4.843 4.550 0.000 0.000 0.296 84 Y C 1.871 177.780 175.900 0.016 0.000 1.154 84 Y CA 0.414 58.525 58.100 0.020 0.000 1.325 84 Y CB -0.695 37.776 38.460 0.018 0.000 1.007 84 Y HN 0.593 nan 8.280 nan 0.000 0.542 85 Q N 1.033 120.698 119.800 -0.226 0.000 2.282 85 Q HA 0.158 4.498 4.340 0.000 0.000 0.206 85 Q C 0.198 176.169 176.000 -0.047 0.000 0.878 85 Q CA 0.423 56.158 55.803 -0.113 0.000 0.944 85 Q CB 0.566 29.140 28.738 -0.273 0.000 1.100 85 Q HN 0.593 nan 8.270 nan 0.000 0.509 86 T N -2.146 112.389 114.554 -0.031 0.000 2.940 86 T HA 0.352 4.702 4.350 0.000 0.000 0.288 86 T C -0.138 174.575 174.700 0.021 0.000 1.045 86 T CA -0.981 61.115 62.100 -0.006 0.000 1.018 86 T CB 1.701 70.562 68.868 -0.012 0.000 1.151 86 T HN 0.029 nan 8.240 nan 0.000 0.529 87 D N 0.177 120.592 120.400 0.025 0.000 2.414 87 D HA 0.418 5.058 4.640 0.000 0.000 0.259 87 D C 1.569 177.892 176.300 0.037 0.000 1.269 87 D CA -0.262 53.757 54.000 0.033 0.000 1.028 87 D CB 0.006 40.825 40.800 0.032 0.000 1.093 87 D HN 0.676 nan 8.370 nan 0.000 0.545 88 A N -0.293 122.552 122.820 0.040 0.000 2.125 88 A HA -0.191 4.129 4.320 0.000 0.000 0.219 88 A C 1.838 179.448 177.584 0.043 0.000 1.156 88 A CA 1.346 53.409 52.037 0.043 0.000 0.671 88 A CB -1.037 17.987 19.000 0.041 0.000 0.794 88 A HN 0.586 nan 8.150 nan 0.000 0.459 89 N N -0.735 117.989 118.700 0.040 0.000 2.494 89 N HA 0.236 4.976 4.740 0.000 0.000 0.182 89 N C 0.964 176.499 175.510 0.042 0.000 1.076 89 N CA 1.155 54.230 53.050 0.041 0.000 0.908 89 N CB -0.042 38.468 38.487 0.040 0.000 0.967 89 N HN 0.664 nan 8.380 nan 0.000 0.449 90 G N -0.066 108.756 108.800 0.037 0.000 2.804 90 G HA2 -0.268 3.692 3.960 0.000 0.000 0.230 90 G HA3 -0.268 3.692 3.960 0.000 0.000 0.230 90 G C -0.869 174.044 174.900 0.021 0.000 1.386 90 G CA -0.461 44.658 45.100 0.031 0.000 0.875 90 G HN 0.358 nan 8.290 nan 0.000 0.557 91 Q N 0.693 120.499 119.800 0.010 0.000 2.365 91 Q HA 0.513 4.853 4.340 0.000 0.000 0.269 91 Q C -2.295 173.708 176.000 0.006 0.000 1.061 91 Q CA -1.828 53.975 55.803 -0.001 0.000 0.816 91 Q CB 3.037 31.762 28.738 -0.020 0.000 1.325 91 Q HN 0.569 nan 8.270 nan 0.000 0.446 92 P HA -0.029 nan 4.420 nan 0.000 0.268 92 P C -0.659 176.643 177.300 0.003 0.000 1.204 92 P CA 0.047 63.158 63.100 0.017 0.000 0.768 92 P CB 0.702 32.410 31.700 0.014 0.000 0.842 93 V N 4.880 124.804 119.914 0.016 0.000 2.334 93 V HA 0.160 4.280 4.120 0.000 0.000 0.267 93 V C 1.264 177.348 176.094 -0.016 0.000 1.040 93 V CA -0.062 62.230 62.300 -0.014 0.000 0.866 93 V CB 0.080 31.908 31.823 0.009 0.000 1.019 93 V HN 0.548 nan 8.190 nan 0.000 0.468 94 N N 3.243 121.911 118.700 -0.053 0.000 2.250 94 N HA 0.137 4.877 4.740 0.000 0.000 0.190 94 N C 0.227 175.683 175.510 -0.090 0.000 1.116 94 N CA 0.080 53.099 53.050 -0.051 0.000 0.881 94 N CB 1.283 39.749 38.487 -0.035 0.000 1.006 94 N HN 0.600 nan 8.380 nan 0.000 0.491 95 Q N 0.181 119.899 119.800 -0.137 0.000 2.389 95 Q HA 0.515 4.856 4.340 0.000 0.000 0.277 95 Q C -1.162 174.768 176.000 -0.118 0.000 1.082 95 Q CA -0.372 55.320 55.803 -0.184 0.000 0.810 95 Q CB 2.806 31.326 28.738 -0.363 0.000 1.374 95 Q HN -0.037 nan 8.270 nan 0.000 0.422 96 I N 2.522 123.048 120.570 -0.074 0.000 2.406 96 I HA 0.308 4.478 4.170 0.000 0.000 0.290 96 I C -1.009 175.102 176.117 -0.009 0.000 0.999 96 I CA -0.853 60.467 61.300 0.034 0.000 1.124 96 I CB 1.387 39.471 38.000 0.140 0.000 1.289 96 I HN 0.536 nan 8.210 nan 0.000 0.441 97 L N 8.430 129.662 121.223 0.015 0.000 2.265 97 L HA 0.446 4.786 4.340 0.000 0.000 0.288 97 L C -0.584 176.301 176.870 0.025 0.000 1.058 97 L CA -0.084 54.756 54.840 0.000 0.000 0.809 97 L CB 1.234 43.314 42.059 0.034 0.000 1.179 97 L HN 0.296 nan 8.230 nan 0.000 0.429 98 V N 6.253 126.182 119.914 0.026 0.000 2.334 98 V HA 0.478 4.598 4.120 0.000 0.000 0.281 98 V C -0.067 176.053 176.094 0.043 0.000 1.016 98 V CA -0.537 61.789 62.300 0.044 0.000 0.832 98 V CB 0.896 32.743 31.823 0.039 0.000 0.999 98 V HN 0.895 nan 8.190 nan 0.000 0.439 99 E N 4.023 124.260 120.200 0.061 0.000 2.378 99 E HA 0.864 5.214 4.350 0.000 0.000 0.265 99 E C -0.382 176.297 176.600 0.132 0.000 0.932 99 E CA -1.136 55.293 56.400 0.049 0.000 0.795 99 E CB 2.126 31.828 29.700 0.003 0.000 1.296 99 E HN 0.574 nan 8.360 nan 0.000 0.438 100 A N 0.868 123.748 122.820 0.100 0.000 2.483 100 A HA 0.460 4.780 4.320 0.000 0.000 0.238 100 A C 0.361 177.962 177.584 0.029 0.000 1.070 100 A CA 0.228 52.320 52.037 0.091 0.000 0.770 100 A CB -0.012 19.020 19.000 0.052 0.000 1.008 100 A HN 0.712 nan 8.150 nan 0.000 0.497 101 A N 1.910 124.713 122.820 -0.028 0.000 2.407 101 A HA 0.543 4.863 4.320 0.000 0.000 0.248 101 A C 0.564 178.129 177.584 -0.033 0.000 1.082 101 A CA 0.296 52.306 52.037 -0.046 0.000 0.785 101 A CB -0.097 18.839 19.000 -0.106 0.000 1.020 101 A HN 0.861 nan 8.150 nan 0.000 0.489 102 T N 1.646 116.187 114.554 -0.021 0.000 2.856 102 T HA 0.350 4.700 4.350 0.000 0.000 0.283 102 T C -0.900 173.790 174.700 -0.015 0.000 1.008 102 T CA -0.430 61.662 62.100 -0.013 0.000 0.997 102 T CB 1.057 69.925 68.868 -0.001 0.000 0.992 102 T HN 0.577 nan 8.240 nan 0.000 0.454 103 D N 3.126 123.518 120.400 -0.014 0.000 2.453 103 D HA 0.222 4.862 4.640 0.000 0.000 0.223 103 D C 0.198 176.496 176.300 -0.003 0.000 1.183 103 D CA -0.010 53.983 54.000 -0.013 0.000 0.933 103 D CB 0.302 41.094 40.800 -0.014 0.000 1.038 103 D HN 0.444 nan 8.370 nan 0.000 0.513 104 I N 1.783 122.353 120.570 -0.000 0.000 2.452 104 I HA 0.064 4.234 4.170 0.000 0.000 0.287 104 I C 1.391 177.513 176.117 0.008 0.000 1.079 104 I CA -0.181 61.124 61.300 0.007 0.000 1.387 104 I CB 1.398 39.405 38.000 0.011 0.000 1.404 104 I HN 0.285 nan 8.210 nan 0.000 0.522 105 A N 6.610 129.436 122.820 0.011 0.000 1.920 105 A HA 0.180 4.500 4.320 0.000 0.000 0.209 105 A C 0.883 178.476 177.584 0.016 0.000 1.229 105 A CA 0.712 52.756 52.037 0.012 0.000 0.671 105 A CB 0.340 19.347 19.000 0.012 0.000 0.886 105 A HN 0.689 nan 8.150 nan 0.000 0.461 106 K N 0.053 120.466 120.400 0.021 0.000 2.532 106 K HA 0.415 4.735 4.320 0.000 0.000 0.265 106 K C -1.835 174.785 176.600 0.035 0.000 0.948 106 K CA -0.443 55.860 56.287 0.026 0.000 0.842 106 K CB 1.634 34.150 32.500 0.026 0.000 1.392 106 K HN 0.267 nan 8.250 nan 0.000 0.436 107 E N 3.840 124.064 120.200 0.041 0.000 2.129 107 E HA 0.321 4.672 4.350 0.000 0.000 0.268 107 E C -0.712 175.932 176.600 0.072 0.000 0.900 107 E CA -0.547 55.885 56.400 0.053 0.000 0.755 107 E CB 1.447 31.178 29.700 0.052 0.000 1.117 107 E HN 0.339 nan 8.360 nan 0.000 0.410 108 L N 2.129 123.405 121.223 0.089 0.000 2.331 108 L HA 0.549 4.890 4.340 0.000 0.000 0.268 108 L C -0.752 176.220 176.870 0.171 0.000 1.015 108 L CA -1.273 53.644 54.840 0.129 0.000 0.807 108 L CB 0.823 42.968 42.059 0.144 0.000 1.293 108 L HN 0.509 nan 8.230 nan 0.000 0.451 109 Y N 1.444 121.787 120.300 0.071 0.000 2.376 109 Y HA 0.679 5.229 4.550 0.000 0.000 0.340 109 Y C -1.400 174.569 175.900 0.115 0.000 0.965 109 Y CA -1.020 57.120 58.100 0.067 0.000 1.078 109 Y CB 1.761 40.242 38.460 0.034 0.000 1.193 109 Y HN 0.370 nan 8.280 nan 0.000 0.452 110 L N 5.740 126.813 121.223 -0.249 0.000 2.470 110 L HA 0.949 5.289 4.340 0.000 0.000 0.268 110 L C -0.948 175.741 176.870 -0.302 0.000 0.964 110 L CA -0.048 54.788 54.840 -0.008 0.000 0.839 110 L CB 1.924 44.008 42.059 0.042 0.000 1.276 110 L HN 0.801 nan 8.230 nan 0.000 0.403 111 G N 2.757 111.528 108.800 -0.049 0.000 2.649 111 G HA2 0.922 4.882 3.960 0.000 0.000 0.290 111 G HA3 0.922 4.882 3.960 0.000 0.000 0.290 111 G C -2.115 172.613 174.900 -0.286 0.000 1.426 111 G CA -0.179 44.831 45.100 -0.149 0.000 0.794 111 G HN 1.048 nan 8.290 nan 0.000 0.483 112 A N -1.006 121.559 122.820 -0.425 0.000 2.574 112 A HA 0.978 5.298 4.320 0.000 0.000 0.297 112 A C -0.572 176.847 177.584 -0.275 0.000 1.062 112 A CA -0.072 51.523 52.037 -0.737 0.000 0.686 112 A CB 1.629 19.446 19.000 -1.972 0.000 1.285 112 A HN 2.304 nan 8.150 nan 0.000 0.403 113 V N -1.757 118.000 119.914 -0.262 0.000 3.202 113 V HA 0.846 4.966 4.120 0.000 0.000 0.306 113 V C -0.797 175.260 176.094 -0.060 0.000 1.283 113 V CA -0.921 61.371 62.300 -0.012 0.000 1.065 113 V CB 1.341 33.164 31.823 0.000 0.000 1.079 113 V HN 0.927 nan 8.190 nan 0.000 0.448 114 V N 2.129 122.091 119.914 0.080 0.000 2.385 114 V HA 0.376 4.496 4.120 0.000 0.000 0.269 114 V C -0.265 175.836 176.094 0.011 0.000 1.043 114 V CA 0.148 62.476 62.300 0.046 0.000 0.906 114 V CB 0.890 32.778 31.823 0.108 0.000 0.995 114 V HN 1.004 nan 8.190 nan 0.000 0.467 115 D N 4.898 125.291 120.400 -0.010 0.000 2.313 115 D HA 0.202 4.842 4.640 0.000 0.000 0.239 115 D C 1.170 177.473 176.300 0.005 0.000 1.142 115 D CA -0.311 53.686 54.000 -0.005 0.000 0.847 115 D CB 1.001 41.795 40.800 -0.008 0.000 1.082 115 D HN 0.400 nan 8.370 nan 0.000 0.480 116 R N 2.217 122.720 120.500 0.006 0.000 2.189 116 R HA -0.074 4.266 4.340 0.000 0.000 0.218 116 R C 1.822 178.127 176.300 0.007 0.000 1.074 116 R CA 0.426 56.531 56.100 0.008 0.000 0.991 116 R CB -0.034 30.270 30.300 0.005 0.000 0.883 116 R HN 0.352 nan 8.270 nan 0.000 0.457 117 S N 0.731 116.434 115.700 0.005 0.000 2.371 117 S HA -0.081 4.389 4.470 0.000 0.000 0.224 117 S C 1.855 176.461 174.600 0.010 0.000 1.029 117 S CA 1.510 59.714 58.200 0.006 0.000 0.978 117 S CB 0.065 63.267 63.200 0.004 0.000 0.833 117 S HN 0.415 nan 8.310 nan 0.000 0.466 118 S N 0.404 116.111 115.700 0.011 0.000 2.556 118 S HA 0.308 4.778 4.470 0.000 0.000 0.216 118 S C 0.454 175.064 174.600 0.017 0.000 0.970 118 S CA -0.297 57.912 58.200 0.015 0.000 0.912 118 S CB -0.339 62.872 63.200 0.018 0.000 0.790 118 S HN 0.587 nan 8.310 nan 0.000 0.504 119 R N 1.115 121.624 120.500 0.015 0.000 3.333 119 R HA -0.112 4.228 4.340 0.000 0.000 0.256 119 R C -0.799 175.513 176.300 0.020 0.000 1.010 119 R CA 0.485 56.596 56.100 0.018 0.000 0.680 119 R CB -1.504 28.808 30.300 0.020 0.000 1.102 119 R HN 0.377 nan 8.270 nan 0.000 0.440 120 R N -0.665 119.843 120.500 0.013 0.000 2.739 120 R HA 0.410 4.750 4.340 0.000 0.000 0.271 120 R C -0.502 175.782 176.300 -0.027 0.000 1.010 120 R CA -1.067 55.036 56.100 0.006 0.000 0.897 120 R CB 1.436 31.745 30.300 0.015 0.000 1.236 120 R HN -0.034 nan 8.270 nan 0.000 0.466 121 V N 1.894 121.768 119.914 -0.067 0.000 2.530 121 V HA 0.259 4.379 4.120 0.000 0.000 0.282 121 V C -0.006 175.999 176.094 -0.148 0.000 1.048 121 V CA -0.308 61.855 62.300 -0.228 0.000 0.997 121 V CB 1.434 33.023 31.823 -0.391 0.000 0.987 121 V HN 0.355 nan 8.190 nan 0.000 0.477 122 V N 6.055 125.857 119.914 -0.187 0.000 2.487 122 V HA 0.478 4.598 4.120 0.000 0.000 0.298 122 V C -0.520 175.514 176.094 -0.099 0.000 1.028 122 V CA -0.617 61.658 62.300 -0.041 0.000 0.860 122 V CB 1.672 33.484 31.823 -0.018 0.000 0.991 122 V HN 0.623 nan 8.190 nan 0.000 0.427 123 F N 4.463 124.409 119.950 -0.007 0.000 2.379 123 F HA 0.668 5.195 4.527 0.000 0.000 0.332 123 F C 0.283 176.150 175.800 0.112 0.000 1.096 123 F CA -0.380 57.662 58.000 0.070 0.000 1.105 123 F CB 1.601 40.740 39.000 0.232 0.000 1.189 123 F HN 0.360 nan 8.300 nan 0.000 0.515 124 M N 3.118 122.861 119.600 0.238 0.000 2.327 124 M HA 0.784 5.264 4.480 0.000 0.000 0.298 124 M C -1.793 174.709 176.300 0.336 0.000 1.065 124 M CA -0.397 55.037 55.300 0.224 0.000 0.916 124 M CB 1.749 34.431 32.600 0.137 0.000 1.630 124 M HN 0.647 nan 8.290 nan 0.000 0.442 125 A N 2.848 125.837 122.820 0.282 0.000 2.414 125 A HA 0.883 5.203 4.320 0.000 0.000 0.306 125 A C -1.329 176.356 177.584 0.168 0.000 1.054 125 A CA -0.574 51.659 52.037 0.328 0.000 0.724 125 A CB 2.161 21.381 19.000 0.367 0.000 1.267 125 A HN 0.762 nan 8.150 nan 0.000 0.418 126 S N -0.766 115.045 115.700 0.184 0.000 2.556 126 S HA 0.564 5.034 4.470 0.000 0.000 0.271 126 S C 0.883 175.532 174.600 0.082 0.000 1.135 126 S CA 0.321 58.543 58.200 0.036 0.000 0.858 126 S CB 1.410 64.563 63.200 -0.080 0.000 1.114 126 S HN 1.404 nan 8.310 nan 0.000 0.468 127 T N -0.016 114.555 114.554 0.029 0.000 3.088 127 T HA 0.150 4.500 4.350 0.000 0.000 0.259 127 T C 0.289 175.009 174.700 0.033 0.000 1.122 127 T CA 0.428 62.552 62.100 0.039 0.000 1.095 127 T CB -0.193 68.692 68.868 0.029 0.000 0.930 127 T HN 0.475 nan 8.240 nan 0.000 0.508 128 E N 2.585 122.788 120.200 0.005 0.000 2.676 128 E HA 0.324 4.674 4.350 0.000 0.000 0.318 128 E C 0.750 177.382 176.600 0.053 0.000 1.514 128 E CA -0.280 56.119 56.400 -0.001 0.000 1.667 128 E CB -0.439 29.223 29.700 -0.064 0.000 1.336 128 E HN 0.634 nan 8.360 nan 0.000 0.492 129 G N -0.900 107.957 108.800 0.095 0.000 2.539 129 G HA2 0.403 4.363 3.960 0.000 0.000 0.258 129 G HA3 0.403 4.363 3.960 0.000 0.000 0.258 129 G C 1.017 175.979 174.900 0.103 0.000 1.202 129 G CA 0.001 45.186 45.100 0.143 0.000 0.851 129 G HN 0.369 nan 8.290 nan 0.000 0.556 130 G N -1.352 107.520 108.800 0.120 0.000 2.225 130 G HA2 -0.209 3.751 3.960 0.000 0.000 0.254 130 G HA3 -0.209 3.751 3.960 0.000 0.000 0.254 130 G C 0.356 175.307 174.900 0.086 0.000 0.988 130 G CA 0.558 45.712 45.100 0.089 0.000 0.625 130 G HN 1.283 nan 8.290 nan 0.000 0.527 131 V N 0.630 120.593 119.914 0.082 0.000 2.834 131 V HA 0.628 4.749 4.120 0.000 0.000 0.313 131 V C 0.643 176.771 176.094 0.056 0.000 1.060 131 V CA -0.489 61.840 62.300 0.048 0.000 0.989 131 V CB 1.809 33.636 31.823 0.006 0.000 1.041 131 V HN 0.463 nan 8.190 nan 0.000 0.459 132 E N 2.008 122.229 120.200 0.035 0.000 2.417 132 E HA 0.011 4.361 4.350 0.000 0.000 0.261 132 E C 0.742 177.309 176.600 -0.054 0.000 1.000 132 E CA 0.139 56.559 56.400 0.033 0.000 0.919 132 E CB 0.456 30.166 29.700 0.017 0.000 0.955 132 E HN 0.553 nan 8.360 nan 0.000 0.455 133 I N 4.240 124.744 120.570 -0.110 0.000 2.361 133 I HA -0.219 3.951 4.170 0.000 0.000 0.251 133 I C 1.259 177.245 176.117 -0.218 0.000 1.133 133 I CA 1.475 62.573 61.300 -0.337 0.000 1.413 133 I CB -0.326 37.236 38.000 -0.731 0.000 1.073 133 I HN 0.769 nan 8.210 nan 0.000 0.424 134 E N 0.365 120.493 120.200 -0.120 0.000 2.085 134 E HA -0.293 4.057 4.350 0.000 0.000 0.194 134 E C 2.166 178.712 176.600 -0.090 0.000 0.994 134 E CA 1.324 57.669 56.400 -0.091 0.000 0.801 134 E CB -0.154 29.516 29.700 -0.051 0.000 0.743 134 E HN 0.378 nan 8.360 nan 0.000 0.453 135 K N 0.856 121.208 120.400 -0.081 0.000 2.044 135 K HA -0.181 4.139 4.320 0.000 0.000 0.210 135 K C 2.073 178.621 176.600 -0.087 0.000 1.049 135 K CA 1.461 57.705 56.287 -0.072 0.000 0.927 135 K CB -0.013 32.450 32.500 -0.061 0.000 0.713 135 K HN 0.007 nan 8.250 nan 0.000 0.443 136 V N 1.014 120.857 119.914 -0.118 0.000 2.427 136 V HA -0.202 3.918 4.120 0.000 0.000 0.248 136 V C 2.416 178.419 176.094 -0.151 0.000 1.051 136 V CA 1.817 64.032 62.300 -0.142 0.000 1.048 136 V CB -0.647 31.064 31.823 -0.185 0.000 0.666 136 V HN 0.439 nan 8.190 nan 0.000 0.456 137 A N -0.645 122.086 122.820 -0.150 0.000 1.930 137 A HA -0.175 4.145 4.320 0.000 0.000 0.217 137 A C 2.273 179.806 177.584 -0.085 0.000 1.175 137 A CA 1.522 53.482 52.037 -0.127 0.000 0.627 137 A CB -0.368 18.561 19.000 -0.119 0.000 0.815 137 A HN 0.459 nan 8.150 nan 0.000 0.443 138 E N 0.243 120.400 120.200 -0.073 0.000 2.007 138 E HA -0.183 4.167 4.350 0.000 0.000 0.194 138 E C 1.996 178.574 176.600 -0.037 0.000 0.999 138 E CA 1.800 58.171 56.400 -0.048 0.000 0.811 138 E CB -0.301 29.372 29.700 -0.045 0.000 0.762 138 E HN 0.767 nan 8.360 nan 0.000 0.450 139 E N -0.612 119.563 120.200 -0.042 0.000 2.051 139 E HA -0.049 4.301 4.350 0.000 0.000 0.189 139 E C 0.920 177.517 176.600 -0.006 0.000 0.979 139 E CA 1.370 57.757 56.400 -0.022 0.000 0.803 139 E CB 0.123 29.809 29.700 -0.024 0.000 0.761 139 E HN 0.182 nan 8.360 nan 0.000 0.451 140 T N -1.657 112.854 114.554 -0.072 0.000 3.438 140 T HA 0.271 4.621 4.350 0.000 0.000 0.244 140 T C -2.456 172.048 174.700 -0.325 0.000 1.269 140 T CA -1.590 60.411 62.100 -0.165 0.000 1.371 140 T CB 0.758 69.474 68.868 -0.253 0.000 1.002 140 T HN -0.188 nan 8.240 nan 0.000 0.637 141 P HA -0.248 nan 4.420 nan 0.000 0.218 141 P C 1.581 178.793 177.300 -0.147 0.000 1.150 141 P CA 1.371 64.406 63.100 -0.108 0.000 0.841 141 P CB -0.174 31.521 31.700 -0.008 0.000 0.784 142 H N -1.611 117.423 119.070 -0.060 0.000 2.563 142 H HA 0.081 4.637 4.556 0.000 0.000 0.272 142 H C 1.340 176.617 175.328 -0.085 0.000 1.005 142 H CA 0.627 56.654 56.048 -0.037 0.000 1.171 142 H CB -0.968 28.795 29.762 0.001 0.000 1.351 142 H HN 0.235 nan 8.280 nan 0.000 0.602 143 L N 0.726 121.564 121.223 -0.643 0.000 2.640 143 L HA 0.290 4.630 4.340 0.000 0.000 0.230 143 L C 0.523 176.994 176.870 -0.666 0.000 1.123 143 L CA 0.014 54.532 54.840 -0.536 0.000 0.900 143 L CB 0.425 42.216 42.059 -0.447 0.000 1.146 143 L HN 0.081 nan 8.230 nan 0.000 0.484 144 I N 0.304 120.523 120.570 -0.586 0.000 2.321 144 I HA 0.222 4.392 4.170 0.000 0.000 0.291 144 I C -0.356 175.450 176.117 -0.518 0.000 0.998 144 I CA -0.443 60.567 61.300 -0.483 0.000 1.227 144 I CB 0.831 38.667 38.000 -0.274 0.000 1.368 144 I HN 0.053 nan 8.210 nan 0.000 0.466 145 H N 6.066 125.136 119.070 0.000 0.000 2.492 145 H HA 0.586 5.143 4.556 0.000 0.000 0.345 145 H C -0.756 174.602 175.328 0.050 0.000 1.136 145 H CA -0.796 55.262 56.048 0.017 0.000 1.202 145 H CB 1.880 31.643 29.762 0.002 0.000 1.524 145 H HN 0.446 nan 8.280 nan 0.000 0.506 146 K N 1.134 121.634 120.400 0.167 0.000 2.435 146 K HA 0.607 4.927 4.320 0.000 0.000 0.251 146 K C -0.890 175.783 176.600 0.121 0.000 0.954 146 K CA -1.019 55.349 56.287 0.135 0.000 0.820 146 K CB 3.149 35.702 32.500 0.088 0.000 1.292 146 K HN 0.387 nan 8.250 nan 0.000 0.436 147 V N -2.218 117.781 119.914 0.142 0.000 2.971 147 V HA 0.885 5.005 4.120 0.000 0.000 0.309 147 V C -1.198 174.983 176.094 0.144 0.000 1.130 147 V CA -1.096 61.269 62.300 0.108 0.000 0.964 147 V CB 1.702 33.542 31.823 0.029 0.000 1.029 147 V HN 0.862 nan 8.190 nan 0.000 0.427 148 A N 4.097 126.980 122.820 0.105 0.000 2.303 148 A HA 0.822 5.142 4.320 0.000 0.000 0.320 148 A C -0.376 177.259 177.584 0.085 0.000 1.192 148 A CA -0.757 51.334 52.037 0.090 0.000 0.821 148 A CB 0.821 19.859 19.000 0.064 0.000 1.188 148 A HN 1.017 nan 8.150 nan 0.000 0.492 149 L N 2.275 123.544 121.223 0.076 0.000 2.455 149 L HA 0.107 4.448 4.340 0.000 0.000 0.272 149 L C 0.198 177.090 176.870 0.036 0.000 1.174 149 L CA -0.279 54.587 54.840 0.042 0.000 0.869 149 L CB 0.509 42.568 42.059 0.000 0.000 1.130 149 L HN 0.681 nan 8.230 nan 0.000 0.474 150 D N 5.500 125.925 120.400 0.041 0.000 2.317 150 D HA 0.144 4.784 4.640 0.000 0.000 0.252 150 D C -1.682 174.640 176.300 0.036 0.000 1.174 150 D CA -1.876 52.153 54.000 0.049 0.000 0.866 150 D CB 1.894 42.736 40.800 0.071 0.000 1.127 150 D HN 0.218 nan 8.370 nan 0.000 0.467 151 P HA -0.112 nan 4.420 nan 0.000 0.219 151 P C 1.419 178.739 177.300 0.032 0.000 1.146 151 P CA 0.386 63.506 63.100 0.032 0.000 0.808 151 P CB 0.232 31.952 31.700 0.033 0.000 0.779 152 L N -0.513 120.731 121.223 0.035 0.000 2.313 152 L HA 0.019 4.359 4.340 0.000 0.000 0.214 152 L C 1.725 178.617 176.870 0.036 0.000 1.119 152 L CA 2.262 57.122 54.840 0.034 0.000 0.809 152 L CB -1.167 40.913 42.059 0.036 0.000 0.933 152 L HN 0.046 nan 8.230 nan 0.000 0.449 153 T N -4.177 110.401 114.554 0.040 0.000 2.959 153 T HA 0.574 4.924 4.350 0.000 0.000 0.254 153 T C 0.939 175.657 174.700 0.030 0.000 1.003 153 T CA 0.250 62.375 62.100 0.043 0.000 0.950 153 T CB -0.021 68.886 68.868 0.065 0.000 1.090 153 T HN 0.743 nan 8.240 nan 0.000 0.503 154 G N 2.584 111.395 108.800 0.019 0.000 2.756 154 G HA2 0.039 3.999 3.960 0.000 0.000 0.678 154 G HA3 0.039 3.999 3.960 0.000 0.000 0.678 154 G C -3.027 171.858 174.900 -0.025 0.000 1.349 154 G CA -0.632 44.464 45.100 -0.007 0.000 0.847 154 G HN 0.444 nan 8.290 nan 0.000 0.548 155 P HA 0.386 nan 4.420 nan 0.000 0.268 155 P C -0.438 176.848 177.300 -0.023 0.000 1.205 155 P CA 0.108 63.136 63.100 -0.120 0.000 0.771 155 P CB 0.786 32.231 31.700 -0.424 0.000 0.858 156 M N 4.336 123.944 119.600 0.013 0.000 2.456 156 M HA 0.315 4.795 4.480 0.000 0.000 0.324 156 M C -1.748 174.528 176.300 -0.040 0.000 1.124 156 M CA -3.041 52.249 55.300 -0.015 0.000 0.959 156 M CB 1.249 33.835 32.600 -0.024 0.000 1.692 156 M HN 0.075 nan 8.290 nan 0.000 0.444 157 P HA -0.179 nan 4.420 nan 0.000 0.217 157 P C 1.271 178.537 177.300 -0.057 0.000 1.148 157 P CA 1.581 64.692 63.100 0.018 0.000 0.828 157 P CB -0.313 31.423 31.700 0.060 0.000 0.783 158 Y N -0.161 120.127 120.300 -0.019 0.000 2.333 158 Y HA -0.135 4.415 4.550 0.000 0.000 0.290 158 Y C 1.910 177.735 175.900 -0.126 0.000 1.144 158 Y CA 0.971 59.047 58.100 -0.040 0.000 1.228 158 Y CB -1.699 36.759 38.460 -0.004 0.000 0.985 158 Y HN 0.021 nan 8.280 nan 0.000 0.542 159 Q N 0.643 119.896 119.800 -0.913 0.000 2.172 159 Q HA -0.010 4.330 4.340 0.000 0.000 0.200 159 Q C 2.546 177.970 176.000 -0.961 0.000 0.964 159 Q CA 1.071 56.354 55.803 -0.867 0.000 0.855 159 Q CB -0.359 27.885 28.738 -0.824 0.000 0.918 159 Q HN 0.713 nan 8.270 nan 0.000 0.444 160 G N 1.079 109.218 108.800 -1.102 0.000 2.402 160 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 160 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 160 G C 1.413 176.105 174.900 -0.348 0.000 1.162 160 G CA 0.246 44.797 45.100 -0.915 0.000 0.777 160 G HN 0.155 nan 8.290 nan 0.000 0.539 161 R N 0.212 120.529 120.500 -0.305 0.000 2.075 161 R HA -0.015 4.325 4.340 0.000 0.000 0.232 161 R C 2.405 178.493 176.300 -0.354 0.000 1.126 161 R CA 1.176 57.036 56.100 -0.400 0.000 0.963 161 R CB -0.402 29.778 30.300 -0.200 0.000 0.858 161 R HN 0.515 nan 8.270 nan 0.000 0.435 162 E N 1.242 121.365 120.200 -0.129 0.000 2.065 162 E HA -0.234 4.117 4.350 0.000 0.000 0.201 162 E C 1.980 178.489 176.600 -0.153 0.000 1.016 162 E CA 1.372 57.755 56.400 -0.029 0.000 0.818 162 E CB -0.062 29.631 29.700 -0.011 0.000 0.749 162 E HN 0.275 nan 8.360 nan 0.000 0.453 163 L N 0.076 121.155 121.223 -0.239 0.000 2.093 163 L HA -0.143 4.197 4.340 0.000 0.000 0.208 163 L C 2.689 179.241 176.870 -0.529 0.000 1.085 163 L CA 0.903 55.592 54.840 -0.252 0.000 0.755 163 L CB -0.489 41.537 42.059 -0.056 0.000 0.904 163 L HN 0.243 nan 8.230 nan 0.000 0.435 164 A N 0.112 122.494 122.820 -0.731 0.000 1.877 164 A HA -0.208 4.112 4.320 0.000 0.000 0.216 164 A C 1.967 179.219 177.584 -0.553 0.000 1.186 164 A CA 1.572 53.056 52.037 -0.922 0.000 0.620 164 A CB -0.728 17.795 19.000 -0.795 0.000 0.822 164 A HN 0.299 nan 8.150 nan 0.000 0.443 165 F N 0.158 119.952 119.950 -0.259 0.000 2.259 165 F HA -0.002 4.525 4.527 0.000 0.000 0.298 165 F C 2.191 177.855 175.800 -0.227 0.000 1.088 165 F CA 1.205 59.089 58.000 -0.194 0.000 1.358 165 F CB -0.312 38.603 39.000 -0.141 0.000 1.040 165 F HN 0.154 nan 8.300 nan 0.000 0.505 166 K N 0.013 120.321 120.400 -0.155 0.000 2.288 166 K HA -0.004 4.316 4.320 0.000 0.000 0.201 166 K C 1.680 178.139 176.600 -0.236 0.000 1.048 166 K CA 0.683 56.746 56.287 -0.374 0.000 0.956 166 K CB -0.201 31.756 32.500 -0.904 0.000 0.746 166 K HN 0.300 nan 8.250 nan 0.000 0.461 167 L N -0.202 120.915 121.223 -0.176 0.000 2.591 167 L HA 0.092 4.432 4.340 0.000 0.000 0.228 167 L C 1.053 177.883 176.870 -0.068 0.000 1.133 167 L CA 0.230 55.014 54.840 -0.094 0.000 0.880 167 L CB 0.022 41.942 42.059 -0.231 0.000 1.033 167 L HN 0.359 nan 8.230 nan 0.000 0.450 168 G N 0.491 109.259 108.800 -0.053 0.000 2.155 168 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 168 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 168 G C 0.373 175.271 174.900 -0.003 0.000 0.983 168 G CA -0.016 45.083 45.100 -0.002 0.000 0.676 168 G HN 0.242 nan 8.290 nan 0.000 0.528 169 L N 0.216 121.401 121.223 -0.064 0.000 2.473 169 L HA 0.555 4.895 4.340 0.000 0.000 0.268 169 L C 0.956 177.837 176.870 0.017 0.000 1.215 169 L CA 0.563 55.366 54.840 -0.063 0.000 0.823 169 L CB 0.500 42.456 42.059 -0.171 0.000 1.099 169 L HN 0.661 nan 8.230 nan 0.000 0.483 170 E N 0.088 120.304 120.200 0.027 0.000 2.437 170 E HA 0.577 4.927 4.350 0.000 0.000 0.280 170 E C -0.122 176.510 176.600 0.053 0.000 1.044 170 E CA -0.449 56.000 56.400 0.082 0.000 0.826 170 E CB 1.396 31.149 29.700 0.087 0.000 1.358 170 E HN 0.694 nan 8.360 nan 0.000 0.459 171 G N 1.958 110.801 108.800 0.071 0.000 2.528 171 G HA2 -0.448 3.512 3.960 0.000 0.000 0.262 171 G HA3 -0.448 3.512 3.960 0.000 0.000 0.262 171 G C 0.657 175.580 174.900 0.037 0.000 1.200 171 G CA 0.802 45.931 45.100 0.048 0.000 0.951 171 G HN 0.913 nan 8.290 nan 0.000 0.566 172 K N 0.471 120.887 120.400 0.028 0.000 2.283 172 K HA 0.206 4.526 4.320 0.000 0.000 0.202 172 K C 2.528 179.140 176.600 0.021 0.000 1.048 172 K CA 1.738 58.038 56.287 0.023 0.000 0.948 172 K CB -0.188 32.324 32.500 0.020 0.000 0.742 172 K HN 0.459 nan 8.250 nan 0.000 0.458 173 L N 1.294 122.530 121.223 0.021 0.000 2.187 173 L HA -0.149 4.191 4.340 0.000 0.000 0.213 173 L C 2.304 179.187 176.870 0.022 0.000 1.100 173 L CA 0.565 55.422 54.840 0.027 0.000 0.765 173 L CB -0.306 41.765 42.059 0.021 0.000 0.904 173 L HN 0.066 nan 8.230 nan 0.000 0.437 174 V N -0.946 118.953 119.914 -0.026 0.000 2.379 174 V HA -0.253 3.867 4.120 0.000 0.000 0.245 174 V C 2.420 178.486 176.094 -0.046 0.000 1.044 174 V CA 1.374 63.604 62.300 -0.116 0.000 1.036 174 V CB -0.338 31.358 31.823 -0.212 0.000 0.664 174 V HN 0.385 nan 8.190 nan 0.000 0.453 175 Q N -0.100 119.693 119.800 -0.013 0.000 2.084 175 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 175 Q C 2.251 178.260 176.000 0.016 0.000 0.978 175 Q CA 1.666 57.471 55.803 0.003 0.000 0.844 175 Q CB -0.445 28.300 28.738 0.011 0.000 0.898 175 Q HN 0.651 nan 8.270 nan 0.000 0.426 176 Q N -1.120 118.696 119.800 0.028 0.000 2.124 176 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 176 Q C 1.818 177.833 176.000 0.026 0.000 0.977 176 Q CA 1.178 56.994 55.803 0.022 0.000 0.850 176 Q CB -0.197 28.559 28.738 0.030 0.000 0.901 176 Q HN 0.361 nan 8.270 nan 0.000 0.429 177 F N 1.047 120.952 119.950 -0.075 0.000 2.146 177 F HA -0.191 4.336 4.527 0.000 0.000 0.298 177 F C 2.230 177.990 175.800 -0.067 0.000 1.096 177 F CA 1.554 59.506 58.000 -0.079 0.000 1.275 177 F CB -0.238 38.691 39.000 -0.119 0.000 1.008 177 F HN -0.064 nan 8.300 nan 0.000 0.480 178 T N 0.300 114.912 114.554 0.096 0.000 2.759 178 T HA -0.258 4.092 4.350 0.000 0.000 0.269 178 T C 1.939 176.634 174.700 -0.007 0.000 1.042 178 T CA 1.792 63.910 62.100 0.030 0.000 1.140 178 T CB -0.305 68.567 68.868 0.006 0.000 0.864 178 T HN 0.221 nan 8.240 nan 0.000 0.455 179 K N 0.649 121.025 120.400 -0.039 0.000 2.002 179 K HA -0.008 4.312 4.320 0.000 0.000 0.209 179 K C 2.203 178.735 176.600 -0.113 0.000 1.048 179 K CA 1.214 57.470 56.287 -0.052 0.000 0.930 179 K CB -0.317 32.160 32.500 -0.038 0.000 0.714 179 K HN 0.269 nan 8.250 nan 0.000 0.438 180 I N 0.520 120.978 120.570 -0.185 0.000 2.163 180 I HA -0.289 3.881 4.170 0.000 0.000 0.243 180 I C 2.206 178.136 176.117 -0.311 0.000 1.085 180 I CA 1.332 62.467 61.300 -0.275 0.000 1.347 180 I CB -0.341 37.441 38.000 -0.362 0.000 1.044 180 I HN 0.212 nan 8.210 nan 0.000 0.408 181 F N 1.259 120.879 119.950 -0.550 0.000 2.069 181 F HA -0.298 4.229 4.527 0.000 0.000 0.298 181 F C 2.528 178.036 175.800 -0.487 0.000 1.113 181 F CA 1.760 59.414 58.000 -0.577 0.000 1.214 181 F CB -0.230 38.443 39.000 -0.545 0.000 0.978 181 F HN -0.088 nan 8.300 nan 0.000 0.474 182 M N 0.840 120.266 119.600 -0.291 0.000 2.106 182 M HA -0.154 4.326 4.480 0.000 0.000 0.259 182 M C 2.532 178.633 176.300 -0.331 0.000 1.068 182 M CA 1.726 56.819 55.300 -0.346 0.000 1.100 182 M CB -2.386 30.162 32.600 -0.087 0.000 1.351 182 M HN 0.383 nan 8.290 nan 0.000 0.404 183 G N -0.597 108.071 108.800 -0.219 0.000 2.403 183 G HA2 -0.068 3.892 3.960 0.000 0.000 0.216 183 G HA3 -0.068 3.892 3.960 0.000 0.000 0.216 183 G C 1.724 176.501 174.900 -0.206 0.000 1.154 183 G CA 0.168 45.195 45.100 -0.121 0.000 0.784 183 G HN 0.392 nan 8.290 nan 0.000 0.538 184 L N 0.610 121.679 121.223 -0.257 0.000 2.093 184 L HA -0.014 4.326 4.340 0.000 0.000 0.208 184 L C 3.323 180.185 176.870 -0.013 0.000 1.085 184 L CA 0.959 55.727 54.840 -0.120 0.000 0.755 184 L CB -0.286 41.770 42.059 -0.005 0.000 0.904 184 L HN 0.311 nan 8.230 nan 0.000 0.435 185 A N -0.867 121.715 122.820 -0.396 0.000 2.014 185 A HA -0.139 4.182 4.320 0.000 0.000 0.218 185 A C 2.321 179.814 177.584 -0.152 0.000 1.163 185 A CA 1.923 53.733 52.037 -0.379 0.000 0.652 185 A CB -0.599 17.715 19.000 -1.143 0.000 0.808 185 A HN 0.334 nan 8.150 nan 0.000 0.449 186 T N 0.149 114.592 114.554 -0.184 0.000 2.812 186 T HA -0.002 4.348 4.350 0.000 0.000 0.264 186 T C 1.785 176.440 174.700 -0.076 0.000 1.042 186 T CA 1.272 63.328 62.100 -0.073 0.000 1.140 186 T CB -0.319 68.547 68.868 -0.003 0.000 0.870 186 T HN 0.417 nan 8.240 nan 0.000 0.445 187 I N 0.337 120.753 120.570 -0.256 0.000 2.226 187 I HA -0.149 4.021 4.170 0.000 0.000 0.245 187 I C 2.100 178.137 176.117 -0.134 0.000 1.100 187 I CA 1.316 62.359 61.300 -0.427 0.000 1.374 187 I CB -0.384 37.278 38.000 -0.563 0.000 1.057 187 I HN 0.157 nan 8.210 nan 0.000 0.413 188 F N 1.596 121.465 119.950 -0.135 0.000 2.065 188 F HA -0.271 4.256 4.527 0.000 0.000 0.298 188 F C 2.271 178.028 175.800 -0.071 0.000 1.112 188 F CA 1.840 59.794 58.000 -0.077 0.000 1.212 188 F CB -0.256 38.746 39.000 0.003 0.000 0.975 188 F HN -0.107 nan 8.300 nan 0.000 0.476 189 L N -0.459 120.915 121.223 0.252 0.000 2.005 189 L HA -0.180 4.161 4.340 0.000 0.000 0.207 189 L C 2.317 179.206 176.870 0.031 0.000 1.072 189 L CA 1.697 56.624 54.840 0.144 0.000 0.744 189 L CB -0.992 41.126 42.059 0.098 0.000 0.895 189 L HN 0.147 nan 8.230 nan 0.000 0.433 190 E N 0.057 120.266 120.200 0.015 0.000 2.150 190 E HA -0.130 4.220 4.350 0.000 0.000 0.193 190 E C 1.710 178.286 176.600 -0.040 0.000 0.985 190 E CA 0.604 57.009 56.400 0.008 0.000 0.814 190 E CB 0.093 29.840 29.700 0.079 0.000 0.752 190 E HN 0.330 nan 8.360 nan 0.000 0.466 191 R N 0.743 121.184 120.500 -0.099 0.000 2.393 191 R HA 0.068 4.408 4.340 0.000 0.000 0.244 191 R C -0.326 175.850 176.300 -0.208 0.000 0.920 191 R CA -0.033 55.981 56.100 -0.142 0.000 1.076 191 R CB -0.170 30.035 30.300 -0.158 0.000 1.119 191 R HN 0.047 nan 8.270 nan 0.000 0.524 192 D N 1.364 121.639 120.400 -0.209 0.000 2.705 192 D HA -0.173 4.467 4.640 0.000 0.000 0.240 192 D C -0.337 175.736 176.300 -0.379 0.000 1.137 192 D CA 0.637 54.493 54.000 -0.240 0.000 0.677 192 D CB -0.841 39.833 40.800 -0.210 0.000 1.049 192 D HN 0.211 nan 8.370 nan 0.000 0.427 193 L N -0.421 120.416 121.223 -0.643 0.000 2.472 193 L HA 0.351 4.691 4.340 0.000 0.000 0.260 193 L C 1.742 178.024 176.870 -0.980 0.000 1.209 193 L CA 0.295 54.619 54.840 -0.859 0.000 0.817 193 L CB 0.831 42.213 42.059 -1.129 0.000 1.106 193 L HN 0.164 nan 8.230 nan 0.000 0.479 194 A N 2.331 124.790 122.820 -0.601 0.000 2.127 194 A HA 0.383 4.703 4.320 0.000 0.000 0.204 194 A C 0.102 177.620 177.584 -0.110 0.000 1.243 194 A CA 0.194 52.068 52.037 -0.272 0.000 0.887 194 A CB 0.557 19.462 19.000 -0.158 0.000 0.933 194 A HN 0.538 nan 8.150 nan 0.000 0.479 195 L N -0.631 120.473 121.223 -0.198 0.000 2.545 195 L HA 0.677 5.017 4.340 0.000 0.000 0.258 195 L C -2.216 174.644 176.870 -0.016 0.000 0.942 195 L CA -0.573 54.275 54.840 0.013 0.000 0.855 195 L CB 1.886 43.934 42.059 -0.019 0.000 1.374 195 L HN 0.128 nan 8.230 nan 0.000 0.411 196 I N 3.373 123.981 120.570 0.064 0.000 2.533 196 I HA 0.500 4.670 4.170 0.000 0.000 0.290 196 I C -1.131 174.957 176.117 -0.049 0.000 1.056 196 I CA -0.399 60.912 61.300 0.019 0.000 1.057 196 I CB 2.167 40.201 38.000 0.056 0.000 1.240 196 I HN 0.652 nan 8.210 nan 0.000 0.423 197 E N 6.977 127.144 120.200 -0.055 0.000 2.302 197 E HA 0.373 4.723 4.350 0.000 0.000 0.263 197 E C -1.647 174.843 176.600 -0.184 0.000 0.897 197 E CA -0.577 55.728 56.400 -0.158 0.000 0.809 197 E CB 1.545 31.212 29.700 -0.055 0.000 1.270 197 E HN 0.368 nan 8.360 nan 0.000 0.410 198 I N 4.071 124.433 120.570 -0.348 0.000 2.330 198 I HA 0.361 4.531 4.170 0.000 0.000 0.286 198 I C -0.444 175.476 176.117 -0.328 0.000 1.025 198 I CA -0.735 60.419 61.300 -0.244 0.000 1.197 198 I CB 0.455 38.309 38.000 -0.244 0.000 1.358 198 I HN 0.432 nan 8.210 nan 0.000 0.467 199 N N 8.839 127.445 118.700 -0.157 0.000 2.594 199 N HA 0.437 5.178 4.740 0.000 0.000 0.280 199 N C -2.974 172.549 175.510 0.022 0.000 1.156 199 N CA -1.002 52.016 53.050 -0.052 0.000 0.831 199 N CB 2.648 41.162 38.487 0.046 0.000 1.379 199 N HN 0.237 nan 8.380 nan 0.000 0.536 200 P HA 0.333 nan 4.420 nan 0.000 0.290 200 P C -1.084 176.215 177.300 -0.002 0.000 1.283 200 P CA -0.804 62.311 63.100 0.026 0.000 0.869 200 P CB 1.886 33.616 31.700 0.049 0.000 1.100 201 L N 3.616 124.838 121.223 -0.002 0.000 2.257 201 L HA 0.340 4.680 4.340 0.000 0.000 0.290 201 L C -0.870 176.021 176.870 0.034 0.000 1.044 201 L CA -0.449 54.387 54.840 -0.005 0.000 0.810 201 L CB 0.498 42.563 42.059 0.011 0.000 1.193 201 L HN 0.054 nan 8.230 nan 0.000 0.425 202 V N 6.673 126.601 119.914 0.023 0.000 2.532 202 V HA 0.437 4.557 4.120 0.000 0.000 0.295 202 V C 0.316 176.429 176.094 0.033 0.000 1.041 202 V CA -0.541 61.778 62.300 0.031 0.000 0.926 202 V CB 1.822 33.658 31.823 0.022 0.000 0.992 202 V HN 0.617 nan 8.190 nan 0.000 0.457 203 I N 4.354 124.945 120.570 0.035 0.000 2.304 203 I HA 0.291 4.461 4.170 0.000 0.000 0.291 203 I C 0.827 176.957 176.117 0.021 0.000 1.018 203 I CA -0.201 61.117 61.300 0.031 0.000 1.260 203 I CB 1.598 39.617 38.000 0.031 0.000 1.390 203 I HN 0.740 nan 8.210 nan 0.000 0.475 204 T N 2.676 117.240 114.554 0.016 0.000 2.849 204 T HA 0.245 4.595 4.350 0.000 0.000 0.284 204 T C 1.162 175.867 174.700 0.009 0.000 1.004 204 T CA -0.798 61.308 62.100 0.010 0.000 1.021 204 T CB 1.446 70.318 68.868 0.007 0.000 1.013 204 T HN 0.448 nan 8.240 nan 0.000 0.527 205 K N 0.989 121.392 120.400 0.004 0.000 2.063 205 K HA -0.153 4.167 4.320 0.000 0.000 0.208 205 K C 2.020 178.623 176.600 0.004 0.000 1.048 205 K CA 1.508 57.797 56.287 0.003 0.000 0.928 205 K CB -0.410 32.089 32.500 -0.001 0.000 0.713 205 K HN 0.617 nan 8.250 nan 0.000 0.442 206 Q N -0.304 119.498 119.800 0.003 0.000 2.557 206 Q HA 0.059 4.399 4.340 0.000 0.000 0.217 206 Q C 0.641 176.645 176.000 0.008 0.000 0.978 206 Q CA 0.743 56.549 55.803 0.004 0.000 0.950 206 Q CB -0.233 28.507 28.738 0.003 0.000 0.991 206 Q HN 0.506 nan 8.270 nan 0.000 0.533 207 G N 0.539 109.345 108.800 0.010 0.000 2.272 207 G HA2 -0.208 3.752 3.960 0.000 0.000 0.280 207 G HA3 -0.208 3.752 3.960 0.000 0.000 0.280 207 G C -0.860 174.049 174.900 0.015 0.000 1.067 207 G CA 0.164 45.272 45.100 0.013 0.000 0.902 207 G HN 0.272 nan 8.290 nan 0.000 0.500 208 D N -0.684 119.725 120.400 0.015 0.000 2.527 208 D HA 0.501 5.141 4.640 0.000 0.000 0.233 208 D C 0.463 176.775 176.300 0.019 0.000 1.063 208 D CA -0.611 53.398 54.000 0.016 0.000 0.880 208 D CB 1.681 42.488 40.800 0.011 0.000 1.457 208 D HN 0.125 nan 8.370 nan 0.000 0.475 209 L N 1.750 122.986 121.223 0.022 0.000 2.331 209 L HA 0.503 4.843 4.340 0.000 0.000 0.278 209 L C 0.047 176.917 176.870 -0.001 0.000 1.106 209 L CA -0.247 54.607 54.840 0.023 0.000 0.824 209 L CB 0.905 42.986 42.059 0.036 0.000 1.142 209 L HN 0.235 nan 8.230 nan 0.000 0.443 210 I N 1.868 122.435 120.570 -0.004 0.000 2.752 210 I HA 0.269 4.439 4.170 0.000 0.000 0.295 210 I C -0.917 175.187 176.117 -0.022 0.000 1.219 210 I CA -0.471 60.821 61.300 -0.012 0.000 1.030 210 I CB 2.169 40.171 38.000 0.003 0.000 1.259 210 I HN 0.567 nan 8.210 nan 0.000 0.423 211 C N 7.202 126.483 119.300 -0.031 0.000 2.192 211 C HA 0.205 4.665 4.460 0.000 0.000 0.337 211 C C 1.508 176.518 174.990 0.032 0.000 1.103 211 C CA -0.483 58.517 59.018 -0.030 0.000 1.581 211 C CB -0.619 27.075 27.740 -0.077 0.000 2.070 211 C HN 0.732 nan 8.230 nan 0.000 0.485 212 L N 1.784 123.020 121.223 0.022 0.000 2.141 212 L HA 0.047 4.387 4.340 0.000 0.000 0.209 212 L C 1.012 177.911 176.870 0.048 0.000 1.094 212 L CA 2.029 56.888 54.840 0.032 0.000 0.763 212 L CB -0.187 41.886 42.059 0.023 0.000 0.908 212 L HN 0.676 nan 8.230 nan 0.000 0.437 213 D N -2.347 118.085 120.400 0.053 0.000 2.614 213 D HA 0.605 5.245 4.640 0.000 0.000 0.264 213 D C -0.932 175.443 176.300 0.124 0.000 1.092 213 D CA 0.093 54.134 54.000 0.069 0.000 1.071 213 D CB 2.276 43.101 40.800 0.042 0.000 1.443 213 D HN 0.011 nan 8.370 nan 0.000 0.528 214 G N 0.644 109.521 108.800 0.128 0.000 2.752 214 G HA2 0.461 4.421 3.960 0.000 0.000 0.298 214 G HA3 0.461 4.421 3.960 0.000 0.000 0.298 214 G C -1.684 173.250 174.900 0.057 0.000 1.434 214 G CA -0.609 44.621 45.100 0.217 0.000 1.004 214 G HN 0.347 nan 8.290 nan 0.000 0.560 215 K N 2.793 123.216 120.400 0.038 0.000 2.640 215 K HA 0.566 4.886 4.320 0.000 0.000 0.245 215 K C -0.935 175.627 176.600 -0.063 0.000 0.962 215 K CA -0.700 55.563 56.287 -0.040 0.000 0.896 215 K CB 1.038 33.520 32.500 -0.030 0.000 1.147 215 K HN 0.380 nan 8.250 nan 0.000 0.445 216 L N 2.873 124.010 121.223 -0.143 0.000 2.325 216 L HA 0.631 4.971 4.340 0.000 0.000 0.278 216 L C 0.357 177.097 176.870 -0.217 0.000 1.023 216 L CA -1.107 53.633 54.840 -0.166 0.000 0.811 216 L CB 1.976 43.906 42.059 -0.215 0.000 1.249 216 L HN 0.805 nan 8.230 nan 0.000 0.431 217 G N 1.503 110.178 108.800 -0.209 0.000 2.557 217 G HA2 0.647 4.607 3.960 0.000 0.000 0.310 217 G HA3 0.647 4.607 3.960 0.000 0.000 0.310 217 G C -0.687 174.057 174.900 -0.259 0.000 1.328 217 G CA -0.288 44.680 45.100 -0.220 0.000 0.945 217 G HN 0.723 nan 8.290 nan 0.000 0.494 218 A N 2.175 124.848 122.820 -0.245 0.000 2.279 218 A HA 0.634 4.954 4.320 0.000 0.000 0.303 218 A C -0.118 177.342 177.584 -0.206 0.000 1.108 218 A CA -0.574 51.314 52.037 -0.249 0.000 0.830 218 A CB 1.016 19.887 19.000 -0.216 0.000 1.106 218 A HN 0.582 nan 8.150 nan 0.000 0.493 219 D N 1.425 121.701 120.400 -0.207 0.000 2.325 219 D HA 0.301 4.941 4.640 0.000 0.000 0.251 219 D C 1.395 177.627 176.300 -0.114 0.000 1.196 219 D CA 0.699 54.612 54.000 -0.145 0.000 0.866 219 D CB 1.183 41.901 40.800 -0.137 0.000 1.101 219 D HN 0.471 nan 8.370 nan 0.000 0.476 220 G N 4.215 112.969 108.800 -0.077 0.000 2.422 220 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 220 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 220 G C 1.385 176.278 174.900 -0.011 0.000 1.146 220 G CA 0.147 45.219 45.100 -0.047 0.000 0.769 220 G HN 0.483 nan 8.290 nan 0.000 0.547 221 N N 0.971 119.675 118.700 0.007 0.000 2.430 221 N HA -0.011 4.729 4.740 0.000 0.000 0.186 221 N C 1.844 177.406 175.510 0.088 0.000 1.032 221 N CA 0.991 54.086 53.050 0.073 0.000 0.893 221 N CB -0.124 38.405 38.487 0.070 0.000 0.957 221 N HN 0.366 nan 8.380 nan 0.000 0.442 222 A N -0.536 122.233 122.820 -0.084 0.000 2.390 222 A HA 0.259 4.579 4.320 0.000 0.000 0.232 222 A C 1.821 179.122 177.584 -0.472 0.000 1.233 222 A CA -0.275 51.556 52.037 -0.343 0.000 0.907 222 A CB -0.107 18.713 19.000 -0.299 0.000 0.967 222 A HN 0.140 nan 8.150 nan 0.000 0.512 223 L N -0.484 120.614 121.223 -0.208 0.000 2.187 223 L HA -0.205 4.135 4.340 0.000 0.000 0.213 223 L C 2.430 179.217 176.870 -0.138 0.000 1.100 223 L CA 1.618 56.365 54.840 -0.155 0.000 0.765 223 L CB -0.770 41.256 42.059 -0.055 0.000 0.904 223 L HN 0.745 nan 8.230 nan 0.000 0.437 224 F N 1.273 121.207 119.950 -0.026 0.000 2.250 224 F HA -0.175 4.352 4.527 0.000 0.000 0.301 224 F C 2.178 177.967 175.800 -0.018 0.000 1.077 224 F CA 0.819 58.807 58.000 -0.020 0.000 1.348 224 F CB -0.734 38.256 39.000 -0.017 0.000 1.040 224 F HN 0.063 nan 8.300 nan 0.000 0.509 225 R N 0.008 120.070 120.500 -0.730 0.000 2.546 225 R HA 0.270 4.610 4.340 0.000 0.000 0.320 225 R C -0.310 175.841 176.300 -0.249 0.000 1.021 225 R CA -0.194 55.680 56.100 -0.377 0.000 1.088 225 R CB -0.106 29.902 30.300 -0.487 0.000 1.278 225 R HN 0.245 nan 8.270 nan 0.000 0.557 226 Q N 1.593 121.261 119.800 -0.220 0.000 2.965 226 Q HA 0.213 4.553 4.340 0.000 0.000 0.288 226 Q C -2.079 173.867 176.000 -0.090 0.000 0.974 226 Q CA -1.944 53.770 55.803 -0.147 0.000 0.849 226 Q CB 1.849 30.483 28.738 -0.174 0.000 1.280 226 Q HN 0.125 nan 8.270 nan 0.000 0.441 227 P HA -0.188 nan 4.420 nan 0.000 0.215 227 P C 0.450 177.731 177.300 -0.030 0.000 1.153 227 P CA 1.194 64.276 63.100 -0.029 0.000 0.853 227 P CB 0.618 32.310 31.700 -0.013 0.000 0.788 228 D N 0.030 120.410 120.400 -0.033 0.000 2.084 228 D HA -0.095 4.545 4.640 0.000 0.000 0.194 228 D C 2.251 178.524 176.300 -0.046 0.000 0.990 228 D CA 0.963 54.946 54.000 -0.030 0.000 0.826 228 D CB -0.893 39.893 40.800 -0.023 0.000 0.971 228 D HN 0.162 nan 8.370 nan 0.000 0.453 229 L N 0.263 121.446 121.223 -0.068 0.000 2.083 229 L HA -0.136 4.204 4.340 0.000 0.000 0.209 229 L C 2.637 179.463 176.870 -0.072 0.000 1.083 229 L CA 0.885 55.671 54.840 -0.090 0.000 0.752 229 L CB -0.333 41.653 42.059 -0.121 0.000 0.899 229 L HN 0.009 nan 8.230 nan 0.000 0.433 230 R N 0.182 120.646 120.500 -0.059 0.000 2.096 230 R HA -0.199 4.141 4.340 0.000 0.000 0.240 230 R C 2.173 178.459 176.300 -0.023 0.000 1.139 230 R CA 1.652 57.729 56.100 -0.038 0.000 0.952 230 R CB -0.070 30.215 30.300 -0.025 0.000 0.854 230 R HN 0.316 nan 8.270 nan 0.000 0.436 231 E N 0.028 120.217 120.200 -0.017 0.000 2.268 231 E HA -0.169 4.181 4.350 0.000 0.000 0.195 231 E C 1.779 178.380 176.600 0.000 0.000 0.995 231 E CA 0.980 57.379 56.400 -0.003 0.000 0.836 231 E CB -0.076 29.625 29.700 0.002 0.000 0.763 231 E HN 0.490 nan 8.360 nan 0.000 0.491 232 M N 0.290 119.878 119.600 -0.021 0.000 2.619 232 M HA -0.022 4.458 4.480 0.000 0.000 0.251 232 M C 1.123 177.418 176.300 -0.009 0.000 1.106 232 M CA 0.097 55.383 55.300 -0.024 0.000 1.086 232 M CB -0.042 32.512 32.600 -0.077 0.000 1.465 232 M HN -0.154 nan 8.290 nan 0.000 0.506 233 R N 2.246 122.741 120.500 -0.009 0.000 2.502 233 R HA -0.079 4.261 4.340 0.000 0.000 0.292 233 R C -0.661 175.667 176.300 0.047 0.000 0.998 233 R CA 0.523 56.629 56.100 0.009 0.000 1.056 233 R CB 0.236 30.538 30.300 0.003 0.000 0.939 233 R HN -0.070 nan 8.270 nan 0.000 0.411 234 D N 3.900 124.345 120.400 0.075 0.000 2.472 234 D HA 0.069 4.709 4.640 0.000 0.000 0.234 234 D C 0.433 176.756 176.300 0.038 0.000 1.088 234 D CA -0.264 53.779 54.000 0.072 0.000 0.882 234 D CB 1.327 42.178 40.800 0.086 0.000 1.037 234 D HN 0.581 nan 8.370 nan 0.000 0.520 235 Q N 1.453 121.276 119.800 0.038 0.000 2.170 235 Q HA -0.134 4.206 4.340 0.000 0.000 0.203 235 Q C 1.751 177.764 176.000 0.021 0.000 0.976 235 Q CA 1.286 57.109 55.803 0.033 0.000 0.858 235 Q CB -0.126 28.633 28.738 0.035 0.000 0.907 235 Q HN 0.610 nan 8.270 nan 0.000 0.433 236 S N 0.549 116.257 115.700 0.013 0.000 2.465 236 S HA -0.134 4.336 4.470 0.000 0.000 0.241 236 S C 1.657 176.243 174.600 -0.023 0.000 1.000 236 S CA 0.713 58.916 58.200 0.005 0.000 0.964 236 S CB 0.002 63.209 63.200 0.011 0.000 0.763 236 S HN 0.236 nan 8.310 nan 0.000 0.512 237 Q N 0.612 120.366 119.800 -0.077 0.000 2.432 237 Q HA 0.286 4.626 4.340 0.000 0.000 0.205 237 Q C 0.188 176.176 176.000 -0.019 0.000 0.945 237 Q CA 0.681 56.403 55.803 -0.134 0.000 0.924 237 Q CB 0.024 28.460 28.738 -0.502 0.000 1.016 237 Q HN 0.644 nan 8.270 nan 0.000 0.503 238 E N 0.615 120.825 120.200 0.018 0.000 2.299 238 E HA 0.133 4.483 4.350 0.000 0.000 0.260 238 E C -0.795 175.837 176.600 0.054 0.000 0.944 238 E CA -0.717 55.710 56.400 0.045 0.000 0.815 238 E CB 1.048 30.783 29.700 0.058 0.000 1.252 238 E HN -0.045 nan 8.360 nan 0.000 0.418 239 D N 2.332 122.776 120.400 0.073 0.000 2.487 239 D HA -0.019 4.621 4.640 0.000 0.000 0.243 239 D C -1.425 174.932 176.300 0.096 0.000 1.154 239 D CA -1.247 52.810 54.000 0.095 0.000 0.876 239 D CB 0.880 41.765 40.800 0.141 0.000 1.161 239 D HN 0.001 nan 8.370 nan 0.000 0.478 240 P HA -0.136 nan 4.420 nan 0.000 0.222 240 P C 1.075 178.412 177.300 0.062 0.000 1.147 240 P CA 0.822 63.958 63.100 0.060 0.000 0.790 240 P CB 0.275 32.001 31.700 0.043 0.000 0.780 241 R N 0.203 120.740 120.500 0.062 0.000 2.152 241 R HA -0.098 4.242 4.340 0.000 0.000 0.232 241 R C 2.358 178.706 176.300 0.078 0.000 1.117 241 R CA 1.115 57.210 56.100 -0.010 0.000 0.981 241 R CB -0.353 29.854 30.300 -0.156 0.000 0.870 241 R HN 0.389 nan 8.270 nan 0.000 0.451 242 E N 0.566 120.880 120.200 0.191 0.000 2.017 242 E HA -0.170 4.180 4.350 0.000 0.000 0.193 242 E C 2.116 178.801 176.600 0.142 0.000 0.997 242 E CA 1.243 57.772 56.400 0.216 0.000 0.804 242 E CB -0.145 29.663 29.700 0.182 0.000 0.757 242 E HN 0.347 nan 8.360 nan 0.000 0.448 243 A N 1.237 124.119 122.820 0.104 0.000 1.972 243 A HA -0.258 4.062 4.320 0.000 0.000 0.219 243 A C 2.100 179.741 177.584 0.094 0.000 1.169 243 A CA 1.442 53.529 52.037 0.084 0.000 0.635 243 A CB -0.474 18.564 19.000 0.063 0.000 0.810 243 A HN 0.202 nan 8.150 nan 0.000 0.446 244 Q N -0.679 119.179 119.800 0.097 0.000 2.030 244 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 244 Q C 2.370 178.490 176.000 0.200 0.000 0.986 244 Q CA 1.672 57.552 55.803 0.128 0.000 0.843 244 Q CB -0.333 28.447 28.738 0.070 0.000 0.904 244 Q HN 0.653 nan 8.270 nan 0.000 0.420 245 A N 0.681 123.586 122.820 0.142 0.000 1.877 245 A HA -0.171 4.149 4.320 0.000 0.000 0.216 245 A C 2.269 179.980 177.584 0.211 0.000 1.186 245 A CA 1.794 53.935 52.037 0.174 0.000 0.620 245 A CB -1.014 18.077 19.000 0.151 0.000 0.822 245 A HN 0.531 nan 8.150 nan 0.000 0.443 246 A N -0.444 122.470 122.820 0.156 0.000 1.917 246 A HA -0.276 4.044 4.320 0.000 0.000 0.219 246 A C 2.068 179.695 177.584 0.072 0.000 1.182 246 A CA 1.837 53.942 52.037 0.114 0.000 0.633 246 A CB -0.689 18.362 19.000 0.085 0.000 0.819 246 A HN 0.695 nan 8.150 nan 0.000 0.448 247 Q N -2.341 117.485 119.800 0.044 0.000 2.291 247 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 247 Q C 1.280 177.119 176.000 -0.270 0.000 0.976 247 Q CA 1.270 57.005 55.803 -0.114 0.000 0.875 247 Q CB -0.190 28.446 28.738 -0.170 0.000 0.927 247 Q HN 0.914 nan 8.270 nan 0.000 0.450 248 W N 0.723 122.030 121.300 0.012 0.000 3.278 248 W HA 0.135 4.795 4.660 0.000 0.000 0.308 248 W C -0.302 176.225 176.519 0.012 0.000 1.253 248 W CA -0.106 57.244 57.345 0.008 0.000 1.759 248 W CB 0.680 30.141 29.460 0.001 0.000 1.093 248 W HN 0.064 nan 8.180 nan 0.000 0.648 249 E N 0.264 120.561 120.200 0.163 0.000 2.358 249 E HA -0.207 4.143 4.350 0.000 0.000 0.246 249 E C -0.821 175.864 176.600 0.142 0.000 1.127 249 E CA 0.204 56.677 56.400 0.121 0.000 0.726 249 E CB -1.894 27.859 29.700 0.089 0.000 1.272 249 E HN 0.232 nan 8.360 nan 0.000 0.390 250 L N 0.128 121.447 121.223 0.160 0.000 2.388 250 L HA 0.526 4.866 4.340 0.000 0.000 0.264 250 L C 0.206 177.175 176.870 0.164 0.000 0.998 250 L CA -1.038 53.883 54.840 0.134 0.000 0.817 250 L CB 1.710 43.843 42.059 0.123 0.000 1.338 250 L HN -0.009 nan 8.230 nan 0.000 0.414 251 N N 1.698 120.503 118.700 0.176 0.000 2.511 251 N HA 0.259 4.999 4.740 0.000 0.000 0.249 251 N C -1.600 174.143 175.510 0.388 0.000 0.971 251 N CA -0.288 52.940 53.050 0.296 0.000 0.938 251 N CB 1.767 40.500 38.487 0.410 0.000 1.131 251 N HN 0.439 nan 8.380 nan 0.000 0.505 252 Y N 2.149 122.576 120.300 0.211 0.000 2.360 252 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 252 Y C -0.801 175.230 175.900 0.218 0.000 1.039 252 Y CA -0.610 57.609 58.100 0.199 0.000 1.109 252 Y CB 1.103 39.623 38.460 0.101 0.000 1.201 252 Y HN 0.135 nan 8.280 nan 0.000 0.458 253 V N 6.026 125.674 119.914 -0.443 0.000 2.532 253 V HA 0.542 4.662 4.120 0.000 0.000 0.294 253 V C -0.313 175.408 176.094 -0.621 0.000 1.036 253 V CA -0.959 61.111 62.300 -0.382 0.000 0.876 253 V CB 1.138 32.857 31.823 -0.174 0.000 1.012 253 V HN 1.032 nan 8.190 nan 0.000 0.432 254 A N 5.142 127.605 122.820 -0.596 0.000 2.498 254 A HA 0.681 5.001 4.320 0.000 0.000 0.239 254 A C -0.465 177.040 177.584 -0.132 0.000 1.068 254 A CA 0.459 52.309 52.037 -0.311 0.000 0.766 254 A CB 0.317 19.311 19.000 -0.010 0.000 1.003 254 A HN 0.690 nan 8.150 nan 0.000 0.497 255 L N 0.331 121.513 121.223 -0.069 0.000 2.305 255 L HA 0.435 4.775 4.340 0.000 0.000 0.261 255 L C 1.563 178.436 176.870 0.006 0.000 1.100 255 L CA 0.068 54.893 54.840 -0.025 0.000 1.073 255 L CB 0.783 42.833 42.059 -0.015 0.000 1.656 255 L HN 0.866 nan 8.230 nan 0.000 0.536 256 D N -0.937 119.471 120.400 0.012 0.000 2.269 256 D HA 0.052 4.692 4.640 0.000 0.000 0.220 256 D C 0.973 177.289 176.300 0.027 0.000 0.962 256 D CA 0.688 54.701 54.000 0.022 0.000 0.884 256 D CB -0.479 40.332 40.800 0.019 0.000 1.023 256 D HN 0.479 nan 8.370 nan 0.000 0.484 257 G N 1.558 110.373 108.800 0.025 0.000 2.492 257 G HA2 -0.132 3.828 3.960 0.000 0.000 0.353 257 G HA3 -0.132 3.828 3.960 0.000 0.000 0.353 257 G C 0.738 175.659 174.900 0.035 0.000 1.297 257 G CA 0.601 45.718 45.100 0.029 0.000 1.192 257 G HN 0.488 nan 8.290 nan 0.000 0.677 258 N N -1.734 116.987 118.700 0.035 0.000 2.143 258 N HA 0.071 4.811 4.740 0.000 0.000 0.222 258 N C -0.010 175.524 175.510 0.041 0.000 1.264 258 N CA -0.121 52.953 53.050 0.039 0.000 0.897 258 N CB 0.565 39.072 38.487 0.034 0.000 1.092 258 N HN 0.393 nan 8.380 nan 0.000 0.516 259 I N 1.626 122.219 120.570 0.038 0.000 2.337 259 I HA 0.352 4.522 4.170 0.000 0.000 0.285 259 I C 0.581 176.717 176.117 0.032 0.000 1.041 259 I CA -0.969 60.352 61.300 0.036 0.000 1.199 259 I CB 1.261 39.281 38.000 0.033 0.000 1.370 259 I HN -0.017 nan 8.210 nan 0.000 0.470 260 G N 5.384 114.205 108.800 0.035 0.000 2.441 260 G HA2 0.285 4.245 3.960 0.000 0.000 0.243 260 G HA3 0.285 4.245 3.960 0.000 0.000 0.243 260 G C -0.545 174.345 174.900 -0.016 0.000 1.281 260 G CA -0.044 45.069 45.100 0.022 0.000 0.854 260 G HN 0.650 nan 8.290 nan 0.000 0.560 261 C N 2.706 121.983 119.300 -0.039 0.000 2.408 261 C HA 0.693 5.153 4.460 0.000 0.000 0.321 261 C C 0.194 175.101 174.990 -0.139 0.000 1.245 261 C CA -0.661 58.311 59.018 -0.076 0.000 1.523 261 C CB 0.747 28.450 27.740 -0.060 0.000 2.178 261 C HN 0.814 nan 8.230 nan 0.000 0.488 262 M N 4.240 123.739 119.600 -0.168 0.000 2.197 262 M HA 0.787 5.267 4.480 0.000 0.000 0.301 262 M C -1.659 174.543 176.300 -0.163 0.000 0.987 262 M CA -0.047 55.124 55.300 -0.215 0.000 0.921 262 M CB 0.967 33.375 32.600 -0.321 0.000 1.569 262 M HN 0.565 nan 8.290 nan 0.000 0.431 263 V N 3.530 123.340 119.914 -0.173 0.000 3.147 263 V HA 0.546 4.666 4.120 0.000 0.000 0.306 263 V C -1.072 174.955 176.094 -0.112 0.000 1.209 263 V CA -1.076 61.153 62.300 -0.117 0.000 1.023 263 V CB 2.531 34.283 31.823 -0.118 0.000 1.059 263 V HN 0.920 nan 8.190 nan 0.000 0.435 264 N N 1.511 120.182 118.700 -0.048 0.000 2.408 264 N HA 0.708 5.448 4.740 0.000 0.000 0.280 264 N C -0.118 175.380 175.510 -0.021 0.000 1.002 264 N CA 0.245 53.278 53.050 -0.027 0.000 0.907 264 N CB 1.781 40.275 38.487 0.012 0.000 1.161 264 N HN 1.541 nan 8.380 nan 0.000 0.488 265 G N -0.230 108.558 108.800 -0.020 0.000 3.067 265 G HA2 0.245 4.205 3.960 0.000 0.000 0.686 265 G HA3 0.245 4.205 3.960 0.000 0.000 0.686 265 G C 0.410 175.322 174.900 0.021 0.000 1.119 265 G CA -0.264 44.838 45.100 0.003 0.000 0.790 265 G HN 0.876 nan 8.290 nan 0.000 0.605 266 A N 1.265 124.146 122.820 0.103 0.000 1.929 266 A HA 0.386 4.706 4.320 0.000 0.000 0.216 266 A C 2.719 180.431 177.584 0.213 0.000 1.176 266 A CA 2.358 54.554 52.037 0.264 0.000 0.628 266 A CB -0.655 18.505 19.000 0.267 0.000 0.816 266 A HN 2.253 nan 8.150 nan 0.000 0.444 267 G N -0.310 108.550 108.800 0.100 0.000 2.402 267 G HA2 -0.096 3.864 3.960 0.000 0.000 0.216 267 G HA3 -0.096 3.864 3.960 0.000 0.000 0.216 267 G C 1.440 176.370 174.900 0.050 0.000 1.162 267 G CA 1.136 46.274 45.100 0.063 0.000 0.777 267 G HN 0.403 nan 8.290 nan 0.000 0.539 268 L N 1.272 122.509 121.223 0.022 0.000 2.141 268 L HA 0.252 4.592 4.340 0.000 0.000 0.209 268 L C 3.021 179.901 176.870 0.018 0.000 1.094 268 L CA 1.636 56.482 54.840 0.009 0.000 0.763 268 L CB -0.671 41.385 42.059 -0.006 0.000 0.908 268 L HN 0.246 nan 8.230 nan 0.000 0.437 269 A N -0.696 122.128 122.820 0.007 0.000 1.845 269 A HA -0.251 4.069 4.320 0.000 0.000 0.215 269 A C 2.290 179.929 177.584 0.092 0.000 1.195 269 A CA 2.179 54.184 52.037 -0.052 0.000 0.616 269 A CB -0.561 18.257 19.000 -0.305 0.000 0.832 269 A HN 0.439 nan 8.150 nan 0.000 0.443 270 M N -0.573 119.157 119.600 0.217 0.000 2.080 270 M HA -0.142 4.338 4.480 0.000 0.000 0.260 270 M C 2.303 178.659 176.300 0.094 0.000 1.068 270 M CA 1.608 57.016 55.300 0.180 0.000 1.109 270 M CB -0.683 31.999 32.600 0.137 0.000 1.342 270 M HN 0.538 nan 8.290 nan 0.000 0.405 271 G N -0.817 108.025 108.800 0.070 0.000 2.450 271 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 271 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 271 G C 1.446 176.378 174.900 0.053 0.000 1.130 271 G CA 1.516 46.646 45.100 0.050 0.000 0.760 271 G HN 0.378 nan 8.290 nan 0.000 0.557 272 T N 1.148 115.731 114.554 0.048 0.000 2.674 272 T HA -0.094 4.256 4.350 0.000 0.000 0.265 272 T C 2.529 177.258 174.700 0.048 0.000 1.039 272 T CA 1.428 63.554 62.100 0.043 0.000 1.150 272 T CB -0.231 68.647 68.868 0.017 0.000 0.864 272 T HN 0.205 nan 8.240 nan 0.000 0.427 273 M N 1.120 120.750 119.600 0.050 0.000 2.082 273 M HA -0.173 4.307 4.480 0.000 0.000 0.258 273 M C 2.053 178.385 176.300 0.052 0.000 1.069 273 M CA 1.667 56.999 55.300 0.054 0.000 1.102 273 M CB -0.492 32.153 32.600 0.075 0.000 1.336 273 M HN 0.094 nan 8.290 nan 0.000 0.404 274 D N 0.207 120.637 120.400 0.051 0.000 2.178 274 D HA -0.127 4.513 4.640 0.000 0.000 0.201 274 D C 1.805 178.132 176.300 0.045 0.000 0.980 274 D CA 1.138 55.161 54.000 0.039 0.000 0.842 274 D CB -0.295 40.524 40.800 0.031 0.000 0.948 274 D HN 0.411 nan 8.370 nan 0.000 0.472 275 I N -0.031 120.583 120.570 0.072 0.000 2.353 275 I HA -0.193 3.977 4.170 0.000 0.000 0.248 275 I C 2.042 178.263 176.117 0.174 0.000 1.119 275 I CA 0.553 61.929 61.300 0.126 0.000 1.417 275 I CB 0.244 38.333 38.000 0.148 0.000 1.078 275 I HN -0.191 nan 8.210 nan 0.000 0.421 276 V N 1.116 121.100 119.914 0.116 0.000 2.490 276 V HA -0.292 3.828 4.120 0.000 0.000 0.250 276 V C 2.462 178.611 176.094 0.091 0.000 1.061 276 V CA 1.927 64.292 62.300 0.107 0.000 1.064 276 V CB -0.636 31.225 31.823 0.064 0.000 0.670 276 V HN 0.371 nan 8.190 nan 0.000 0.461 277 K N 0.166 120.601 120.400 0.058 0.000 2.025 277 K HA -0.134 4.186 4.320 0.000 0.000 0.207 277 K C 1.878 178.481 176.600 0.004 0.000 1.049 277 K CA 1.477 57.783 56.287 0.031 0.000 0.933 277 K CB -0.714 31.797 32.500 0.019 0.000 0.714 277 K HN 0.269 nan 8.250 nan 0.000 0.438 278 L N 0.858 122.063 121.223 -0.030 0.000 2.079 278 L HA -0.165 4.175 4.340 0.000 0.000 0.210 278 L C 1.263 177.990 176.870 -0.239 0.000 1.081 278 L CA 1.812 56.565 54.840 -0.145 0.000 0.752 278 L CB -0.466 41.466 42.059 -0.211 0.000 0.896 278 L HN 0.386 nan 8.230 nan 0.000 0.433 279 H N -0.641 118.437 119.070 0.013 0.000 2.660 279 H HA 0.288 4.845 4.556 0.000 0.000 0.310 279 H C 1.430 176.765 175.328 0.012 0.000 1.080 279 H CA 0.577 56.632 56.048 0.012 0.000 1.145 279 H CB -0.391 29.379 29.762 0.013 0.000 1.432 279 H HN 0.427 nan 8.280 nan 0.000 0.542 280 G N 0.528 109.361 108.800 0.055 0.000 2.155 280 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 280 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 280 G C 0.840 175.769 174.900 0.049 0.000 0.983 280 G CA 0.275 45.402 45.100 0.044 0.000 0.676 280 G HN 0.708 nan 8.290 nan 0.000 0.528 281 G N -1.026 107.811 108.800 0.062 0.000 2.547 281 G HA2 0.574 4.534 3.960 0.000 0.000 0.291 281 G HA3 0.574 4.534 3.960 0.000 0.000 0.291 281 G C -0.442 174.481 174.900 0.038 0.000 1.211 281 G CA -0.075 45.056 45.100 0.052 0.000 0.950 281 G HN 0.312 nan 8.290 nan 0.000 0.504 282 E N 0.706 120.927 120.200 0.035 0.000 2.580 282 E HA 0.335 4.685 4.350 0.000 0.000 0.248 282 E C -2.444 174.175 176.600 0.031 0.000 1.018 282 E CA -2.097 54.321 56.400 0.030 0.000 0.775 282 E CB 1.826 31.543 29.700 0.027 0.000 1.378 282 E HN 0.200 nan 8.360 nan 0.000 0.401 283 P HA 0.018 nan 4.420 nan 0.000 0.267 283 P C -0.005 177.312 177.300 0.027 0.000 1.209 283 P CA 0.131 63.249 63.100 0.030 0.000 0.763 283 P CB 1.659 33.379 31.700 0.034 0.000 0.816 284 A N 3.916 126.755 122.820 0.031 0.000 2.072 284 A HA 0.033 4.353 4.320 0.000 0.000 0.216 284 A C 0.927 178.523 177.584 0.021 0.000 1.156 284 A CA 0.729 52.787 52.037 0.036 0.000 0.701 284 A CB -0.364 18.669 19.000 0.054 0.000 0.816 284 A HN 0.798 nan 8.150 nan 0.000 0.458 285 N N -2.427 116.279 118.700 0.010 0.000 3.227 285 N HA 0.262 5.002 4.740 0.000 0.000 0.241 285 N C -1.510 174.003 175.510 0.005 0.000 1.480 285 N CA -0.540 52.481 53.050 -0.048 0.000 0.886 285 N CB 0.643 39.099 38.487 -0.051 0.000 1.406 285 N HN 0.094 nan 8.380 nan 0.000 0.514 286 F N 1.172 121.003 119.950 -0.199 0.000 2.482 286 F HA 0.729 5.256 4.527 0.000 0.000 0.331 286 F C -1.455 174.284 175.800 -0.102 0.000 1.115 286 F CA -0.792 57.136 58.000 -0.121 0.000 0.955 286 F CB 1.129 40.057 39.000 -0.120 0.000 1.136 286 F HN 0.488 nan 8.300 nan 0.000 0.452 287 L N 6.553 127.406 121.223 -0.616 0.000 2.580 287 L HA 0.386 4.726 4.340 0.000 0.000 0.266 287 L C -2.100 174.406 176.870 -0.606 0.000 0.955 287 L CA -0.367 54.266 54.840 -0.345 0.000 0.886 287 L CB 1.236 43.276 42.059 -0.032 0.000 1.263 287 L HN 0.810 nan 8.230 nan 0.000 0.406 288 D N 3.788 123.845 120.400 -0.572 0.000 2.381 288 D HA 0.407 5.047 4.640 0.000 0.000 0.235 288 D C 0.678 176.901 176.300 -0.129 0.000 1.068 288 D CA -0.500 53.269 54.000 -0.386 0.000 0.832 288 D CB 1.738 42.356 40.800 -0.303 0.000 1.101 288 D HN 0.291 nan 8.370 nan 0.000 0.515 289 V N 4.265 124.117 119.914 -0.103 0.000 2.379 289 V HA 0.025 4.146 4.120 0.000 0.000 0.245 289 V C 2.516 178.613 176.094 0.004 0.000 1.044 289 V CA 1.677 63.955 62.300 -0.038 0.000 1.036 289 V CB -1.173 30.622 31.823 -0.046 0.000 0.664 289 V HN 0.959 nan 8.190 nan 0.000 0.453 290 G N 0.271 109.070 108.800 -0.001 0.000 3.417 290 G HA2 -0.354 3.606 3.960 0.000 0.000 0.234 290 G HA3 -0.354 3.606 3.960 0.000 0.000 0.234 290 G C 0.817 175.737 174.900 0.033 0.000 1.797 290 G CA 1.025 46.138 45.100 0.022 0.000 1.928 290 G HN 1.014 nan 8.290 nan 0.000 0.804 291 G N 0.309 109.135 108.800 0.044 0.000 2.444 291 G HA2 0.623 4.583 3.960 0.000 0.000 0.268 291 G HA3 0.623 4.583 3.960 0.000 0.000 0.268 291 G C 0.797 175.727 174.900 0.049 0.000 1.203 291 G CA 0.383 45.512 45.100 0.048 0.000 0.835 291 G HN 1.327 nan 8.290 nan 0.000 0.543 292 G N 0.136 108.963 108.800 0.045 0.000 2.164 292 G HA2 0.365 4.325 3.960 0.000 0.000 0.259 292 G HA3 0.365 4.325 3.960 0.000 0.000 0.259 292 G C 1.082 176.013 174.900 0.052 0.000 0.894 292 G CA 0.424 45.551 45.100 0.045 0.000 0.961 292 G HN 1.418 nan 8.290 nan 0.000 0.369 293 A N 3.714 126.559 122.820 0.042 0.000 2.253 293 A HA 0.330 4.650 4.320 0.000 0.000 0.225 293 A C 1.737 179.347 177.584 0.044 0.000 1.521 293 A CA 0.757 52.817 52.037 0.038 0.000 1.494 293 A CB -1.243 17.772 19.000 0.025 0.000 0.804 293 A HN 1.555 nan 8.150 nan 0.000 0.614 294 T N -2.540 112.050 114.554 0.059 0.000 2.779 294 T HA -0.065 4.285 4.350 0.000 0.000 0.348 294 T C 1.288 176.019 174.700 0.052 0.000 1.090 294 T CA 0.558 62.695 62.100 0.061 0.000 1.111 294 T CB 0.544 69.464 68.868 0.086 0.000 1.026 294 T HN 0.425 nan 8.240 nan 0.000 0.547 295 K N 1.186 121.612 120.400 0.044 0.000 2.032 295 K HA -0.182 4.138 4.320 0.000 0.000 0.209 295 K C 1.996 178.605 176.600 0.015 0.000 1.048 295 K CA 2.264 58.570 56.287 0.031 0.000 0.927 295 K CB -0.577 31.938 32.500 0.024 0.000 0.712 295 K HN 0.834 nan 8.250 nan 0.000 0.441 296 E N 0.305 120.520 120.200 0.025 0.000 2.110 296 E HA -0.116 4.234 4.350 0.000 0.000 0.193 296 E C 2.164 178.677 176.600 -0.145 0.000 0.988 296 E CA 0.961 57.344 56.400 -0.028 0.000 0.804 296 E CB -0.138 29.620 29.700 0.095 0.000 0.745 296 E HN 0.203 nan 8.360 nan 0.000 0.458 297 R N 0.477 120.972 120.500 -0.009 0.000 2.081 297 R HA -0.068 4.272 4.340 0.000 0.000 0.235 297 R C 2.326 178.569 176.300 -0.096 0.000 1.131 297 R CA 1.093 57.182 56.100 -0.018 0.000 0.960 297 R CB -0.849 29.520 30.300 0.114 0.000 0.856 297 R HN 0.184 nan 8.270 nan 0.000 0.436 298 V N 0.703 120.597 119.914 -0.033 0.000 2.515 298 V HA -0.187 3.933 4.120 0.000 0.000 0.250 298 V C 2.236 178.372 176.094 0.071 0.000 1.058 298 V CA 1.986 64.290 62.300 0.007 0.000 1.064 298 V CB -0.637 31.237 31.823 0.085 0.000 0.675 298 V HN 0.354 nan 8.190 nan 0.000 0.461 299 T N -0.699 113.852 114.554 -0.004 0.000 2.708 299 T HA -0.166 4.184 4.350 0.000 0.000 0.266 299 T C 1.946 176.571 174.700 -0.126 0.000 1.037 299 T CA 1.324 63.412 62.100 -0.020 0.000 1.146 299 T CB -0.221 68.585 68.868 -0.103 0.000 0.865 299 T HN 0.382 nan 8.240 nan 0.000 0.435 300 E N 1.169 121.152 120.200 -0.362 0.000 2.058 300 E HA -0.081 4.269 4.350 0.000 0.000 0.194 300 E C 2.570 178.990 176.600 -0.300 0.000 0.997 300 E CA 1.233 57.312 56.400 -0.535 0.000 0.801 300 E CB -0.607 28.426 29.700 -1.113 0.000 0.746 300 E HN 0.477 nan 8.360 nan 0.000 0.450 301 A N 0.626 123.312 122.820 -0.224 0.000 1.873 301 A HA -0.214 4.106 4.320 0.000 0.000 0.218 301 A C 2.161 179.628 177.584 -0.196 0.000 1.193 301 A CA 1.629 53.542 52.037 -0.207 0.000 0.629 301 A CB -1.012 17.843 19.000 -0.242 0.000 0.826 301 A HN 0.202 nan 8.150 nan 0.000 0.447 302 F N 0.165 120.036 119.950 -0.131 0.000 2.102 302 F HA -0.147 4.380 4.527 0.000 0.000 0.298 302 F C 2.370 178.100 175.800 -0.115 0.000 1.105 302 F CA 1.980 59.920 58.000 -0.101 0.000 1.239 302 F CB -0.306 38.640 39.000 -0.090 0.000 0.991 302 F HN 0.155 nan 8.300 nan 0.000 0.474 303 K N 0.182 120.607 120.400 0.043 0.000 2.020 303 K HA -0.208 4.112 4.320 0.000 0.000 0.212 303 K C 2.070 178.617 176.600 -0.088 0.000 1.050 303 K CA 1.992 58.255 56.287 -0.039 0.000 0.929 303 K CB -0.565 31.873 32.500 -0.103 0.000 0.714 303 K HN 0.238 nan 8.250 nan 0.000 0.443 304 I N 1.063 121.531 120.570 -0.170 0.000 2.127 304 I HA -0.315 3.855 4.170 0.000 0.000 0.241 304 I C 2.348 178.292 176.117 -0.287 0.000 1.075 304 I CA 1.331 62.453 61.300 -0.296 0.000 1.334 304 I CB -0.305 37.441 38.000 -0.422 0.000 1.040 304 I HN 0.162 nan 8.210 nan 0.000 0.405 305 I N 0.525 120.995 120.570 -0.166 0.000 2.127 305 I HA -0.312 3.858 4.170 0.000 0.000 0.241 305 I C 2.312 178.450 176.117 0.034 0.000 1.075 305 I CA 1.712 63.003 61.300 -0.015 0.000 1.334 305 I CB -0.373 37.616 38.000 -0.018 0.000 1.040 305 I HN 0.225 nan 8.210 nan 0.000 0.405 306 L N 0.645 121.895 121.223 0.046 0.000 2.465 306 L HA -0.092 4.248 4.340 0.000 0.000 0.224 306 L C 2.422 179.309 176.870 0.029 0.000 1.145 306 L CA 0.745 55.622 54.840 0.062 0.000 0.834 306 L CB -0.570 41.544 42.059 0.091 0.000 0.944 306 L HN 0.322 nan 8.230 nan 0.000 0.451 307 S N -1.501 114.197 115.700 -0.004 0.000 2.595 307 S HA -0.124 4.346 4.470 0.000 0.000 0.235 307 S C 0.483 175.095 174.600 0.020 0.000 0.974 307 S CA 0.203 58.397 58.200 -0.010 0.000 0.942 307 S CB -0.564 62.607 63.200 -0.049 0.000 0.766 307 S HN 0.416 nan 8.310 nan 0.000 0.536 308 D N 0.385 120.812 120.400 0.044 0.000 2.381 308 D HA 0.359 4.999 4.640 0.000 0.000 0.235 308 D C 0.062 176.394 176.300 0.053 0.000 1.068 308 D CA -0.620 53.419 54.000 0.064 0.000 0.832 308 D CB 1.447 42.310 40.800 0.105 0.000 1.101 308 D HN -0.128 nan 8.370 nan 0.000 0.515 309 D N 2.407 122.833 120.400 0.043 0.000 2.158 309 D HA -0.179 4.461 4.640 0.000 0.000 0.197 309 D C 1.473 177.795 176.300 0.038 0.000 0.995 309 D CA 1.075 55.096 54.000 0.035 0.000 0.846 309 D CB 0.246 41.063 40.800 0.029 0.000 0.941 309 D HN 0.397 nan 8.370 nan 0.000 0.456 310 K N 0.461 120.887 120.400 0.043 0.000 2.281 310 K HA -0.025 4.295 4.320 0.000 0.000 0.203 310 K C 0.415 177.041 176.600 0.043 0.000 1.046 310 K CA 0.117 56.429 56.287 0.041 0.000 0.938 310 K CB -0.731 31.794 32.500 0.043 0.000 0.737 310 K HN 0.146 nan 8.250 nan 0.000 0.458 311 V N 3.454 123.399 119.914 0.051 0.000 2.425 311 V HA -0.018 4.102 4.120 0.000 0.000 0.276 311 V C 1.161 177.284 176.094 0.048 0.000 1.017 311 V CA 0.474 62.807 62.300 0.055 0.000 1.062 311 V CB 0.468 32.332 31.823 0.069 0.000 0.997 311 V HN 0.127 nan 8.190 nan 0.000 0.476 312 K N 3.323 123.749 120.400 0.044 0.000 2.387 312 K HA 0.595 4.915 4.320 0.000 0.000 0.203 312 K C 0.088 176.712 176.600 0.040 0.000 1.030 312 K CA 0.328 56.638 56.287 0.037 0.000 1.099 312 K CB 1.355 33.873 32.500 0.030 0.000 0.863 312 K HN 0.760 nan 8.250 nan 0.000 0.529 313 A N -0.138 122.713 122.820 0.050 0.000 2.581 313 A HA 0.517 4.837 4.320 0.000 0.000 0.294 313 A C -1.597 176.029 177.584 0.069 0.000 1.035 313 A CA -0.612 51.459 52.037 0.056 0.000 0.684 313 A CB 1.196 20.220 19.000 0.041 0.000 1.282 313 A HN -0.137 nan 8.150 nan 0.000 0.417 314 V N 1.921 121.890 119.914 0.092 0.000 2.483 314 V HA 0.555 4.675 4.120 0.000 0.000 0.297 314 V C -0.760 175.368 176.094 0.057 0.000 1.027 314 V CA -0.491 61.860 62.300 0.085 0.000 0.855 314 V CB 1.417 33.346 31.823 0.177 0.000 0.995 314 V HN 0.979 nan 8.190 nan 0.000 0.424 315 L N 6.921 128.152 121.223 0.012 0.000 2.275 315 L HA 0.673 5.013 4.340 0.000 0.000 0.288 315 L C -0.431 176.419 176.870 -0.033 0.000 1.046 315 L CA 0.165 55.006 54.840 0.002 0.000 0.805 315 L CB 1.566 43.626 42.059 0.001 0.000 1.193 315 L HN 0.430 nan 8.230 nan 0.000 0.426 316 V N 5.381 125.284 119.914 -0.018 0.000 2.357 316 V HA 0.457 4.577 4.120 0.000 0.000 0.284 316 V C -0.478 175.605 176.094 -0.019 0.000 1.018 316 V CA -0.600 61.674 62.300 -0.044 0.000 0.841 316 V CB 1.328 33.145 31.823 -0.010 0.000 0.991 316 V HN 0.831 nan 8.190 nan 0.000 0.437 317 N N 5.720 124.406 118.700 -0.024 0.000 2.524 317 N HA 0.491 5.231 4.740 0.000 0.000 0.261 317 N C -1.205 174.318 175.510 0.022 0.000 0.998 317 N CA -0.329 52.725 53.050 0.007 0.000 0.915 317 N CB 0.889 39.386 38.487 0.017 0.000 1.187 317 N HN 0.574 nan 8.380 nan 0.000 0.507 318 I N 3.055 123.644 120.570 0.032 0.000 2.410 318 I HA 0.329 4.500 4.170 0.000 0.000 0.286 318 I C -1.082 175.094 176.117 0.099 0.000 1.009 318 I CA -0.841 60.493 61.300 0.056 0.000 1.111 318 I CB 1.156 39.171 38.000 0.024 0.000 1.262 318 I HN 0.373 nan 8.210 nan 0.000 0.443 319 F N 6.243 126.186 119.950 -0.011 0.000 2.347 319 F HA 0.664 5.191 4.527 0.000 0.000 0.366 319 F C 0.777 176.575 175.800 -0.002 0.000 1.107 319 F CA -0.041 57.956 58.000 -0.005 0.000 1.058 319 F CB 0.684 39.682 39.000 -0.003 0.000 1.236 319 F HN 0.757 nan 8.300 nan 0.000 0.456 320 G N 3.295 112.265 108.800 0.282 0.000 2.528 320 G HA2 0.312 4.272 3.960 0.000 0.000 0.262 320 G HA3 0.312 4.272 3.960 0.000 0.000 0.262 320 G C 0.360 175.334 174.900 0.125 0.000 1.200 320 G CA -0.031 45.200 45.100 0.218 0.000 0.951 320 G HN 2.192 nan 8.290 nan 0.000 0.566 321 G N -2.232 106.628 108.800 0.101 0.000 2.447 321 G HA2 0.276 4.236 3.960 0.000 0.000 0.220 321 G HA3 0.276 4.236 3.960 0.000 0.000 0.220 321 G C 0.914 175.844 174.900 0.049 0.000 1.261 321 G CA 1.279 46.418 45.100 0.064 0.000 1.000 321 G HN 2.343 nan 8.290 nan 0.000 0.515 322 I N -2.041 118.553 120.570 0.039 0.000 3.081 322 I HA 0.470 4.640 4.170 0.000 0.000 0.274 322 I C 0.806 176.940 176.117 0.029 0.000 1.178 322 I CA 0.056 61.375 61.300 0.032 0.000 1.460 322 I CB -0.047 37.971 38.000 0.029 0.000 1.137 322 I HN 0.341 nan 8.210 nan 0.000 0.443 323 V N 3.094 123.025 119.914 0.030 0.000 2.567 323 V HA 0.334 4.454 4.120 0.000 0.000 0.289 323 V C 0.505 176.612 176.094 0.021 0.000 1.049 323 V CA -0.617 61.698 62.300 0.025 0.000 0.969 323 V CB 1.124 32.963 31.823 0.027 0.000 0.995 323 V HN 0.282 nan 8.190 nan 0.000 0.471 324 R N 1.862 122.371 120.500 0.015 0.000 2.641 324 R HA 0.131 4.471 4.340 0.000 0.000 0.269 324 R C 1.044 177.347 176.300 0.004 0.000 1.074 324 R CA -0.473 55.632 56.100 0.008 0.000 1.133 324 R CB 0.188 30.491 30.300 0.005 0.000 1.029 324 R HN 0.826 nan 8.270 nan 0.000 0.488 325 C N 1.360 120.656 119.300 -0.006 0.000 2.403 325 C HA -0.129 4.331 4.460 0.000 0.000 0.282 325 C C 2.050 177.036 174.990 -0.006 0.000 1.297 325 C CA 1.197 60.209 59.018 -0.011 0.000 1.785 325 C CB -0.992 26.731 27.740 -0.029 0.000 1.963 325 C HN 0.876 nan 8.230 nan 0.000 0.507 326 D N 0.559 120.956 120.400 -0.005 0.000 2.162 326 D HA -0.094 4.546 4.640 0.000 0.000 0.203 326 D C 1.946 178.248 176.300 0.003 0.000 0.967 326 D CA 0.867 54.865 54.000 -0.003 0.000 0.840 326 D CB -0.652 40.145 40.800 -0.004 0.000 0.972 326 D HN 0.437 nan 8.370 nan 0.000 0.482 327 L N 0.406 121.633 121.223 0.006 0.000 2.093 327 L HA -0.053 4.287 4.340 0.000 0.000 0.208 327 L C 2.770 179.649 176.870 0.016 0.000 1.085 327 L CA 0.577 55.423 54.840 0.011 0.000 0.755 327 L CB -0.199 41.868 42.059 0.013 0.000 0.904 327 L HN -0.045 nan 8.230 nan 0.000 0.435 328 I N -0.463 120.117 120.570 0.016 0.000 2.252 328 I HA -0.286 3.884 4.170 0.000 0.000 0.245 328 I C 2.730 178.863 176.117 0.027 0.000 1.102 328 I CA 1.114 62.428 61.300 0.023 0.000 1.385 328 I CB -0.368 37.643 38.000 0.019 0.000 1.064 328 I HN 0.222 nan 8.210 nan 0.000 0.414 329 A N 0.445 123.275 122.820 0.017 0.000 1.902 329 A HA -0.236 4.084 4.320 0.000 0.000 0.217 329 A C 1.982 179.574 177.584 0.013 0.000 1.181 329 A CA 1.900 53.947 52.037 0.016 0.000 0.623 329 A CB -0.571 18.431 19.000 0.004 0.000 0.818 329 A HN 0.345 nan 8.150 nan 0.000 0.443 330 D N -0.292 120.113 120.400 0.008 0.000 2.123 330 D HA -0.123 4.517 4.640 0.000 0.000 0.196 330 D C 2.070 178.373 176.300 0.004 0.000 0.992 330 D CA 1.598 55.600 54.000 0.002 0.000 0.833 330 D CB -0.631 40.170 40.800 0.002 0.000 0.954 330 D HN 0.459 nan 8.370 nan 0.000 0.455 331 G N 0.818 109.629 108.800 0.018 0.000 2.422 331 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 331 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 331 G C 1.829 176.755 174.900 0.043 0.000 1.146 331 G CA 0.190 45.306 45.100 0.027 0.000 0.769 331 G HN 0.260 nan 8.290 nan 0.000 0.547 332 I N 0.251 120.859 120.570 0.064 0.000 2.252 332 I HA -0.090 4.080 4.170 0.000 0.000 0.245 332 I C 2.638 178.739 176.117 -0.027 0.000 1.102 332 I CA 0.681 62.045 61.300 0.107 0.000 1.385 332 I CB -0.210 37.868 38.000 0.129 0.000 1.064 332 I HN 0.140 nan 8.210 nan 0.000 0.414 333 I N 0.895 121.449 120.570 -0.028 0.000 2.142 333 I HA -0.233 3.937 4.170 0.000 0.000 0.240 333 I C 2.701 178.768 176.117 -0.084 0.000 1.078 333 I CA 1.837 63.100 61.300 -0.060 0.000 1.343 333 I CB -0.832 37.146 38.000 -0.036 0.000 1.046 333 I HN 0.246 nan 8.210 nan 0.000 0.405 334 G N 0.154 108.921 108.800 -0.056 0.000 2.442 334 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 334 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 334 G C 1.804 176.651 174.900 -0.089 0.000 1.141 334 G CA 0.855 45.920 45.100 -0.058 0.000 0.763 334 G HN 0.509 nan 8.290 nan 0.000 0.554 335 A N 0.029 122.788 122.820 -0.100 0.000 1.897 335 A HA 0.161 4.481 4.320 0.000 0.000 0.215 335 A C 2.568 179.958 177.584 -0.323 0.000 1.181 335 A CA 1.614 53.564 52.037 -0.145 0.000 0.620 335 A CB -0.494 18.501 19.000 -0.007 0.000 0.821 335 A HN 0.238 nan 8.150 nan 0.000 0.443 336 V N -0.123 119.538 119.914 -0.423 0.000 2.427 336 V HA -0.205 3.915 4.120 0.000 0.000 0.248 336 V C 2.937 178.877 176.094 -0.257 0.000 1.051 336 V CA 1.789 63.809 62.300 -0.466 0.000 1.048 336 V CB -1.161 30.424 31.823 -0.396 0.000 0.666 336 V HN 0.620 nan 8.190 nan 0.000 0.456 337 A N 0.037 122.751 122.820 -0.177 0.000 1.826 337 A HA -0.221 4.099 4.320 0.000 0.000 0.214 337 A C 2.213 179.731 177.584 -0.109 0.000 1.212 337 A CA 1.748 53.714 52.037 -0.119 0.000 0.605 337 A CB -0.689 18.259 19.000 -0.087 0.000 0.861 337 A HN 0.572 nan 8.150 nan 0.000 0.447 338 E N -0.252 119.888 120.200 -0.100 0.000 2.019 338 E HA -0.215 4.135 4.350 0.000 0.000 0.208 338 E C 1.681 178.227 176.600 -0.090 0.000 1.030 338 E CA 2.252 58.602 56.400 -0.082 0.000 0.856 338 E CB -0.423 29.233 29.700 -0.072 0.000 0.781 338 E HN 0.163 nan 8.360 nan 0.000 0.471 339 V N 0.609 120.456 119.914 -0.113 0.000 2.909 339 V HA -0.190 3.930 4.120 0.000 0.000 0.265 339 V C 1.391 177.423 176.094 -0.103 0.000 1.128 339 V CA 1.379 63.617 62.300 -0.103 0.000 1.149 339 V CB -1.320 30.436 31.823 -0.112 0.000 0.725 339 V HN 0.709 nan 8.190 nan 0.000 0.511 340 G N 0.437 109.165 108.800 -0.121 0.000 2.351 340 G HA2 -0.213 3.747 3.960 0.000 0.000 0.297 340 G HA3 -0.213 3.747 3.960 0.000 0.000 0.297 340 G C -0.066 174.769 174.900 -0.108 0.000 1.054 340 G CA 0.204 45.243 45.100 -0.101 0.000 1.123 340 G HN 0.451 nan 8.290 nan 0.000 0.512 341 V N 0.320 120.131 119.914 -0.172 0.000 2.485 341 V HA 0.116 4.236 4.120 0.000 0.000 0.287 341 V C 1.071 177.103 176.094 -0.104 0.000 1.022 341 V CA 0.867 63.065 62.300 -0.169 0.000 1.067 341 V CB 0.652 32.267 31.823 -0.346 0.000 0.967 341 V HN 0.634 nan 8.190 nan 0.000 0.479 342 N N 3.109 121.777 118.700 -0.054 0.000 2.380 342 N HA 0.324 5.064 4.740 0.000 0.000 0.255 342 N C -0.539 174.961 175.510 -0.016 0.000 1.158 342 N CA -0.271 52.759 53.050 -0.034 0.000 0.878 342 N CB 0.791 39.265 38.487 -0.022 0.000 1.138 342 N HN 0.570 nan 8.380 nan 0.000 0.509 343 V N -3.587 116.320 119.914 -0.012 0.000 3.040 343 V HA 0.710 4.830 4.120 0.000 0.000 0.312 343 V C -2.643 173.459 176.094 0.014 0.000 1.115 343 V CA -2.721 59.587 62.300 0.013 0.000 0.998 343 V CB 2.125 33.973 31.823 0.041 0.000 1.042 343 V HN -0.135 nan 8.190 nan 0.000 0.433 344 P HA 0.281 nan 4.420 nan 0.000 0.271 344 P C -0.832 176.497 177.300 0.049 0.000 1.218 344 P CA 0.041 63.154 63.100 0.021 0.000 0.780 344 P CB 1.393 33.103 31.700 0.018 0.000 0.901 345 V N 3.915 123.859 119.914 0.049 0.000 2.407 345 V HA 0.182 4.303 4.120 0.000 0.000 0.291 345 V C 0.258 176.391 176.094 0.064 0.000 1.018 345 V CA -0.734 61.623 62.300 0.095 0.000 0.842 345 V CB 1.989 33.896 31.823 0.139 0.000 0.996 345 V HN 0.270 nan 8.190 nan 0.000 0.426 346 V N 5.893 125.840 119.914 0.055 0.000 2.439 346 V HA 0.537 4.657 4.120 0.000 0.000 0.282 346 V C -0.114 175.999 176.094 0.033 0.000 1.039 346 V CA -0.488 61.830 62.300 0.030 0.000 0.913 346 V CB 1.748 33.580 31.823 0.016 0.000 0.983 346 V HN 0.594 nan 8.190 nan 0.000 0.460 347 V N 5.158 125.086 119.914 0.023 0.000 2.487 347 V HA 0.593 4.713 4.120 0.000 0.000 0.298 347 V C -0.086 176.007 176.094 -0.001 0.000 1.028 347 V CA -0.820 61.492 62.300 0.019 0.000 0.860 347 V CB 1.966 33.806 31.823 0.028 0.000 0.991 347 V HN 0.796 nan 8.190 nan 0.000 0.427 348 R N 4.944 125.440 120.500 -0.006 0.000 2.387 348 R HA 0.666 5.006 4.340 0.000 0.000 0.314 348 R C -1.773 174.509 176.300 -0.031 0.000 0.958 348 R CA -0.564 55.524 56.100 -0.019 0.000 0.846 348 R CB 1.158 31.453 30.300 -0.007 0.000 1.147 348 R HN 0.764 nan 8.270 nan 0.000 0.447 349 L N 3.590 124.777 121.223 -0.059 0.000 2.385 349 L HA 0.489 4.829 4.340 0.000 0.000 0.273 349 L C -0.308 176.463 176.870 -0.164 0.000 0.990 349 L CA -0.800 53.991 54.840 -0.082 0.000 0.821 349 L CB 2.285 44.310 42.059 -0.055 0.000 1.279 349 L HN 0.423 nan 8.230 nan 0.000 0.412 350 E N 1.968 122.012 120.200 -0.260 0.000 2.272 350 E HA 0.801 5.151 4.350 0.000 0.000 0.269 350 E C -0.166 176.225 176.600 -0.348 0.000 0.877 350 E CA -0.287 55.833 56.400 -0.466 0.000 0.755 350 E CB 2.663 31.683 29.700 -1.132 0.000 1.192 350 E HN 0.783 nan 8.360 nan 0.000 0.422 351 G N 2.504 111.152 108.800 -0.254 0.000 2.353 351 G HA2 -0.161 3.799 3.960 0.000 0.000 0.615 351 G HA3 -0.161 3.799 3.960 0.000 0.000 0.615 351 G C -0.975 173.882 174.900 -0.070 0.000 1.280 351 G CA -1.141 43.888 45.100 -0.118 0.000 1.000 351 G HN 0.409 nan 8.290 nan 0.000 0.516 352 N N 2.181 120.861 118.700 -0.032 0.000 2.365 352 N HA 0.094 4.834 4.740 0.000 0.000 0.265 352 N C 0.838 176.333 175.510 -0.025 0.000 1.288 352 N CA 1.115 54.152 53.050 -0.022 0.000 0.869 352 N CB -0.067 38.417 38.487 -0.006 0.000 1.071 352 N HN 0.724 nan 8.380 nan 0.000 0.480 353 N N -0.414 118.270 118.700 -0.027 0.000 2.869 353 N HA -0.217 4.523 4.740 0.000 0.000 0.249 353 N C 0.773 176.263 175.510 -0.033 0.000 1.104 353 N CA 0.719 53.754 53.050 -0.024 0.000 0.760 353 N CB -1.204 37.273 38.487 -0.016 0.000 1.108 353 N HN 0.672 nan 8.380 nan 0.000 0.555 354 A N 0.809 123.599 122.820 -0.050 0.000 1.892 354 A HA -0.215 4.105 4.320 0.000 0.000 0.218 354 A C 2.081 179.637 177.584 -0.047 0.000 1.188 354 A CA 1.946 53.946 52.037 -0.063 0.000 0.631 354 A CB -0.328 18.615 19.000 -0.095 0.000 0.822 354 A HN 0.540 nan 8.150 nan 0.000 0.447 355 E N -0.991 119.185 120.200 -0.040 0.000 2.106 355 E HA -0.140 4.210 4.350 0.000 0.000 0.192 355 E C 1.944 178.529 176.600 -0.024 0.000 0.984 355 E CA 1.069 57.450 56.400 -0.031 0.000 0.806 355 E CB -0.221 29.462 29.700 -0.028 0.000 0.750 355 E HN 0.534 nan 8.360 nan 0.000 0.458 356 L N 0.413 121.623 121.223 -0.021 0.000 2.141 356 L HA -0.013 4.327 4.340 0.000 0.000 0.209 356 L C 2.024 178.885 176.870 -0.015 0.000 1.094 356 L CA 2.006 56.837 54.840 -0.016 0.000 0.763 356 L CB -0.547 41.503 42.059 -0.014 0.000 0.908 356 L HN 0.058 nan 8.230 nan 0.000 0.437 357 G N -1.381 107.409 108.800 -0.017 0.000 2.464 357 G HA2 -0.046 3.914 3.960 0.000 0.000 0.217 357 G HA3 -0.046 3.914 3.960 0.000 0.000 0.217 357 G C 1.532 176.423 174.900 -0.014 0.000 1.138 357 G CA 0.523 45.615 45.100 -0.014 0.000 0.793 357 G HN 0.599 nan 8.290 nan 0.000 0.539 358 A N 0.785 123.593 122.820 -0.019 0.000 1.897 358 A HA 0.103 4.423 4.320 0.000 0.000 0.215 358 A C 2.150 179.725 177.584 -0.014 0.000 1.181 358 A CA 1.926 53.952 52.037 -0.018 0.000 0.620 358 A CB -0.331 18.655 19.000 -0.023 0.000 0.821 358 A HN 0.355 nan 8.150 nan 0.000 0.443 359 K N 0.157 120.548 120.400 -0.015 0.000 2.002 359 K HA -0.168 4.152 4.320 0.000 0.000 0.209 359 K C 1.964 178.557 176.600 -0.012 0.000 1.048 359 K CA 1.738 58.017 56.287 -0.013 0.000 0.930 359 K CB -0.206 32.286 32.500 -0.012 0.000 0.714 359 K HN 0.396 nan 8.250 nan 0.000 0.438 360 K N 0.538 120.931 120.400 -0.011 0.000 2.113 360 K HA -0.157 4.164 4.320 0.000 0.000 0.208 360 K C 2.117 178.710 176.600 -0.011 0.000 1.047 360 K CA 1.469 57.750 56.287 -0.010 0.000 0.928 360 K CB -0.137 32.358 32.500 -0.009 0.000 0.716 360 K HN 0.224 nan 8.250 nan 0.000 0.446 361 L N 0.064 121.281 121.223 -0.010 0.000 2.072 361 L HA -0.123 4.217 4.340 0.000 0.000 0.205 361 L C 2.597 179.460 176.870 -0.012 0.000 1.079 361 L CA 0.966 55.801 54.840 -0.009 0.000 0.752 361 L CB -0.559 41.497 42.059 -0.004 0.000 0.906 361 L HN 0.194 nan 8.230 nan 0.000 0.436 362 A N -0.294 122.520 122.820 -0.012 0.000 1.930 362 A HA -0.189 4.131 4.320 0.000 0.000 0.217 362 A C 1.672 179.248 177.584 -0.013 0.000 1.175 362 A CA 1.669 53.699 52.037 -0.012 0.000 0.627 362 A CB -0.383 18.610 19.000 -0.012 0.000 0.815 362 A HN 0.336 nan 8.150 nan 0.000 0.443 363 D N -0.114 120.278 120.400 -0.013 0.000 2.349 363 D HA -0.018 4.622 4.640 0.000 0.000 0.224 363 D C 2.040 178.330 176.300 -0.015 0.000 1.029 363 D CA 1.010 55.002 54.000 -0.013 0.000 0.879 363 D CB -0.008 40.784 40.800 -0.012 0.000 0.906 363 D HN 0.600 nan 8.370 nan 0.000 0.528 364 S N -0.897 114.793 115.700 -0.018 0.000 2.414 364 S HA 0.107 4.577 4.470 0.000 0.000 0.227 364 S C 1.939 176.525 174.600 -0.024 0.000 1.022 364 S CA 1.105 59.292 58.200 -0.022 0.000 0.958 364 S CB 0.201 63.385 63.200 -0.027 0.000 0.797 364 S HN 0.294 nan 8.310 nan 0.000 0.493 365 G N 1.437 110.223 108.800 -0.022 0.000 2.358 365 G HA2 -0.232 3.728 3.960 0.000 0.000 0.224 365 G HA3 -0.232 3.728 3.960 0.000 0.000 0.224 365 G C 0.118 175.002 174.900 -0.026 0.000 1.073 365 G CA -0.033 45.053 45.100 -0.022 0.000 0.635 365 G HN 0.559 nan 8.290 nan 0.000 0.509 366 L N 1.088 122.291 121.223 -0.034 0.000 2.517 366 L HA 0.140 4.480 4.340 0.000 0.000 0.294 366 L C 1.005 177.854 176.870 -0.036 0.000 1.264 366 L CA 0.158 54.972 54.840 -0.043 0.000 0.839 366 L CB 0.124 42.147 42.059 -0.059 0.000 1.098 366 L HN 0.280 nan 8.230 nan 0.000 0.525 367 N N 3.003 121.680 118.700 -0.038 0.000 2.819 367 N HA 0.270 5.010 4.740 0.000 0.000 0.284 367 N C -1.020 174.478 175.510 -0.020 0.000 1.196 367 N CA 0.170 53.205 53.050 -0.025 0.000 1.114 367 N CB -0.426 38.048 38.487 -0.021 0.000 1.437 367 N HN 0.401 nan 8.380 nan 0.000 0.518 368 I N 3.847 124.408 120.570 -0.015 0.000 2.476 368 I HA 0.259 4.429 4.170 0.000 0.000 0.281 368 I C -0.548 175.569 176.117 0.001 0.000 1.040 368 I CA -0.928 60.371 61.300 -0.002 0.000 1.094 368 I CB 1.129 39.125 38.000 -0.007 0.000 1.219 368 I HN 0.015 nan 8.210 nan 0.000 0.450 369 I N 4.439 125.012 120.570 0.005 0.000 2.519 369 I HA 0.383 4.553 4.170 0.000 0.000 0.287 369 I C 0.847 176.965 176.117 0.001 0.000 1.047 369 I CA -0.670 60.630 61.300 0.000 0.000 1.381 369 I CB 1.079 39.078 38.000 -0.001 0.000 1.417 369 I HN 0.533 nan 8.210 nan 0.000 0.540 370 A N 5.473 128.289 122.820 -0.005 0.000 2.253 370 A HA 0.753 5.073 4.320 0.000 0.000 0.316 370 A C 0.368 177.944 177.584 -0.014 0.000 1.327 370 A CA -0.515 51.517 52.037 -0.008 0.000 0.917 370 A CB 0.202 19.195 19.000 -0.012 0.000 1.162 370 A HN 0.881 nan 8.150 nan 0.000 0.535 371 A N 3.166 125.976 122.820 -0.016 0.000 2.313 371 A HA 0.595 4.915 4.320 0.000 0.000 0.261 371 A C 0.353 177.920 177.584 -0.028 0.000 1.090 371 A CA -0.500 51.523 52.037 -0.023 0.000 0.807 371 A CB 0.301 19.286 19.000 -0.024 0.000 1.055 371 A HN 0.748 nan 8.150 nan 0.000 0.492 372 K N 1.505 121.887 120.400 -0.030 0.000 2.499 372 K HA 0.536 4.857 4.320 0.000 0.000 0.215 372 K C 0.035 176.616 176.600 -0.032 0.000 1.041 372 K CA 0.296 56.564 56.287 -0.031 0.000 1.031 372 K CB -0.274 32.210 32.500 -0.026 0.000 1.479 372 K HN 2.041 nan 8.250 nan 0.000 0.518 373 G N 1.213 109.992 108.800 -0.035 0.000 2.663 373 G HA2 -0.215 3.745 3.960 0.000 0.000 0.686 373 G HA3 -0.215 3.745 3.960 0.000 0.000 0.686 373 G C -0.065 174.824 174.900 -0.018 0.000 1.246 373 G CA -0.414 44.671 45.100 -0.024 0.000 0.795 373 G HN 0.338 nan 8.290 nan 0.000 0.627 374 L N 0.898 122.124 121.223 0.005 0.000 2.027 374 L HA 0.089 4.429 4.340 0.000 0.000 0.206 374 L C 3.062 179.918 176.870 -0.023 0.000 1.074 374 L CA 3.434 58.282 54.840 0.012 0.000 0.745 374 L CB -1.039 41.053 42.059 0.056 0.000 0.898 374 L HN 0.870 nan 8.230 nan 0.000 0.433 375 T N -0.789 113.749 114.554 -0.026 0.000 2.684 375 T HA -0.240 4.110 4.350 0.000 0.000 0.267 375 T C 1.498 176.063 174.700 -0.226 0.000 1.036 375 T CA 1.646 63.677 62.100 -0.116 0.000 1.148 375 T CB -0.418 68.428 68.868 -0.037 0.000 0.863 375 T HN 0.524 nan 8.240 nan 0.000 0.436 376 D N 1.272 121.599 120.400 -0.121 0.000 2.087 376 D HA -0.117 4.523 4.640 0.000 0.000 0.192 376 D C 2.299 178.536 176.300 -0.105 0.000 0.993 376 D CA 1.573 55.510 54.000 -0.106 0.000 0.828 376 D CB -0.474 40.291 40.800 -0.058 0.000 0.968 376 D HN 0.308 nan 8.370 nan 0.000 0.448 377 A N 0.673 123.450 122.820 -0.072 0.000 1.915 377 A HA -0.169 4.151 4.320 0.000 0.000 0.220 377 A C 2.446 179.994 177.584 -0.060 0.000 1.198 377 A CA 3.218 55.225 52.037 -0.049 0.000 0.647 377 A CB -1.495 17.489 19.000 -0.026 0.000 0.825 377 A HN 0.428 nan 8.150 nan 0.000 0.456 378 A N -1.052 121.712 122.820 -0.094 0.000 1.841 378 A HA -0.260 4.060 4.320 0.000 0.000 0.216 378 A C 2.105 179.627 177.584 -0.104 0.000 1.199 378 A CA 1.876 53.862 52.037 -0.085 0.000 0.621 378 A CB -0.884 18.055 19.000 -0.101 0.000 0.835 378 A HN 0.653 nan 8.150 nan 0.000 0.445 379 Q N -0.720 118.944 119.800 -0.225 0.000 2.173 379 Q HA -0.278 4.062 4.340 0.000 0.000 0.208 379 Q C 2.329 178.294 176.000 -0.058 0.000 0.989 379 Q CA 1.939 57.660 55.803 -0.137 0.000 0.872 379 Q CB -0.251 28.385 28.738 -0.170 0.000 0.909 379 Q HN 0.756 nan 8.270 nan 0.000 0.420 380 Q N -0.324 119.442 119.800 -0.058 0.000 2.123 380 Q HA -0.104 4.236 4.340 0.000 0.000 0.199 380 Q C 2.249 178.243 176.000 -0.010 0.000 0.966 380 Q CA 1.528 57.314 55.803 -0.028 0.000 0.845 380 Q CB 0.145 28.867 28.738 -0.026 0.000 0.907 380 Q HN 0.326 nan 8.270 nan 0.000 0.439 381 V N -0.353 119.556 119.914 -0.007 0.000 2.548 381 V HA -0.156 3.964 4.120 0.000 0.000 0.249 381 V C 2.268 178.372 176.094 0.017 0.000 1.055 381 V CA 1.016 63.322 62.300 0.010 0.000 1.065 381 V CB -0.725 31.107 31.823 0.015 0.000 0.681 381 V HN 0.083 nan 8.190 nan 0.000 0.462 382 V N 0.950 120.874 119.914 0.017 0.000 2.270 382 V HA -0.215 3.905 4.120 0.000 0.000 0.245 382 V C 2.921 179.029 176.094 0.023 0.000 1.043 382 V CA 2.147 64.465 62.300 0.030 0.000 1.014 382 V CB -1.269 30.584 31.823 0.049 0.000 0.645 382 V HN 0.535 nan 8.190 nan 0.000 0.447 383 A N 0.303 123.132 122.820 0.015 0.000 1.892 383 A HA -0.188 4.132 4.320 0.000 0.000 0.218 383 A C 2.318 179.910 177.584 0.012 0.000 1.188 383 A CA 2.195 54.239 52.037 0.012 0.000 0.631 383 A CB -0.928 18.075 19.000 0.005 0.000 0.822 383 A HN 0.656 nan 8.150 nan 0.000 0.447 384 A N -0.497 122.330 122.820 0.011 0.000 2.259 384 A HA 0.148 4.468 4.320 0.000 0.000 0.212 384 A C 1.814 179.408 177.584 0.017 0.000 1.178 384 A CA 1.736 53.781 52.037 0.013 0.000 0.734 384 A CB -0.761 18.248 19.000 0.014 0.000 0.774 384 A HN 1.175 nan 8.150 nan 0.000 0.481 385 V N -3.665 116.261 119.914 0.019 0.000 3.635 385 V HA 0.193 4.313 4.120 0.000 0.000 0.266 385 V C 0.641 176.746 176.094 0.019 0.000 1.316 385 V CA 0.149 62.462 62.300 0.021 0.000 1.060 385 V CB -0.841 30.997 31.823 0.025 0.000 0.820 385 V HN 0.441 nan 8.190 nan 0.000 0.447 386 E N 1.439 121.649 120.200 0.018 0.000 2.652 386 E HA 0.257 4.608 4.350 0.000 0.000 0.255 386 E C 1.488 178.096 176.600 0.014 0.000 0.952 386 E CA 1.370 57.780 56.400 0.016 0.000 0.947 386 E CB -0.051 29.658 29.700 0.015 0.000 0.912 386 E HN 0.690 nan 8.360 nan 0.000 0.489 387 G N 4.471 113.279 108.800 0.014 0.000 2.640 387 G HA2 -0.352 3.608 3.960 0.000 0.000 0.226 387 G HA3 -0.352 3.608 3.960 0.000 0.000 0.226 387 G C 0.500 175.408 174.900 0.012 0.000 1.222 387 G CA 0.442 45.549 45.100 0.012 0.000 0.729 387 G HN 0.567 nan 8.290 nan 0.000 0.516 388 K N 0.000 120.408 120.400 0.013 0.000 2.780 388 K HA 0.000 4.320 4.320 0.000 0.000 0.191 388 K CA 0.000 56.295 56.287 0.014 0.000 0.838 388 K CB 0.000 32.509 32.500 0.015 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543