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 2scu_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 VVAAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.166 176.300 -0.224 0.000 1.140 1 M CA 0.000 55.214 55.300 -0.144 0.000 0.988 1 M CB 0.000 32.532 32.600 -0.114 0.000 1.302 2 N N 1.332 119.834 118.700 -0.330 0.000 2.515 2 N HA 0.765 5.505 4.740 0.000 0.000 0.279 2 N C -1.366 173.736 175.510 -0.680 0.000 1.164 2 N CA -0.799 51.925 53.050 -0.543 0.000 0.982 2 N CB 1.371 39.385 38.487 -0.788 0.000 1.170 2 N HN 0.426 nan 8.380 nan 0.000 0.474 3 L N 1.219 122.106 121.223 -0.559 0.000 2.330 3 L HA 0.397 4.737 4.340 0.000 0.000 0.271 3 L C 0.247 176.918 176.870 -0.331 0.000 1.013 3 L CA -0.900 53.705 54.840 -0.392 0.000 0.816 3 L CB 1.327 43.211 42.059 -0.291 0.000 1.287 3 L HN 0.499 nan 8.230 nan 0.000 0.435 4 H N 0.832 119.797 119.070 -0.176 0.000 2.597 4 H HA 0.013 4.569 4.556 0.000 0.000 0.370 4 H C 0.503 175.682 175.328 -0.249 0.000 1.281 4 H CA 0.092 56.056 56.048 -0.140 0.000 1.422 4 H CB 1.510 31.114 29.762 -0.262 0.000 1.524 4 H HN 0.684 nan 8.280 nan 0.000 0.607 5 E N 1.360 121.588 120.200 0.046 0.000 2.038 5 E HA -0.259 4.092 4.350 0.000 0.000 0.195 5 E C 1.788 178.343 176.600 -0.075 0.000 1.000 5 E CA 1.638 58.027 56.400 -0.018 0.000 0.803 5 E CB -0.253 29.486 29.700 0.065 0.000 0.750 5 E HN 0.692 nan 8.360 nan 0.000 0.448 6 Y N 0.568 120.860 120.300 -0.014 0.000 2.333 6 Y HA -0.112 4.438 4.550 0.000 0.000 0.290 6 Y C 1.834 177.688 175.900 -0.076 0.000 1.144 6 Y CA 1.414 59.483 58.100 -0.052 0.000 1.228 6 Y CB -0.587 37.842 38.460 -0.050 0.000 0.985 6 Y HN 0.081 nan 8.280 nan 0.000 0.542 7 Q N 0.631 120.047 119.800 -0.640 0.000 2.137 7 Q HA 0.049 4.389 4.340 0.000 0.000 0.198 7 Q C 2.604 178.393 176.000 -0.353 0.000 0.960 7 Q CA 0.955 56.468 55.803 -0.484 0.000 0.847 7 Q CB -0.201 28.227 28.738 -0.516 0.000 0.915 7 Q HN 0.633 nan 8.270 nan 0.000 0.448 8 A N 1.701 124.270 122.820 -0.417 0.000 1.873 8 A HA -0.203 4.117 4.320 0.000 0.000 0.215 8 A C 1.925 178.934 177.584 -0.957 0.000 1.186 8 A CA 1.445 53.082 52.037 -0.666 0.000 0.616 8 A CB -0.308 18.311 19.000 -0.635 0.000 0.823 8 A HN 0.136 nan 8.150 nan 0.000 0.442 9 K N -0.590 119.455 120.400 -0.592 0.000 2.152 9 K HA -0.217 4.103 4.320 0.000 0.000 0.206 9 K C 2.335 178.838 176.600 -0.161 0.000 1.048 9 K CA 1.672 57.749 56.287 -0.349 0.000 0.933 9 K CB -0.099 32.369 32.500 -0.053 0.000 0.721 9 K HN 0.743 nan 8.250 nan 0.000 0.447 10 Q N 0.616 120.331 119.800 -0.142 0.000 2.311 10 Q HA -0.070 4.270 4.340 0.000 0.000 0.203 10 Q C 1.909 177.902 176.000 -0.012 0.000 0.954 10 Q CA 0.641 56.423 55.803 -0.035 0.000 0.885 10 Q CB 0.194 28.937 28.738 0.009 0.000 0.963 10 Q HN 0.348 nan 8.270 nan 0.000 0.471 11 L N -0.118 121.056 121.223 -0.081 0.000 2.068 11 L HA -0.079 4.261 4.340 0.000 0.000 0.204 11 L C 2.073 179.098 176.870 0.257 0.000 1.076 11 L CA 0.528 55.398 54.840 0.049 0.000 0.753 11 L CB -0.258 41.758 42.059 -0.072 0.000 0.910 11 L HN 0.228 nan 8.230 nan 0.000 0.439 12 F N 0.434 120.421 119.950 0.061 0.000 2.091 12 F HA -0.254 4.273 4.527 0.000 0.000 0.299 12 F C 2.695 178.543 175.800 0.080 0.000 1.103 12 F CA 1.042 59.071 58.000 0.049 0.000 1.228 12 F CB -1.467 37.533 39.000 0.001 0.000 0.984 12 F HN 0.084 nan 8.300 nan 0.000 0.477 13 A N 0.367 123.348 122.820 0.267 0.000 1.908 13 A HA -0.213 4.107 4.320 0.000 0.000 0.218 13 A C 2.337 179.987 177.584 0.110 0.000 1.181 13 A CA 1.547 53.670 52.037 0.144 0.000 0.627 13 A CB -0.689 18.357 19.000 0.077 0.000 0.818 13 A HN 0.346 nan 8.150 nan 0.000 0.445 14 R N -2.201 118.366 120.500 0.112 0.000 2.241 14 R HA -0.113 4.227 4.340 0.000 0.000 0.224 14 R C 0.768 177.007 176.300 -0.103 0.000 1.101 14 R CA 1.278 57.369 56.100 -0.015 0.000 0.995 14 R CB -0.313 29.947 30.300 -0.067 0.000 0.870 14 R HN 0.693 nan 8.270 nan 0.000 0.463 15 Y N -0.450 119.873 120.300 0.038 0.000 2.507 15 Y HA 0.227 4.778 4.550 0.000 0.000 0.254 15 Y C 1.345 177.243 175.900 -0.003 0.000 1.171 15 Y CA 0.346 58.455 58.100 0.015 0.000 1.238 15 Y CB 1.040 39.514 38.460 0.023 0.000 1.148 15 Y HN 0.251 nan 8.280 nan 0.000 0.525 16 G N 0.762 109.632 108.800 0.116 0.000 2.137 16 G HA2 -0.252 3.708 3.960 0.000 0.000 0.237 16 G HA3 -0.252 3.708 3.960 0.000 0.000 0.237 16 G C -0.201 174.718 174.900 0.032 0.000 1.002 16 G CA -0.036 45.097 45.100 0.055 0.000 0.702 16 G HN 0.231 nan 8.290 nan 0.000 0.515 17 L N 1.019 122.266 121.223 0.040 0.000 2.343 17 L HA 0.535 4.875 4.340 0.000 0.000 0.275 17 L C -1.563 175.285 176.870 -0.036 0.000 1.056 17 L CA -2.333 52.471 54.840 -0.061 0.000 0.804 17 L CB 1.204 43.137 42.059 -0.210 0.000 1.203 17 L HN -0.057 nan 8.230 nan 0.000 0.440 18 P HA 0.330 nan 4.420 nan 0.000 0.276 18 P C -1.094 176.200 177.300 -0.011 0.000 1.230 18 P CA -0.132 62.949 63.100 -0.032 0.000 0.776 18 P CB 1.595 33.267 31.700 -0.047 0.000 0.888 19 A N 4.339 127.186 122.820 0.044 0.000 2.606 19 A HA 0.749 5.069 4.320 0.000 0.000 0.293 19 A C -2.878 174.736 177.584 0.050 0.000 1.082 19 A CA -1.483 50.603 52.037 0.082 0.000 0.685 19 A CB 0.534 19.635 19.000 0.168 0.000 1.284 19 A HN 0.304 nan 8.150 nan 0.000 0.408 20 P HA 0.378 nan 4.420 nan 0.000 0.272 20 P C -0.488 176.821 177.300 0.014 0.000 1.240 20 P CA -0.314 62.806 63.100 0.033 0.000 0.791 20 P CB 0.455 32.180 31.700 0.042 0.000 0.978 21 V N 1.137 121.057 119.914 0.010 0.000 2.530 21 V HA 0.611 4.731 4.120 0.000 0.000 0.282 21 V C 0.942 177.004 176.094 -0.052 0.000 1.048 21 V CA 0.709 62.989 62.300 -0.035 0.000 0.997 21 V CB 0.401 32.232 31.823 0.013 0.000 0.987 21 V HN 0.907 nan 8.190 nan 0.000 0.477 22 G N 3.471 112.143 108.800 -0.212 0.000 2.646 22 G HA2 0.618 4.578 3.960 0.000 0.000 0.291 22 G HA3 0.618 4.578 3.960 0.000 0.000 0.291 22 G C -2.269 172.304 174.900 -0.545 0.000 1.445 22 G CA -0.486 44.496 45.100 -0.196 0.000 0.814 22 G HN 0.358 nan 8.290 nan 0.000 0.495 23 Y N -0.195 120.099 120.300 -0.010 0.000 2.462 23 Y HA 0.674 5.224 4.550 0.000 0.000 0.346 23 Y C 0.514 176.355 175.900 -0.098 0.000 0.976 23 Y CA -0.568 57.501 58.100 -0.051 0.000 1.044 23 Y CB 2.619 41.042 38.460 -0.061 0.000 1.230 23 Y HN 0.814 nan 8.280 nan 0.000 0.455 24 A N 2.301 125.089 122.820 -0.054 0.000 2.289 24 A HA 0.679 4.999 4.320 0.000 0.000 0.298 24 A C -0.882 176.602 177.584 -0.166 0.000 1.208 24 A CA -0.348 51.534 52.037 -0.258 0.000 0.845 24 A CB -0.218 18.350 19.000 -0.720 0.000 1.125 24 A HN 0.816 nan 8.150 nan 0.000 0.517 25 C N 1.186 120.403 119.300 -0.138 0.000 2.561 25 C HA 0.721 5.181 4.460 0.000 0.000 0.319 25 C C 1.596 176.529 174.990 -0.095 0.000 1.198 25 C CA 0.191 59.153 59.018 -0.092 0.000 1.665 25 C CB 1.604 29.315 27.740 -0.049 0.000 2.258 25 C HN 0.950 nan 8.230 nan 0.000 0.493 26 T N -2.747 111.762 114.554 -0.075 0.000 3.010 26 T HA 0.233 4.583 4.350 0.000 0.000 0.257 26 T C 0.344 175.023 174.700 -0.036 0.000 1.020 26 T CA 0.314 62.379 62.100 -0.058 0.000 0.938 26 T CB -0.055 68.778 68.868 -0.058 0.000 1.049 26 T HN 0.861 nan 8.240 nan 0.000 0.522 27 T N -1.224 113.309 114.554 -0.035 0.000 2.903 27 T HA 0.561 4.911 4.350 0.000 0.000 0.299 27 T C -2.736 171.948 174.700 -0.026 0.000 1.093 27 T CA -1.696 60.388 62.100 -0.027 0.000 1.002 27 T CB 2.120 70.969 68.868 -0.032 0.000 1.127 27 T HN -0.342 nan 8.240 nan 0.000 0.488 28 P HA -0.022 nan 4.420 nan 0.000 0.220 28 P C 1.547 178.825 177.300 -0.037 0.000 1.148 28 P CA 0.617 63.709 63.100 -0.014 0.000 0.803 28 P CB 0.121 31.816 31.700 -0.008 0.000 0.782 29 R N 0.859 121.334 120.500 -0.042 0.000 2.073 29 R HA -0.148 4.193 4.340 0.000 0.000 0.234 29 R C 1.999 178.254 176.300 -0.076 0.000 1.134 29 R CA 1.653 57.720 56.100 -0.055 0.000 0.952 29 R CB -0.623 29.649 30.300 -0.048 0.000 0.850 29 R HN 0.127 nan 8.270 nan 0.000 0.433 30 E N -0.061 120.094 120.200 -0.075 0.000 2.110 30 E HA -0.187 4.163 4.350 0.000 0.000 0.193 30 E C 1.960 178.491 176.600 -0.114 0.000 0.988 30 E CA 1.112 57.453 56.400 -0.099 0.000 0.804 30 E CB -0.091 29.560 29.700 -0.081 0.000 0.745 30 E HN 0.544 nan 8.360 nan 0.000 0.458 31 A N 2.020 124.791 122.820 -0.083 0.000 1.873 31 A HA -0.234 4.086 4.320 0.000 0.000 0.215 31 A C 2.041 179.537 177.584 -0.147 0.000 1.186 31 A CA 1.742 53.729 52.037 -0.082 0.000 0.616 31 A CB -0.523 18.463 19.000 -0.023 0.000 0.823 31 A HN 0.386 nan 8.150 nan 0.000 0.442 32 E N 0.010 120.128 120.200 -0.136 0.000 2.358 32 E HA -0.127 4.223 4.350 0.000 0.000 0.195 32 E C 1.333 177.808 176.600 -0.208 0.000 1.010 32 E CA 0.973 57.262 56.400 -0.185 0.000 0.856 32 E CB -0.296 29.326 29.700 -0.129 0.000 0.795 32 E HN 0.740 nan 8.360 nan 0.000 0.504 33 E N 0.928 121.018 120.200 -0.183 0.000 2.285 33 E HA -0.030 4.321 4.350 0.000 0.000 0.194 33 E C 2.025 178.468 176.600 -0.263 0.000 0.997 33 E CA 0.597 56.882 56.400 -0.193 0.000 0.845 33 E CB 0.050 29.650 29.700 -0.167 0.000 0.782 33 E HN 0.426 nan 8.360 nan 0.000 0.491 34 A N 1.855 124.492 122.820 -0.306 0.000 1.969 34 A HA -0.065 4.255 4.320 0.000 0.000 0.218 34 A C 2.425 179.834 177.584 -0.292 0.000 1.169 34 A CA 1.331 53.148 52.037 -0.366 0.000 0.635 34 A CB -0.498 18.369 19.000 -0.222 0.000 0.810 34 A HN 0.282 nan 8.150 nan 0.000 0.445 35 A N -0.289 122.266 122.820 -0.440 0.000 1.881 35 A HA -0.201 4.119 4.320 0.000 0.000 0.219 35 A C 2.338 179.860 177.584 -0.103 0.000 1.215 35 A CA 2.326 53.955 52.037 -0.680 0.000 0.648 35 A CB -1.077 17.398 19.000 -0.875 0.000 0.832 35 A HN 0.460 nan 8.150 nan 0.000 0.455 36 S N -0.863 114.798 115.700 -0.065 0.000 2.607 36 S HA 0.025 4.495 4.470 0.000 0.000 0.224 36 S C 1.563 176.184 174.600 0.036 0.000 0.969 36 S CA 0.871 59.099 58.200 0.047 0.000 0.927 36 S CB -0.084 63.122 63.200 0.010 0.000 0.772 36 S HN 0.588 nan 8.310 nan 0.000 0.533 37 K N 0.395 120.786 120.400 -0.015 0.000 2.284 37 K HA 0.259 4.579 4.320 0.000 0.000 0.198 37 K C 1.444 178.149 176.600 0.175 0.000 1.048 37 K CA 0.463 56.752 56.287 0.003 0.000 0.987 37 K CB 0.109 32.465 32.500 -0.240 0.000 0.800 37 K HN 0.336 nan 8.250 nan 0.000 0.486 38 I N -0.159 120.554 120.570 0.237 0.000 2.364 38 I HA 0.011 4.181 4.170 0.000 0.000 0.241 38 I C 1.429 177.710 176.117 0.273 0.000 1.082 38 I CA 0.934 62.428 61.300 0.324 0.000 1.401 38 I CB 0.081 38.333 38.000 0.421 0.000 1.126 38 I HN 0.248 nan 8.210 nan 0.000 0.429 39 G N -0.248 108.764 108.800 0.353 0.000 2.600 39 G HA2 0.463 4.423 3.960 0.000 0.000 0.103 39 G HA3 0.463 4.423 3.960 0.000 0.000 0.103 39 G C -1.476 173.584 174.900 0.266 0.000 1.090 39 G CA -0.003 45.235 45.100 0.230 0.000 1.090 39 G HN 0.382 nan 8.290 nan 0.000 0.500 40 A N -0.185 122.672 122.820 0.061 0.000 2.279 40 A HA 0.830 5.150 4.320 0.000 0.000 0.303 40 A C 0.938 178.236 177.584 -0.478 0.000 1.108 40 A CA 0.839 52.824 52.037 -0.087 0.000 0.830 40 A CB 0.647 19.584 19.000 -0.106 0.000 1.106 40 A HN 1.954 nan 8.150 nan 0.000 0.493 41 G N 0.103 108.278 108.800 -1.043 0.000 2.531 41 G HA2 0.554 4.514 3.960 0.000 0.000 0.253 41 G HA3 0.554 4.514 3.960 0.000 0.000 0.253 41 G C -2.143 172.228 174.900 -0.882 0.000 1.439 41 G CA -0.833 43.047 45.100 -2.033 0.000 1.056 41 G HN 0.639 nan 8.290 nan 0.000 0.555 42 P HA 0.268 nan 4.420 nan 0.000 0.293 42 P C -0.787 176.042 177.300 -0.784 0.000 1.298 42 P CA -0.247 62.418 63.100 -0.725 0.000 0.757 42 P CB 0.794 32.339 31.700 -0.258 0.000 1.262 43 W N -2.800 118.492 121.300 -0.013 0.000 3.062 43 W HA 0.398 5.058 4.660 0.000 0.000 0.336 43 W C -1.461 175.034 176.519 -0.041 0.000 1.224 43 W CA -0.561 56.775 57.345 -0.015 0.000 1.159 43 W CB 1.742 31.195 29.460 -0.011 0.000 1.454 43 W HN -0.092 nan 8.180 nan 0.000 0.569 44 V N 2.766 122.809 119.914 0.214 0.000 2.398 44 V HA 0.365 4.485 4.120 0.000 0.000 0.286 44 V C -0.017 176.090 176.094 0.022 0.000 1.026 44 V CA -0.844 61.500 62.300 0.073 0.000 0.868 44 V CB 1.149 33.002 31.823 0.051 0.000 0.982 44 V HN 0.299 nan 8.190 nan 0.000 0.443 45 V N 2.816 122.652 119.914 -0.130 0.000 2.398 45 V HA 0.721 4.841 4.120 0.000 0.000 0.286 45 V C -0.502 175.485 176.094 -0.180 0.000 1.026 45 V CA -0.840 61.335 62.300 -0.209 0.000 0.868 45 V CB 1.230 32.776 31.823 -0.462 0.000 0.982 45 V HN 0.881 nan 8.190 nan 0.000 0.443 46 K N 3.701 124.114 120.400 0.022 0.000 2.471 46 K HA 0.553 4.873 4.320 0.000 0.000 0.252 46 K C -1.106 175.566 176.600 0.121 0.000 0.938 46 K CA -0.457 55.880 56.287 0.083 0.000 0.796 46 K CB 2.039 34.567 32.500 0.047 0.000 1.161 46 K HN 0.762 nan 8.250 nan 0.000 0.425 47 C N 3.097 122.444 119.300 0.079 0.000 2.633 47 C HA 0.016 4.476 4.460 0.000 0.000 0.415 47 C C 0.502 175.467 174.990 -0.042 0.000 1.393 47 C CA -0.287 58.679 59.018 -0.087 0.000 1.700 47 C CB -0.558 26.957 27.740 -0.375 0.000 2.541 47 C HN 0.573 nan 8.230 nan 0.000 0.603 48 Q N 3.208 122.989 119.800 -0.032 0.000 2.490 48 Q HA 0.395 4.735 4.340 0.000 0.000 0.226 48 Q C -0.037 176.004 176.000 0.068 0.000 1.132 48 Q CA 0.083 55.891 55.803 0.008 0.000 0.928 48 Q CB 0.628 29.307 28.738 -0.099 0.000 1.299 48 Q HN 0.744 nan 8.270 nan 0.000 0.528 49 V N -1.323 118.687 119.914 0.160 0.000 3.074 49 V HA 0.413 4.533 4.120 0.000 0.000 0.314 49 V C 0.760 176.940 176.094 0.144 0.000 1.117 49 V CA -0.799 61.581 62.300 0.132 0.000 1.014 49 V CB 1.880 33.701 31.823 -0.003 0.000 1.057 49 V HN 0.512 nan 8.190 nan 0.000 0.438 50 H N 1.368 120.406 119.070 -0.053 0.000 2.495 50 H HA 0.405 4.961 4.556 0.000 0.000 0.287 50 H C 1.349 176.615 175.328 -0.103 0.000 1.033 50 H CA 1.158 57.113 56.048 -0.155 0.000 1.307 50 H CB -0.143 29.494 29.762 -0.208 0.000 1.401 50 H HN 0.964 nan 8.280 nan 0.000 0.555 51 A N 0.568 123.407 122.820 0.031 0.000 2.332 51 A HA 0.515 4.835 4.320 0.000 0.000 0.258 51 A C 1.157 178.689 177.584 -0.087 0.000 1.087 51 A CA 0.208 52.212 52.037 -0.053 0.000 0.802 51 A CB 0.146 19.093 19.000 -0.089 0.000 1.042 51 A HN 0.373 nan 8.150 nan 0.000 0.489 52 G N -1.502 107.202 108.800 -0.160 0.000 2.522 52 G HA2 0.558 4.518 3.960 0.000 0.000 0.304 52 G HA3 0.558 4.518 3.960 0.000 0.000 0.304 52 G C 0.845 175.585 174.900 -0.266 0.000 1.210 52 G CA -0.037 44.970 45.100 -0.155 0.000 0.960 52 G HN 2.236 nan 8.290 nan 0.000 0.497 53 G N -0.793 107.946 108.800 -0.103 0.000 2.171 53 G HA2 -0.244 3.717 3.960 0.000 0.000 0.238 53 G HA3 -0.244 3.717 3.960 0.000 0.000 0.238 53 G C 1.085 175.994 174.900 0.016 0.000 1.039 53 G CA 0.623 45.733 45.100 0.017 0.000 0.759 53 G HN 0.739 nan 8.290 nan 0.000 0.501 54 R N -0.198 120.296 120.500 -0.010 0.000 2.093 54 R HA 0.097 4.437 4.340 0.000 0.000 0.224 54 R C 2.951 179.260 176.300 0.014 0.000 1.101 54 R CA 1.165 57.247 56.100 -0.031 0.000 0.979 54 R CB -0.325 29.945 30.300 -0.050 0.000 0.877 54 R HN 0.412 nan 8.270 nan 0.000 0.441 55 G N 2.186 111.015 108.800 0.048 0.000 2.459 55 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 55 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 55 G C 1.200 176.152 174.900 0.087 0.000 1.183 55 G CA 0.664 45.805 45.100 0.068 0.000 0.776 55 G HN 0.243 nan 8.290 nan 0.000 0.552 56 K N 0.755 121.215 120.400 0.101 0.000 2.209 56 K HA 0.086 4.406 4.320 0.000 0.000 0.204 56 K C 2.558 179.228 176.600 0.116 0.000 1.048 56 K CA 0.895 57.249 56.287 0.112 0.000 0.940 56 K CB -0.088 32.495 32.500 0.140 0.000 0.729 56 K HN 0.305 nan 8.250 nan 0.000 0.451 57 A N 0.488 123.370 122.820 0.103 0.000 2.218 57 A HA 0.231 4.551 4.320 0.000 0.000 0.209 57 A C 1.462 179.143 177.584 0.162 0.000 1.168 57 A CA 0.820 52.924 52.037 0.111 0.000 0.804 57 A CB -0.042 18.993 19.000 0.058 0.000 0.834 57 A HN 0.404 nan 8.150 nan 0.000 0.482 58 G N -2.276 106.621 108.800 0.162 0.000 2.179 58 G HA2 -0.108 3.852 3.960 0.000 0.000 0.220 58 G HA3 -0.108 3.852 3.960 0.000 0.000 0.220 58 G C 1.008 176.066 174.900 0.264 0.000 0.990 58 G CA 0.225 45.488 45.100 0.271 0.000 0.646 58 G HN 1.259 nan 8.290 nan 0.000 0.517 59 G N -0.617 108.188 108.800 0.009 0.000 3.088 59 G HA2 0.462 4.422 3.960 0.000 0.000 0.212 59 G HA3 0.462 4.422 3.960 0.000 0.000 0.212 59 G C 0.168 175.129 174.900 0.102 0.000 1.173 59 G CA 0.886 45.881 45.100 -0.174 0.000 0.779 59 G HN 1.133 nan 8.290 nan 0.000 0.540 60 V N 0.053 120.049 119.914 0.138 0.000 2.612 60 V HA 0.495 4.615 4.120 0.000 0.000 0.301 60 V C -0.527 175.583 176.094 0.027 0.000 1.059 60 V CA -0.980 61.356 62.300 0.060 0.000 0.886 60 V CB 1.976 33.822 31.823 0.039 0.000 1.007 60 V HN 0.103 nan 8.190 nan 0.000 0.426 61 K N 2.560 122.890 120.400 -0.116 0.000 2.477 61 K HA 0.806 5.126 4.320 0.000 0.000 0.255 61 K C -1.570 174.969 176.600 -0.103 0.000 0.952 61 K CA -0.794 55.438 56.287 -0.092 0.000 0.826 61 K CB 3.104 35.526 32.500 -0.130 0.000 1.331 61 K HN 0.394 nan 8.250 nan 0.000 0.437 62 V N 2.585 122.483 119.914 -0.028 0.000 2.472 62 V HA 0.476 4.597 4.120 0.000 0.000 0.290 62 V C -0.406 175.704 176.094 0.027 0.000 1.037 62 V CA -0.633 61.670 62.300 0.005 0.000 0.908 62 V CB 1.514 33.344 31.823 0.013 0.000 0.985 62 V HN 0.582 nan 8.190 nan 0.000 0.454 63 V N 2.031 121.998 119.914 0.088 0.000 3.007 63 V HA 0.638 4.759 4.120 0.000 0.000 0.311 63 V C 0.021 176.253 176.094 0.231 0.000 1.120 63 V CA -0.652 61.727 62.300 0.131 0.000 0.980 63 V CB 2.428 34.311 31.823 0.101 0.000 1.033 63 V HN 0.641 nan 8.190 nan 0.000 0.429 64 N N 1.248 120.060 118.700 0.188 0.000 2.236 64 N HA 0.240 4.980 4.740 0.000 0.000 0.196 64 N C 0.123 175.837 175.510 0.339 0.000 1.114 64 N CA 0.839 54.004 53.050 0.191 0.000 0.859 64 N CB 0.667 39.192 38.487 0.063 0.000 0.982 64 N HN 1.053 nan 8.380 nan 0.000 0.493 65 S N -1.660 114.271 115.700 0.386 0.000 2.565 65 S HA 0.375 4.845 4.470 0.000 0.000 0.269 65 S C 0.587 175.268 174.600 0.134 0.000 1.153 65 S CA -0.789 57.606 58.200 0.325 0.000 0.835 65 S CB 2.052 65.349 63.200 0.163 0.000 1.122 65 S HN -0.111 nan 8.310 nan 0.000 0.462 66 K N 0.604 121.009 120.400 0.009 0.000 2.113 66 K HA -0.159 4.161 4.320 0.000 0.000 0.208 66 K C 1.383 177.946 176.600 -0.061 0.000 1.047 66 K CA 1.958 58.160 56.287 -0.143 0.000 0.928 66 K CB -0.276 32.153 32.500 -0.118 0.000 0.716 66 K HN 0.572 nan 8.250 nan 0.000 0.446 67 E N 1.238 121.438 120.200 0.001 0.000 2.058 67 E HA -0.177 4.173 4.350 0.000 0.000 0.194 67 E C 1.616 178.235 176.600 0.031 0.000 0.997 67 E CA 1.479 57.888 56.400 0.015 0.000 0.801 67 E CB -0.277 29.442 29.700 0.030 0.000 0.746 67 E HN 0.307 nan 8.360 nan 0.000 0.450 68 D N 0.113 120.545 120.400 0.053 0.000 2.178 68 D HA -0.116 4.524 4.640 0.000 0.000 0.202 68 D C 2.071 178.416 176.300 0.075 0.000 0.974 68 D CA 0.661 54.706 54.000 0.075 0.000 0.841 68 D CB -0.126 40.728 40.800 0.091 0.000 0.953 68 D HN 0.220 nan 8.370 nan 0.000 0.478 69 I N 1.134 121.710 120.570 0.008 0.000 2.069 69 I HA -0.324 3.846 4.170 0.000 0.000 0.237 69 I C 2.757 178.914 176.117 0.067 0.000 1.053 69 I CA 1.237 62.531 61.300 -0.010 0.000 1.311 69 I CB -0.284 37.622 38.000 -0.157 0.000 1.030 69 I HN -0.100 nan 8.210 nan 0.000 0.398 70 R N 1.163 121.672 120.500 0.016 0.000 2.133 70 R HA -0.234 4.106 4.340 0.000 0.000 0.247 70 R C 2.141 178.476 176.300 0.059 0.000 1.151 70 R CA 1.871 57.986 56.100 0.023 0.000 0.971 70 R CB -0.329 29.968 30.300 -0.005 0.000 0.866 70 R HN 0.454 nan 8.270 nan 0.000 0.447 71 A N -0.620 122.250 122.820 0.083 0.000 1.968 71 A HA -0.071 4.249 4.320 0.000 0.000 0.217 71 A C 1.915 179.585 177.584 0.142 0.000 1.169 71 A CA 0.908 52.996 52.037 0.086 0.000 0.638 71 A CB -0.571 18.477 19.000 0.081 0.000 0.812 71 A HN 0.507 nan 8.150 nan 0.000 0.446 72 F N 0.759 120.743 119.950 0.057 0.000 2.118 72 F HA 0.114 4.641 4.527 0.000 0.000 0.293 72 F C 2.555 178.455 175.800 0.167 0.000 1.102 72 F CA 1.075 59.160 58.000 0.142 0.000 1.247 72 F CB -0.507 38.591 39.000 0.164 0.000 1.017 72 F HN 0.232 nan 8.300 nan 0.000 0.475 73 A N 0.193 123.186 122.820 0.288 0.000 1.927 73 A HA -0.287 4.033 4.320 0.000 0.000 0.220 73 A C 2.117 179.722 177.584 0.036 0.000 1.185 73 A CA 2.283 54.405 52.037 0.141 0.000 0.639 73 A CB -1.053 18.014 19.000 0.111 0.000 0.820 73 A HN 0.600 nan 8.150 nan 0.000 0.451 74 E N -0.877 119.329 120.200 0.009 0.000 2.106 74 E HA -0.144 4.206 4.350 0.000 0.000 0.192 74 E C 1.865 178.400 176.600 -0.109 0.000 0.984 74 E CA 0.800 57.177 56.400 -0.038 0.000 0.806 74 E CB -0.183 29.498 29.700 -0.032 0.000 0.750 74 E HN 0.690 nan 8.360 nan 0.000 0.458 75 N N -1.136 117.449 118.700 -0.191 0.000 2.457 75 N HA -0.100 4.640 4.740 0.000 0.000 0.180 75 N C 0.769 175.913 175.510 -0.610 0.000 1.050 75 N CA 0.714 53.507 53.050 -0.428 0.000 0.906 75 N CB 0.220 38.384 38.487 -0.539 0.000 0.968 75 N HN 0.233 nan 8.380 nan 0.000 0.445 76 W N 0.393 121.544 121.300 -0.249 0.000 3.283 76 W HA 0.367 5.027 4.660 0.000 0.000 0.235 76 W C 0.164 176.591 176.519 -0.154 0.000 1.123 76 W CA -0.549 56.649 57.345 -0.245 0.000 1.534 76 W CB 0.148 29.367 29.460 -0.401 0.000 0.839 76 W HN -0.218 nan 8.180 nan 0.000 0.734 77 L N 1.823 123.115 121.223 0.115 0.000 2.601 77 L HA 0.118 4.458 4.340 0.000 0.000 0.277 77 L C 1.518 178.413 176.870 0.041 0.000 1.219 77 L CA 1.571 56.447 54.840 0.060 0.000 0.915 77 L CB -0.209 41.864 42.059 0.025 0.000 1.160 77 L HN 0.507 nan 8.230 nan 0.000 0.494 78 G N 1.850 110.675 108.800 0.042 0.000 2.205 78 G HA2 -0.258 3.702 3.960 0.000 0.000 0.261 78 G HA3 -0.258 3.702 3.960 0.000 0.000 0.261 78 G C 0.371 175.301 174.900 0.050 0.000 0.980 78 G CA 0.072 45.191 45.100 0.031 0.000 0.632 78 G HN 0.486 nan 8.290 nan 0.000 0.533 79 K N 0.198 120.657 120.400 0.099 0.000 2.148 79 K HA 0.764 5.084 4.320 0.000 0.000 0.239 79 K C 0.797 177.494 176.600 0.163 0.000 1.018 79 K CA -0.624 55.738 56.287 0.125 0.000 0.923 79 K CB 0.426 33.025 32.500 0.166 0.000 1.117 79 K HN 0.294 nan 8.250 nan 0.000 0.477 80 R N 0.748 121.344 120.500 0.160 0.000 2.393 80 R HA 0.389 4.730 4.340 0.000 0.000 0.310 80 R C -0.845 175.563 176.300 0.180 0.000 0.968 80 R CA -1.103 55.070 56.100 0.122 0.000 0.867 80 R CB 1.065 31.410 30.300 0.076 0.000 1.124 80 R HN 0.281 nan 8.270 nan 0.000 0.450 81 L N 3.513 124.785 121.223 0.080 0.000 2.282 81 L HA 0.342 4.682 4.340 0.000 0.000 0.288 81 L C -0.936 175.944 176.870 0.017 0.000 1.033 81 L CA -0.401 54.453 54.840 0.023 0.000 0.807 81 L CB 1.783 43.675 42.059 -0.279 0.000 1.209 81 L HN 0.296 nan 8.230 nan 0.000 0.423 82 V N 4.844 124.795 119.914 0.062 0.000 2.333 82 V HA 0.486 4.606 4.120 0.000 0.000 0.274 82 V C 0.444 176.554 176.094 0.026 0.000 1.028 82 V CA -0.034 62.291 62.300 0.042 0.000 0.851 82 V CB 1.123 32.988 31.823 0.069 0.000 1.000 82 V HN 0.956 nan 8.190 nan 0.000 0.456 83 T N 1.942 116.484 114.554 -0.020 0.000 2.950 83 T HA 0.396 4.746 4.350 0.000 0.000 0.288 83 T C 0.870 175.536 174.700 -0.056 0.000 1.035 83 T CA -0.458 61.615 62.100 -0.045 0.000 1.028 83 T CB 1.227 70.013 68.868 -0.137 0.000 1.109 83 T HN 0.628 nan 8.240 nan 0.000 0.514 84 Y N 0.669 120.982 120.300 0.022 0.000 2.736 84 Y HA 0.072 4.622 4.550 0.000 0.000 0.298 84 Y C 1.573 177.482 175.900 0.016 0.000 1.156 84 Y CA 0.834 58.946 58.100 0.020 0.000 1.384 84 Y CB -0.827 37.645 38.460 0.019 0.000 0.976 84 Y HN 0.690 nan 8.280 nan 0.000 0.556 85 Q N 0.609 120.151 119.800 -0.429 0.000 2.189 85 Q HA 0.167 4.507 4.340 0.000 0.000 0.223 85 Q C 0.508 176.427 176.000 -0.135 0.000 0.828 85 Q CA 0.465 56.094 55.803 -0.290 0.000 0.967 85 Q CB 0.790 29.269 28.738 -0.432 0.000 1.139 85 Q HN 0.547 nan 8.270 nan 0.000 0.497 86 T N -1.506 112.990 114.554 -0.098 0.000 2.922 86 T HA 0.318 4.668 4.350 0.000 0.000 0.281 86 T C 0.124 174.819 174.700 -0.009 0.000 1.005 86 T CA -0.554 61.520 62.100 -0.045 0.000 0.982 86 T CB 1.673 70.519 68.868 -0.037 0.000 1.158 86 T HN 0.097 nan 8.240 nan 0.000 0.566 87 D N 0.309 120.712 120.400 0.006 0.000 2.342 87 D HA 0.446 5.086 4.640 0.000 0.000 0.284 87 D C 1.710 178.027 176.300 0.028 0.000 1.198 87 D CA 0.002 54.014 54.000 0.020 0.000 1.061 87 D CB -0.367 40.447 40.800 0.024 0.000 1.130 87 D HN 0.646 nan 8.370 nan 0.000 0.541 88 A N -1.156 121.684 122.820 0.033 0.000 2.119 88 A HA -0.039 4.281 4.320 0.000 0.000 0.216 88 A C 1.444 179.051 177.584 0.038 0.000 1.152 88 A CA 0.779 52.838 52.037 0.036 0.000 0.708 88 A CB -0.624 18.397 19.000 0.035 0.000 0.805 88 A HN 0.491 nan 8.150 nan 0.000 0.460 89 N N -0.801 117.920 118.700 0.035 0.000 2.294 89 N HA 0.262 5.002 4.740 0.000 0.000 0.186 89 N C 1.112 176.644 175.510 0.037 0.000 1.107 89 N CA 0.929 54.002 53.050 0.037 0.000 0.884 89 N CB 0.264 38.771 38.487 0.034 0.000 1.030 89 N HN 0.546 nan 8.380 nan 0.000 0.482 90 G N 0.941 109.758 108.800 0.029 0.000 2.645 90 G HA2 -0.264 3.696 3.960 0.000 0.000 0.239 90 G HA3 -0.264 3.696 3.960 0.000 0.000 0.239 90 G C -0.800 174.107 174.900 0.012 0.000 1.331 90 G CA -0.432 44.680 45.100 0.020 0.000 0.890 90 G HN 0.298 nan 8.290 nan 0.000 0.572 91 Q N 0.516 120.317 119.800 0.002 0.000 2.397 91 Q HA 0.545 4.885 4.340 0.000 0.000 0.275 91 Q C -2.468 173.532 176.000 -0.000 0.000 1.090 91 Q CA -1.785 54.013 55.803 -0.008 0.000 0.809 91 Q CB 3.230 31.949 28.738 -0.032 0.000 1.362 91 Q HN 0.552 nan 8.270 nan 0.000 0.431 92 P HA 0.013 nan 4.420 nan 0.000 0.271 92 P C -0.763 176.539 177.300 0.004 0.000 1.220 92 P CA 0.001 63.109 63.100 0.015 0.000 0.768 92 P CB 0.706 32.412 31.700 0.011 0.000 0.848 93 V N 5.153 125.076 119.914 0.015 0.000 2.334 93 V HA 0.148 4.268 4.120 0.000 0.000 0.267 93 V C 1.013 177.104 176.094 -0.004 0.000 1.040 93 V CA 0.154 62.446 62.300 -0.014 0.000 0.866 93 V CB -0.058 31.757 31.823 -0.014 0.000 1.019 93 V HN 0.492 nan 8.190 nan 0.000 0.468 94 N N 3.517 122.200 118.700 -0.029 0.000 2.184 94 N HA 0.215 4.955 4.740 0.000 0.000 0.206 94 N C 0.016 175.493 175.510 -0.054 0.000 1.151 94 N CA -0.045 52.990 53.050 -0.025 0.000 0.878 94 N CB 0.707 39.184 38.487 -0.017 0.000 1.014 94 N HN 0.680 nan 8.380 nan 0.000 0.512 95 Q N 0.489 120.239 119.800 -0.083 0.000 2.284 95 Q HA 0.384 4.724 4.340 0.000 0.000 0.269 95 Q C -1.760 174.188 176.000 -0.086 0.000 1.026 95 Q CA -0.601 55.131 55.803 -0.118 0.000 0.831 95 Q CB 1.898 30.515 28.738 -0.202 0.000 1.322 95 Q HN -0.016 nan 8.270 nan 0.000 0.419 96 I N 3.179 123.719 120.570 -0.051 0.000 2.377 96 I HA 0.356 4.526 4.170 0.000 0.000 0.293 96 I C -0.733 175.381 176.117 -0.005 0.000 0.987 96 I CA -0.761 60.554 61.300 0.026 0.000 1.185 96 I CB 1.486 39.551 38.000 0.109 0.000 1.341 96 I HN 0.576 nan 8.210 nan 0.000 0.455 97 L N 8.047 129.286 121.223 0.027 0.000 2.272 97 L HA 0.522 4.862 4.340 0.000 0.000 0.289 97 L C -0.736 176.160 176.870 0.042 0.000 1.032 97 L CA -0.208 54.645 54.840 0.022 0.000 0.810 97 L CB 1.358 43.448 42.059 0.051 0.000 1.205 97 L HN 0.280 nan 8.230 nan 0.000 0.422 98 V N 5.746 125.690 119.914 0.049 0.000 2.334 98 V HA 0.516 4.636 4.120 0.000 0.000 0.281 98 V C -0.321 175.838 176.094 0.108 0.000 1.016 98 V CA -0.504 61.832 62.300 0.060 0.000 0.832 98 V CB 1.098 32.935 31.823 0.022 0.000 0.999 98 V HN 0.887 nan 8.190 nan 0.000 0.439 99 E N 3.786 124.063 120.200 0.127 0.000 2.392 99 E HA 0.857 5.208 4.350 0.000 0.000 0.269 99 E C -0.511 176.218 176.600 0.215 0.000 0.924 99 E CA -1.204 55.278 56.400 0.138 0.000 0.784 99 E CB 2.062 31.805 29.700 0.072 0.000 1.292 99 E HN 0.599 nan 8.360 nan 0.000 0.447 100 A N 0.944 123.873 122.820 0.181 0.000 2.498 100 A HA 0.465 4.785 4.320 0.000 0.000 0.239 100 A C 0.374 177.999 177.584 0.069 0.000 1.068 100 A CA 0.256 52.378 52.037 0.142 0.000 0.766 100 A CB -0.023 19.030 19.000 0.089 0.000 1.003 100 A HN 0.693 nan 8.150 nan 0.000 0.497 101 A N 2.205 125.028 122.820 0.004 0.000 2.386 101 A HA 0.565 4.885 4.320 0.000 0.000 0.248 101 A C 0.589 178.165 177.584 -0.013 0.000 1.082 101 A CA 0.230 52.261 52.037 -0.011 0.000 0.789 101 A CB 0.028 18.991 19.000 -0.061 0.000 1.025 101 A HN 0.865 nan 8.150 nan 0.000 0.490 102 T N 1.194 115.747 114.554 -0.002 0.000 2.856 102 T HA 0.340 4.690 4.350 0.000 0.000 0.283 102 T C -0.891 173.806 174.700 -0.004 0.000 1.008 102 T CA -0.381 61.719 62.100 0.000 0.000 0.997 102 T CB 1.069 69.944 68.868 0.012 0.000 0.992 102 T HN 0.569 nan 8.240 nan 0.000 0.454 103 D N 3.092 123.489 120.400 -0.006 0.000 2.483 103 D HA 0.228 4.868 4.640 0.000 0.000 0.220 103 D C 0.066 176.367 176.300 0.003 0.000 1.173 103 D CA -0.037 53.960 54.000 -0.005 0.000 0.964 103 D CB 0.212 41.006 40.800 -0.010 0.000 1.046 103 D HN 0.442 nan 8.370 nan 0.000 0.517 104 I N 2.052 122.626 120.570 0.007 0.000 2.421 104 I HA 0.068 4.238 4.170 0.000 0.000 0.291 104 I C 1.463 177.588 176.117 0.014 0.000 1.089 104 I CA -0.278 61.030 61.300 0.013 0.000 1.354 104 I CB 1.372 39.383 38.000 0.018 0.000 1.413 104 I HN 0.241 nan 8.210 nan 0.000 0.513 105 A N 6.933 129.762 122.820 0.016 0.000 1.862 105 A HA 0.144 4.464 4.320 0.000 0.000 0.211 105 A C 1.065 178.662 177.584 0.022 0.000 1.220 105 A CA 0.936 52.982 52.037 0.016 0.000 0.616 105 A CB 0.276 19.286 19.000 0.016 0.000 0.878 105 A HN 0.635 nan 8.150 nan 0.000 0.453 106 K N 0.130 120.546 120.400 0.027 0.000 2.435 106 K HA 0.454 4.774 4.320 0.000 0.000 0.251 106 K C -1.652 174.973 176.600 0.042 0.000 0.954 106 K CA -0.373 55.934 56.287 0.033 0.000 0.820 106 K CB 1.765 34.286 32.500 0.035 0.000 1.292 106 K HN 0.354 nan 8.250 nan 0.000 0.436 107 E N 3.477 123.706 120.200 0.049 0.000 2.129 107 E HA 0.309 4.659 4.350 0.000 0.000 0.268 107 E C -0.620 176.030 176.600 0.083 0.000 0.900 107 E CA -0.406 56.030 56.400 0.061 0.000 0.755 107 E CB 1.294 31.030 29.700 0.060 0.000 1.117 107 E HN 0.309 nan 8.360 nan 0.000 0.410 108 L N 1.896 123.178 121.223 0.098 0.000 2.347 108 L HA 0.575 4.915 4.340 0.000 0.000 0.268 108 L C -0.706 176.269 176.870 0.175 0.000 1.019 108 L CA -1.295 53.629 54.840 0.140 0.000 0.806 108 L CB 0.623 42.776 42.059 0.158 0.000 1.339 108 L HN 0.490 nan 8.230 nan 0.000 0.463 109 Y N 1.060 121.413 120.300 0.087 0.000 2.338 109 Y HA 0.649 5.199 4.550 0.000 0.000 0.333 109 Y C -1.547 174.423 175.900 0.117 0.000 0.968 109 Y CA -0.917 57.229 58.100 0.077 0.000 1.123 109 Y CB 1.676 40.165 38.460 0.049 0.000 1.165 109 Y HN 0.373 nan 8.280 nan 0.000 0.452 110 L N 6.196 127.169 121.223 -0.417 0.000 2.376 110 L HA 0.946 5.286 4.340 0.000 0.000 0.275 110 L C -0.646 175.994 176.870 -0.384 0.000 0.987 110 L CA -0.149 54.587 54.840 -0.172 0.000 0.828 110 L CB 1.702 43.724 42.059 -0.062 0.000 1.249 110 L HN 0.807 nan 8.230 nan 0.000 0.409 111 G N 3.020 111.773 108.800 -0.079 0.000 2.690 111 G HA2 0.870 4.830 3.960 0.000 0.000 0.293 111 G HA3 0.870 4.830 3.960 0.000 0.000 0.293 111 G C -2.087 172.730 174.900 -0.139 0.000 1.399 111 G CA -0.177 44.875 45.100 -0.081 0.000 0.890 111 G HN 0.905 nan 8.290 nan 0.000 0.485 112 A N -0.495 122.142 122.820 -0.305 0.000 2.520 112 A HA 0.955 5.275 4.320 0.000 0.000 0.298 112 A C -0.532 176.920 177.584 -0.219 0.000 1.051 112 A CA -0.170 51.493 52.037 -0.624 0.000 0.690 112 A CB 1.758 19.776 19.000 -1.637 0.000 1.281 112 A HN 2.300 nan 8.150 nan 0.000 0.402 113 V N -1.172 118.613 119.914 -0.216 0.000 3.206 113 V HA 0.844 4.964 4.120 0.000 0.000 0.305 113 V C -0.893 175.157 176.094 -0.072 0.000 1.257 113 V CA -0.882 61.399 62.300 -0.032 0.000 1.057 113 V CB 1.478 33.294 31.823 -0.013 0.000 1.075 113 V HN 0.879 nan 8.190 nan 0.000 0.443 114 V N 1.979 121.916 119.914 0.039 0.000 2.385 114 V HA 0.345 4.465 4.120 0.000 0.000 0.269 114 V C -0.135 175.957 176.094 -0.003 0.000 1.043 114 V CA 0.228 62.537 62.300 0.015 0.000 0.906 114 V CB 0.748 32.618 31.823 0.079 0.000 0.995 114 V HN 1.067 nan 8.190 nan 0.000 0.467 115 D N 4.446 124.833 120.400 -0.022 0.000 2.339 115 D HA 0.204 4.844 4.640 0.000 0.000 0.241 115 D C 1.301 177.600 176.300 -0.001 0.000 1.183 115 D CA -0.241 53.752 54.000 -0.012 0.000 0.859 115 D CB 0.716 41.508 40.800 -0.013 0.000 1.067 115 D HN 0.350 nan 8.370 nan 0.000 0.484 116 R N 2.230 122.731 120.500 0.001 0.000 2.090 116 R HA -0.096 4.245 4.340 0.000 0.000 0.228 116 R C 1.923 178.225 176.300 0.004 0.000 1.110 116 R CA 0.701 56.804 56.100 0.004 0.000 0.973 116 R CB -0.330 29.971 30.300 0.002 0.000 0.869 116 R HN 0.435 nan 8.270 nan 0.000 0.440 117 S N 0.639 116.341 115.700 0.002 0.000 2.382 117 S HA -0.117 4.353 4.470 0.000 0.000 0.228 117 S C 1.854 176.458 174.600 0.006 0.000 1.027 117 S CA 1.907 60.109 58.200 0.004 0.000 0.991 117 S CB 0.013 63.215 63.200 0.003 0.000 0.823 117 S HN 0.469 nan 8.310 nan 0.000 0.469 118 S N 0.088 115.792 115.700 0.007 0.000 2.511 118 S HA 0.332 4.802 4.470 0.000 0.000 0.214 118 S C 0.411 175.018 174.600 0.011 0.000 0.997 118 S CA -0.330 57.876 58.200 0.010 0.000 0.908 118 S CB -0.166 63.041 63.200 0.013 0.000 0.803 118 S HN 0.587 nan 8.310 nan 0.000 0.504 119 R N 0.887 121.392 120.500 0.008 0.000 3.246 119 R HA -0.072 4.268 4.340 0.000 0.000 0.260 119 R C -1.013 175.293 176.300 0.010 0.000 1.034 119 R CA 0.291 56.398 56.100 0.011 0.000 0.691 119 R CB -1.555 28.753 30.300 0.014 0.000 1.186 119 R HN 0.293 nan 8.270 nan 0.000 0.416 120 R N -0.456 120.044 120.500 -0.000 0.000 2.710 120 R HA 0.418 4.758 4.340 0.000 0.000 0.270 120 R C -0.500 175.768 176.300 -0.054 0.000 1.021 120 R CA -1.040 55.053 56.100 -0.012 0.000 0.889 120 R CB 1.648 31.948 30.300 -0.000 0.000 1.243 120 R HN -0.000 nan 8.270 nan 0.000 0.464 121 V N 1.887 121.737 119.914 -0.106 0.000 2.530 121 V HA 0.301 4.422 4.120 0.000 0.000 0.282 121 V C 0.063 176.043 176.094 -0.191 0.000 1.048 121 V CA -0.399 61.731 62.300 -0.283 0.000 0.997 121 V CB 1.470 32.987 31.823 -0.510 0.000 0.987 121 V HN 0.347 nan 8.190 nan 0.000 0.477 122 V N 5.899 125.681 119.914 -0.220 0.000 2.407 122 V HA 0.442 4.562 4.120 0.000 0.000 0.291 122 V C -0.523 175.499 176.094 -0.120 0.000 1.018 122 V CA -0.522 61.732 62.300 -0.076 0.000 0.842 122 V CB 1.490 33.295 31.823 -0.030 0.000 0.996 122 V HN 0.641 nan 8.190 nan 0.000 0.426 123 F N 4.940 124.899 119.950 0.016 0.000 2.394 123 F HA 0.611 5.139 4.527 0.000 0.000 0.340 123 F C 0.446 176.316 175.800 0.117 0.000 1.105 123 F CA -0.149 57.899 58.000 0.080 0.000 1.124 123 F CB 1.484 40.607 39.000 0.205 0.000 1.145 123 F HN 0.273 nan 8.300 nan 0.000 0.505 124 M N 3.569 123.333 119.600 0.275 0.000 2.311 124 M HA 0.663 5.143 4.480 0.000 0.000 0.325 124 M C -0.674 175.833 176.300 0.344 0.000 1.061 124 M CA -0.482 54.967 55.300 0.249 0.000 0.957 124 M CB 2.044 34.767 32.600 0.204 0.000 1.646 124 M HN 0.631 nan 8.290 nan 0.000 0.434 125 A N 1.959 124.953 122.820 0.291 0.000 2.384 125 A HA 0.963 5.283 4.320 0.000 0.000 0.312 125 A C -0.801 176.904 177.584 0.203 0.000 1.113 125 A CA -0.603 51.636 52.037 0.336 0.000 0.779 125 A CB 1.932 21.157 19.000 0.375 0.000 1.307 125 A HN 0.755 nan 8.150 nan 0.000 0.436 126 S N -0.980 114.859 115.700 0.232 0.000 2.567 126 S HA 0.476 4.946 4.470 0.000 0.000 0.270 126 S C 0.569 175.246 174.600 0.129 0.000 1.152 126 S CA 0.432 58.688 58.200 0.093 0.000 0.835 126 S CB 0.806 63.979 63.200 -0.046 0.000 1.115 126 S HN 1.662 nan 8.310 nan 0.000 0.459 127 T N -0.225 114.374 114.554 0.074 0.000 3.067 127 T HA 0.195 4.545 4.350 0.000 0.000 0.261 127 T C 0.107 174.840 174.700 0.055 0.000 1.110 127 T CA 0.456 62.599 62.100 0.071 0.000 1.113 127 T CB -0.297 68.606 68.868 0.058 0.000 0.917 127 T HN 0.534 nan 8.240 nan 0.000 0.499 128 E N 2.560 122.777 120.200 0.029 0.000 1.856 128 E HA 0.431 4.781 4.350 0.000 0.000 0.263 128 E C 0.491 177.129 176.600 0.064 0.000 1.137 128 E CA -0.308 56.103 56.400 0.019 0.000 1.007 128 E CB 0.224 29.901 29.700 -0.037 0.000 1.117 128 E HN 0.565 nan 8.360 nan 0.000 0.438 129 G N -0.521 108.337 108.800 0.096 0.000 2.476 129 G HA2 0.450 4.410 3.960 0.000 0.000 0.286 129 G HA3 0.450 4.410 3.960 0.000 0.000 0.286 129 G C 0.794 175.755 174.900 0.102 0.000 1.177 129 G CA -0.179 45.004 45.100 0.138 0.000 0.870 129 G HN 0.496 nan 8.290 nan 0.000 0.528 130 G N -1.783 107.089 108.800 0.119 0.000 2.160 130 G HA2 0.012 3.972 3.960 0.000 0.000 0.244 130 G HA3 0.012 3.972 3.960 0.000 0.000 0.244 130 G C -0.090 174.855 174.900 0.076 0.000 1.022 130 G CA 0.358 45.512 45.100 0.090 0.000 0.741 130 G HN 1.505 nan 8.290 nan 0.000 0.508 131 V N -0.665 119.297 119.914 0.081 0.000 2.932 131 V HA 0.367 4.487 4.120 0.000 0.000 0.307 131 V C 0.219 176.329 176.094 0.027 0.000 1.147 131 V CA -1.407 60.917 62.300 0.039 0.000 0.951 131 V CB 1.973 33.797 31.823 0.003 0.000 1.031 131 V HN 0.400 nan 8.190 nan 0.000 0.426 132 E N 2.258 122.472 120.200 0.023 0.000 2.585 132 E HA -0.040 4.310 4.350 0.000 0.000 0.252 132 E C 0.667 177.222 176.600 -0.076 0.000 0.981 132 E CA 0.007 56.416 56.400 0.014 0.000 0.943 132 E CB 0.764 30.480 29.700 0.027 0.000 0.923 132 E HN 0.588 nan 8.360 nan 0.000 0.486 133 I N 3.873 124.352 120.570 -0.151 0.000 2.830 133 I HA -0.190 3.980 4.170 0.000 0.000 0.263 133 I C 1.519 177.520 176.117 -0.193 0.000 1.230 133 I CA 1.288 62.390 61.300 -0.330 0.000 1.480 133 I CB -0.104 37.466 38.000 -0.716 0.000 1.095 133 I HN 0.523 nan 8.210 nan 0.000 0.455 134 E N 0.193 120.331 120.200 -0.103 0.000 2.072 134 E HA -0.201 4.149 4.350 0.000 0.000 0.191 134 E C 1.988 178.546 176.600 -0.070 0.000 0.985 134 E CA 0.933 57.291 56.400 -0.069 0.000 0.801 134 E CB -0.111 29.571 29.700 -0.030 0.000 0.750 134 E HN 0.480 nan 8.360 nan 0.000 0.452 135 K N 0.609 120.968 120.400 -0.067 0.000 2.097 135 K HA -0.091 4.229 4.320 0.000 0.000 0.206 135 K C 2.206 178.762 176.600 -0.073 0.000 1.049 135 K CA 0.995 57.245 56.287 -0.060 0.000 0.933 135 K CB -0.085 32.383 32.500 -0.054 0.000 0.717 135 K HN 0.046 nan 8.250 nan 0.000 0.442 136 V N 1.392 121.242 119.914 -0.106 0.000 2.548 136 V HA -0.176 3.944 4.120 0.000 0.000 0.249 136 V C 2.390 178.410 176.094 -0.123 0.000 1.055 136 V CA 1.692 63.917 62.300 -0.126 0.000 1.065 136 V CB -0.591 31.127 31.823 -0.176 0.000 0.681 136 V HN 0.283 nan 8.190 nan 0.000 0.462 137 A N 1.280 124.029 122.820 -0.118 0.000 1.832 137 A HA -0.248 4.072 4.320 0.000 0.000 0.214 137 A C 2.294 179.846 177.584 -0.053 0.000 1.200 137 A CA 1.853 53.835 52.037 -0.092 0.000 0.610 137 A CB -0.600 18.350 19.000 -0.084 0.000 0.842 137 A HN 0.718 nan 8.150 nan 0.000 0.444 138 E N -0.476 119.698 120.200 -0.043 0.000 2.110 138 E HA -0.233 4.117 4.350 0.000 0.000 0.193 138 E C 1.803 178.395 176.600 -0.013 0.000 0.988 138 E CA 1.420 57.806 56.400 -0.024 0.000 0.804 138 E CB -0.351 29.335 29.700 -0.023 0.000 0.745 138 E HN 0.725 nan 8.360 nan 0.000 0.458 139 E N 0.204 120.390 120.200 -0.023 0.000 2.051 139 E HA -0.074 4.276 4.350 0.000 0.000 0.189 139 E C 0.955 177.565 176.600 0.016 0.000 0.979 139 E CA 1.634 58.029 56.400 -0.009 0.000 0.803 139 E CB 0.365 30.051 29.700 -0.022 0.000 0.761 139 E HN 0.369 nan 8.360 nan 0.000 0.451 140 T N -1.225 113.313 114.554 -0.027 0.000 3.823 140 T HA 0.190 4.540 4.350 0.000 0.000 0.261 140 T C -2.310 172.274 174.700 -0.194 0.000 0.983 140 T CA -1.161 60.899 62.100 -0.066 0.000 1.151 140 T CB 0.744 69.506 68.868 -0.176 0.000 1.062 140 T HN -0.120 nan 8.240 nan 0.000 0.542 141 P HA -0.227 nan 4.420 nan 0.000 0.222 141 P C 1.148 178.419 177.300 -0.047 0.000 1.139 141 P CA 1.447 64.519 63.100 -0.047 0.000 0.790 141 P CB -0.357 31.353 31.700 0.017 0.000 0.757 142 H N -1.667 117.375 119.070 -0.048 0.000 2.551 142 H HA 0.178 4.734 4.556 0.000 0.000 0.266 142 H C 1.549 176.840 175.328 -0.062 0.000 0.964 142 H CA -0.034 55.997 56.048 -0.030 0.000 1.180 142 H CB -0.835 28.930 29.762 0.005 0.000 1.408 142 H HN 0.184 nan 8.280 nan 0.000 0.563 143 L N 1.421 122.295 121.223 -0.581 0.000 2.645 143 L HA 0.268 4.609 4.340 0.000 0.000 0.234 143 L C 0.007 176.605 176.870 -0.453 0.000 1.165 143 L CA 0.179 54.753 54.840 -0.443 0.000 0.944 143 L CB 0.003 41.815 42.059 -0.411 0.000 1.149 143 L HN 0.150 nan 8.230 nan 0.000 0.446 144 I N -0.526 119.740 120.570 -0.506 0.000 2.447 144 I HA 0.297 4.467 4.170 0.000 0.000 0.287 144 I C -0.501 175.272 176.117 -0.574 0.000 1.023 144 I CA -0.624 60.393 61.300 -0.472 0.000 1.083 144 I CB 1.568 39.426 38.000 -0.237 0.000 1.245 144 I HN 0.040 nan 8.210 nan 0.000 0.434 145 H N 5.563 124.657 119.070 0.040 0.000 2.499 145 H HA 0.615 5.171 4.556 0.000 0.000 0.340 145 H C -0.806 174.568 175.328 0.076 0.000 1.148 145 H CA -0.848 55.228 56.048 0.046 0.000 1.215 145 H CB 2.053 31.832 29.762 0.028 0.000 1.529 145 H HN 0.438 nan 8.280 nan 0.000 0.510 146 K N 1.049 121.547 120.400 0.162 0.000 2.443 146 K HA 0.608 4.928 4.320 0.000 0.000 0.251 146 K C -0.622 176.056 176.600 0.131 0.000 0.972 146 K CA -0.988 55.383 56.287 0.141 0.000 0.833 146 K CB 3.167 35.725 32.500 0.096 0.000 1.317 146 K HN 0.420 nan 8.250 nan 0.000 0.441 147 V N -2.994 117.008 119.914 0.147 0.000 3.167 147 V HA 0.949 5.069 4.120 0.000 0.000 0.310 147 V C -1.465 174.716 176.094 0.146 0.000 1.207 147 V CA -1.111 61.256 62.300 0.111 0.000 1.059 147 V CB 1.815 33.660 31.823 0.036 0.000 1.079 147 V HN 0.893 nan 8.190 nan 0.000 0.446 148 A N 2.104 124.994 122.820 0.117 0.000 2.385 148 A HA 0.778 5.099 4.320 0.000 0.000 0.290 148 A C -0.656 176.985 177.584 0.094 0.000 1.094 148 A CA -0.678 51.416 52.037 0.095 0.000 0.729 148 A CB 0.806 19.844 19.000 0.063 0.000 1.194 148 A HN 1.060 nan 8.150 nan 0.000 0.442 149 L N 1.894 123.175 121.223 0.097 0.000 2.490 149 L HA 0.124 4.465 4.340 0.000 0.000 0.274 149 L C 0.310 177.210 176.870 0.049 0.000 1.201 149 L CA -0.167 54.717 54.840 0.074 0.000 0.869 149 L CB 0.317 42.406 42.059 0.050 0.000 1.123 149 L HN 0.672 nan 8.230 nan 0.000 0.484 150 D N 4.141 124.573 120.400 0.054 0.000 2.225 150 D HA 0.205 4.845 4.640 0.000 0.000 0.248 150 D C -1.802 174.524 176.300 0.044 0.000 1.096 150 D CA -2.112 51.921 54.000 0.054 0.000 0.863 150 D CB 2.011 42.853 40.800 0.071 0.000 1.156 150 D HN 0.167 nan 8.370 nan 0.000 0.450 151 P HA -0.074 nan 4.420 nan 0.000 0.217 151 P C 1.521 178.843 177.300 0.037 0.000 1.151 151 P CA 0.305 63.426 63.100 0.036 0.000 0.828 151 P CB 0.240 31.960 31.700 0.034 0.000 0.788 152 L N -0.107 121.139 121.223 0.039 0.000 2.093 152 L HA -0.077 4.263 4.340 0.000 0.000 0.208 152 L C 1.871 178.766 176.870 0.041 0.000 1.085 152 L CA 2.610 57.472 54.840 0.038 0.000 0.755 152 L CB -1.478 40.604 42.059 0.039 0.000 0.904 152 L HN 0.068 nan 8.230 nan 0.000 0.435 153 T N -3.985 110.598 114.554 0.047 0.000 2.990 153 T HA 0.545 4.895 4.350 0.000 0.000 0.249 153 T C 0.993 175.718 174.700 0.042 0.000 1.039 153 T CA 0.256 62.386 62.100 0.050 0.000 1.036 153 T CB -0.230 68.680 68.868 0.071 0.000 0.994 153 T HN 0.798 nan 8.240 nan 0.000 0.489 154 G N 2.636 111.458 108.800 0.036 0.000 2.746 154 G HA2 0.038 3.998 3.960 0.000 0.000 0.685 154 G HA3 0.038 3.998 3.960 0.000 0.000 0.685 154 G C -2.988 171.922 174.900 0.017 0.000 1.350 154 G CA -0.671 44.443 45.100 0.023 0.000 0.837 154 G HN 0.469 nan 8.290 nan 0.000 0.564 155 P HA 0.351 nan 4.420 nan 0.000 0.266 155 P C -0.155 177.162 177.300 0.027 0.000 1.195 155 P CA 0.278 63.388 63.100 0.015 0.000 0.768 155 P CB 0.590 32.191 31.700 -0.164 0.000 0.838 156 M N 3.263 122.863 119.600 0.000 0.000 2.591 156 M HA 0.287 4.767 4.480 0.000 0.000 0.306 156 M C -1.888 174.342 176.300 -0.117 0.000 1.190 156 M CA -2.506 52.748 55.300 -0.077 0.000 0.889 156 M CB 1.754 34.285 32.600 -0.114 0.000 1.728 156 M HN 0.047 nan 8.290 nan 0.000 0.458 157 P HA -0.141 nan 4.420 nan 0.000 0.218 157 P C 1.284 178.526 177.300 -0.097 0.000 1.149 157 P CA 1.396 64.483 63.100 -0.023 0.000 0.817 157 P CB -0.330 31.392 31.700 0.037 0.000 0.785 158 Y N 0.373 120.654 120.300 -0.032 0.000 2.256 158 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 158 Y C 1.897 177.716 175.900 -0.135 0.000 1.155 158 Y CA 1.039 59.109 58.100 -0.050 0.000 1.203 158 Y CB -1.924 36.525 38.460 -0.018 0.000 0.980 158 Y HN 0.029 nan 8.280 nan 0.000 0.530 159 Q N 0.607 119.907 119.800 -0.833 0.000 2.119 159 Q HA -0.050 4.290 4.340 0.000 0.000 0.201 159 Q C 2.544 178.046 176.000 -0.830 0.000 0.972 159 Q CA 1.244 56.593 55.803 -0.757 0.000 0.847 159 Q CB -0.435 27.763 28.738 -0.900 0.000 0.903 159 Q HN 0.714 nan 8.270 nan 0.000 0.433 160 G N 0.921 109.193 108.800 -0.881 0.000 2.396 160 G HA2 -0.183 3.777 3.960 0.000 0.000 0.214 160 G HA3 -0.183 3.777 3.960 0.000 0.000 0.214 160 G C 1.451 176.192 174.900 -0.266 0.000 1.166 160 G CA 0.102 44.830 45.100 -0.619 0.000 0.793 160 G HN 0.125 nan 8.290 nan 0.000 0.533 161 R N 0.261 120.623 120.500 -0.230 0.000 2.081 161 R HA -0.048 4.292 4.340 0.000 0.000 0.235 161 R C 2.451 178.559 176.300 -0.319 0.000 1.131 161 R CA 1.431 57.333 56.100 -0.331 0.000 0.960 161 R CB -0.316 29.914 30.300 -0.118 0.000 0.856 161 R HN 0.563 nan 8.270 nan 0.000 0.436 162 E N 1.045 121.189 120.200 -0.092 0.000 2.048 162 E HA -0.250 4.100 4.350 0.000 0.000 0.202 162 E C 1.911 178.448 176.600 -0.106 0.000 1.021 162 E CA 1.580 57.986 56.400 0.010 0.000 0.825 162 E CB -0.195 29.517 29.700 0.019 0.000 0.756 162 E HN 0.273 nan 8.360 nan 0.000 0.454 163 L N 0.191 121.281 121.223 -0.221 0.000 2.046 163 L HA -0.180 4.161 4.340 0.000 0.000 0.208 163 L C 2.734 179.267 176.870 -0.561 0.000 1.077 163 L CA 0.993 55.668 54.840 -0.274 0.000 0.747 163 L CB -0.621 41.336 42.059 -0.171 0.000 0.896 163 L HN 0.320 nan 8.230 nan 0.000 0.432 164 A N 0.292 122.621 122.820 -0.819 0.000 1.873 164 A HA -0.254 4.067 4.320 0.000 0.000 0.218 164 A C 2.001 179.224 177.584 -0.602 0.000 1.193 164 A CA 1.855 53.301 52.037 -0.984 0.000 0.629 164 A CB -0.873 17.614 19.000 -0.855 0.000 0.826 164 A HN 0.282 nan 8.150 nan 0.000 0.447 165 F N 0.146 119.930 119.950 -0.276 0.000 2.069 165 F HA -0.141 4.386 4.527 0.000 0.000 0.298 165 F C 2.255 177.919 175.800 -0.227 0.000 1.113 165 F CA 1.709 59.589 58.000 -0.201 0.000 1.214 165 F CB -0.809 38.100 39.000 -0.152 0.000 0.978 165 F HN 0.147 nan 8.300 nan 0.000 0.474 166 K N 0.135 120.472 120.400 -0.105 0.000 2.173 166 K HA -0.178 4.142 4.320 0.000 0.000 0.207 166 K C 1.761 178.209 176.600 -0.255 0.000 1.046 166 K CA 1.280 57.375 56.287 -0.321 0.000 0.929 166 K CB -0.520 31.566 32.500 -0.691 0.000 0.720 166 K HN 0.275 nan 8.250 nan 0.000 0.453 167 L N -0.211 120.898 121.223 -0.190 0.000 2.599 167 L HA 0.072 4.412 4.340 0.000 0.000 0.230 167 L C 0.975 177.813 176.870 -0.054 0.000 1.141 167 L CA 0.278 55.066 54.840 -0.086 0.000 0.877 167 L CB -0.118 41.861 42.059 -0.134 0.000 1.009 167 L HN 0.409 nan 8.230 nan 0.000 0.447 168 G N 0.500 109.273 108.800 -0.046 0.000 2.176 168 G HA2 -0.270 3.690 3.960 0.000 0.000 0.252 168 G HA3 -0.270 3.690 3.960 0.000 0.000 0.252 168 G C 0.156 175.053 174.900 -0.004 0.000 1.024 168 G CA -0.107 44.992 45.100 -0.000 0.000 0.755 168 G HN 0.240 nan 8.290 nan 0.000 0.507 169 L N 0.037 121.226 121.223 -0.057 0.000 2.399 169 L HA 0.690 5.031 4.340 0.000 0.000 0.266 169 L C 0.665 177.529 176.870 -0.011 0.000 1.114 169 L CA -0.512 54.290 54.840 -0.064 0.000 0.804 169 L CB 1.199 43.167 42.059 -0.152 0.000 1.146 169 L HN 0.589 nan 8.230 nan 0.000 0.451 170 E N 1.042 121.249 120.200 0.012 0.000 2.343 170 E HA 0.671 5.021 4.350 0.000 0.000 0.278 170 E C -0.149 176.474 176.600 0.038 0.000 0.910 170 E CA -0.405 56.035 56.400 0.065 0.000 0.757 170 E CB 2.267 32.018 29.700 0.086 0.000 1.218 170 E HN 0.713 nan 8.360 nan 0.000 0.435 171 G N 3.443 112.275 108.800 0.053 0.000 2.545 171 G HA2 -0.391 3.569 3.960 0.000 0.000 0.240 171 G HA3 -0.391 3.569 3.960 0.000 0.000 0.240 171 G C 0.633 175.542 174.900 0.015 0.000 1.172 171 G CA 0.251 45.372 45.100 0.034 0.000 0.949 171 G HN 0.811 nan 8.290 nan 0.000 0.574 172 K N 0.789 121.197 120.400 0.013 0.000 2.217 172 K HA 0.267 4.587 4.320 0.000 0.000 0.202 172 K C 2.490 179.093 176.600 0.005 0.000 1.051 172 K CA 1.651 57.943 56.287 0.009 0.000 0.952 172 K CB -0.145 32.361 32.500 0.010 0.000 0.736 172 K HN 0.443 nan 8.250 nan 0.000 0.453 173 L N 1.385 122.611 121.223 0.005 0.000 2.362 173 L HA -0.079 4.261 4.340 0.000 0.000 0.219 173 L C 2.196 179.065 176.870 -0.002 0.000 1.134 173 L CA 0.200 55.048 54.840 0.012 0.000 0.807 173 L CB -0.081 41.986 42.059 0.014 0.000 0.927 173 L HN 0.050 nan 8.230 nan 0.000 0.447 174 V N -0.256 119.622 119.914 -0.059 0.000 2.407 174 V HA -0.211 3.909 4.120 0.000 0.000 0.245 174 V C 2.443 178.487 176.094 -0.083 0.000 1.041 174 V CA 1.430 63.628 62.300 -0.170 0.000 1.040 174 V CB -0.317 31.327 31.823 -0.299 0.000 0.671 174 V HN 0.546 nan 8.190 nan 0.000 0.455 175 Q N -0.497 119.280 119.800 -0.038 0.000 2.172 175 Q HA -0.228 4.112 4.340 0.000 0.000 0.200 175 Q C 2.117 178.126 176.000 0.016 0.000 0.964 175 Q CA 1.301 57.099 55.803 -0.008 0.000 0.855 175 Q CB -0.261 28.476 28.738 -0.001 0.000 0.918 175 Q HN 0.643 nan 8.270 nan 0.000 0.444 176 Q N 0.209 120.023 119.800 0.024 0.000 2.016 176 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 176 Q C 1.912 177.930 176.000 0.030 0.000 0.978 176 Q CA 1.262 57.075 55.803 0.017 0.000 0.833 176 Q CB -0.151 28.599 28.738 0.020 0.000 0.895 176 Q HN 0.299 nan 8.270 nan 0.000 0.427 177 F N 1.108 121.010 119.950 -0.080 0.000 2.126 177 F HA -0.257 4.270 4.527 0.000 0.000 0.299 177 F C 2.201 177.961 175.800 -0.067 0.000 1.096 177 F CA 1.785 59.737 58.000 -0.081 0.000 1.255 177 F CB -0.432 38.504 39.000 -0.106 0.000 0.997 177 F HN -0.001 nan 8.300 nan 0.000 0.479 178 T N 0.421 115.106 114.554 0.219 0.000 2.684 178 T HA -0.255 4.095 4.350 0.000 0.000 0.267 178 T C 2.068 176.795 174.700 0.045 0.000 1.036 178 T CA 1.766 63.949 62.100 0.139 0.000 1.148 178 T CB -0.345 68.556 68.868 0.055 0.000 0.863 178 T HN 0.218 nan 8.240 nan 0.000 0.436 179 K N 0.394 120.787 120.400 -0.012 0.000 2.063 179 K HA -0.044 4.276 4.320 0.000 0.000 0.208 179 K C 2.238 178.761 176.600 -0.129 0.000 1.048 179 K CA 1.221 57.476 56.287 -0.052 0.000 0.928 179 K CB -0.308 32.163 32.500 -0.047 0.000 0.713 179 K HN 0.356 nan 8.250 nan 0.000 0.442 180 I N 0.301 120.753 120.570 -0.197 0.000 2.394 180 I HA -0.251 3.919 4.170 0.000 0.000 0.251 180 I C 2.165 178.042 176.117 -0.399 0.000 1.136 180 I CA 0.814 61.926 61.300 -0.314 0.000 1.425 180 I CB -0.225 37.535 38.000 -0.401 0.000 1.079 180 I HN 0.157 nan 8.210 nan 0.000 0.425 181 F N 1.253 120.889 119.950 -0.523 0.000 2.128 181 F HA -0.210 4.317 4.527 0.000 0.000 0.295 181 F C 2.439 177.959 175.800 -0.467 0.000 1.100 181 F CA 1.497 59.148 58.000 -0.582 0.000 1.260 181 F CB -0.174 38.530 39.000 -0.494 0.000 1.009 181 F HN -0.114 nan 8.300 nan 0.000 0.476 182 M N 1.045 120.411 119.600 -0.390 0.000 2.108 182 M HA -0.081 4.399 4.480 0.000 0.000 0.261 182 M C 2.562 178.638 176.300 -0.372 0.000 1.066 182 M CA 1.613 56.678 55.300 -0.391 0.000 1.107 182 M CB -2.312 30.216 32.600 -0.120 0.000 1.356 182 M HN 0.354 nan 8.290 nan 0.000 0.406 183 G N -0.361 108.272 108.800 -0.278 0.000 2.402 183 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 183 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 183 G C 1.714 176.451 174.900 -0.272 0.000 1.162 183 G CA 0.410 45.390 45.100 -0.199 0.000 0.777 183 G HN 0.404 nan 8.290 nan 0.000 0.539 184 L N 0.552 121.587 121.223 -0.314 0.000 2.056 184 L HA -0.003 4.337 4.340 0.000 0.000 0.207 184 L C 3.416 180.276 176.870 -0.015 0.000 1.078 184 L CA 0.906 55.651 54.840 -0.158 0.000 0.749 184 L CB -0.396 41.630 42.059 -0.055 0.000 0.901 184 L HN 0.307 nan 8.230 nan 0.000 0.433 185 A N -0.344 122.311 122.820 -0.276 0.000 1.902 185 A HA -0.209 4.112 4.320 0.000 0.000 0.217 185 A C 2.357 179.913 177.584 -0.048 0.000 1.181 185 A CA 2.412 54.361 52.037 -0.146 0.000 0.623 185 A CB -0.898 17.700 19.000 -0.669 0.000 0.818 185 A HN 0.376 nan 8.150 nan 0.000 0.443 186 T N 0.317 114.783 114.554 -0.147 0.000 2.737 186 T HA -0.078 4.272 4.350 0.000 0.000 0.265 186 T C 1.815 176.451 174.700 -0.106 0.000 1.038 186 T CA 1.435 63.488 62.100 -0.077 0.000 1.144 186 T CB -0.419 68.418 68.868 -0.053 0.000 0.866 186 T HN 0.419 nan 8.240 nan 0.000 0.434 187 I N 0.364 120.752 120.570 -0.302 0.000 2.151 187 I HA -0.202 3.968 4.170 0.000 0.000 0.243 187 I C 2.141 178.166 176.117 -0.152 0.000 1.080 187 I CA 1.477 62.517 61.300 -0.434 0.000 1.339 187 I CB -0.461 37.211 38.000 -0.546 0.000 1.039 187 I HN 0.138 nan 8.210 nan 0.000 0.409 188 F N 1.514 121.375 119.950 -0.147 0.000 2.063 188 F HA -0.297 4.230 4.527 0.000 0.000 0.298 188 F C 2.275 178.027 175.800 -0.081 0.000 1.109 188 F CA 1.931 59.873 58.000 -0.098 0.000 1.212 188 F CB -0.346 38.621 39.000 -0.055 0.000 0.973 188 F HN -0.100 nan 8.300 nan 0.000 0.480 189 L N -0.568 120.816 121.223 0.268 0.000 2.044 189 L HA -0.167 4.173 4.340 0.000 0.000 0.205 189 L C 2.427 179.326 176.870 0.047 0.000 1.075 189 L CA 1.550 56.495 54.840 0.176 0.000 0.747 189 L CB -0.809 41.330 42.059 0.134 0.000 0.903 189 L HN 0.118 nan 8.230 nan 0.000 0.435 190 E N -0.032 120.181 120.200 0.022 0.000 2.110 190 E HA -0.156 4.194 4.350 0.000 0.000 0.193 190 E C 1.414 177.997 176.600 -0.027 0.000 0.988 190 E CA 0.758 57.167 56.400 0.015 0.000 0.804 190 E CB 0.210 29.949 29.700 0.066 0.000 0.745 190 E HN 0.244 nan 8.360 nan 0.000 0.458 191 R N 0.831 121.284 120.500 -0.079 0.000 2.466 191 R HA 0.070 4.410 4.340 0.000 0.000 0.279 191 R C -0.458 175.724 176.300 -0.196 0.000 0.976 191 R CA -0.129 55.895 56.100 -0.126 0.000 1.081 191 R CB -0.367 29.843 30.300 -0.150 0.000 1.215 191 R HN 0.075 nan 8.270 nan 0.000 0.546 192 D N 1.366 121.653 120.400 -0.189 0.000 2.686 192 D HA -0.201 4.439 4.640 0.000 0.000 0.235 192 D C -0.123 175.964 176.300 -0.354 0.000 1.160 192 D CA 0.772 54.639 54.000 -0.223 0.000 0.645 192 D CB -0.806 39.881 40.800 -0.188 0.000 1.039 192 D HN 0.252 nan 8.370 nan 0.000 0.423 193 L N -0.701 120.157 121.223 -0.609 0.000 2.479 193 L HA 0.380 4.720 4.340 0.000 0.000 0.248 193 L C 1.747 178.139 176.870 -0.797 0.000 1.205 193 L CA 0.159 54.562 54.840 -0.728 0.000 0.817 193 L CB 0.513 42.034 42.059 -0.897 0.000 1.162 193 L HN 0.076 nan 8.230 nan 0.000 0.486 194 A N 0.992 123.516 122.820 -0.493 0.000 2.211 194 A HA 0.429 4.749 4.320 0.000 0.000 0.208 194 A C 0.039 177.590 177.584 -0.055 0.000 1.250 194 A CA 0.114 52.033 52.037 -0.197 0.000 0.935 194 A CB 0.579 19.508 19.000 -0.119 0.000 0.982 194 A HN 0.533 nan 8.150 nan 0.000 0.490 195 L N -0.571 120.563 121.223 -0.149 0.000 2.545 195 L HA 0.673 5.014 4.340 0.000 0.000 0.258 195 L C -2.289 174.556 176.870 -0.041 0.000 0.942 195 L CA -0.597 54.236 54.840 -0.012 0.000 0.855 195 L CB 1.796 43.833 42.059 -0.037 0.000 1.374 195 L HN 0.094 nan 8.230 nan 0.000 0.411 196 I N 3.402 123.984 120.570 0.020 0.000 2.533 196 I HA 0.467 4.638 4.170 0.000 0.000 0.290 196 I C -1.174 174.926 176.117 -0.028 0.000 1.056 196 I CA -0.388 60.914 61.300 0.003 0.000 1.057 196 I CB 2.218 40.241 38.000 0.038 0.000 1.240 196 I HN 0.693 nan 8.210 nan 0.000 0.423 197 E N 7.321 127.502 120.200 -0.032 0.000 2.343 197 E HA 0.361 4.711 4.350 0.000 0.000 0.260 197 E C -1.508 175.027 176.600 -0.108 0.000 0.908 197 E CA -0.528 55.813 56.400 -0.098 0.000 0.814 197 E CB 1.201 30.904 29.700 0.004 0.000 1.302 197 E HN 0.400 nan 8.360 nan 0.000 0.408 198 I N 4.218 124.652 120.570 -0.226 0.000 2.287 198 I HA 0.343 4.513 4.170 0.000 0.000 0.290 198 I C -0.309 175.669 176.117 -0.232 0.000 1.069 198 I CA -0.566 60.639 61.300 -0.158 0.000 1.237 198 I CB 0.311 38.202 38.000 -0.182 0.000 1.418 198 I HN 0.463 nan 8.210 nan 0.000 0.481 199 N N 9.235 127.887 118.700 -0.081 0.000 2.621 199 N HA 0.428 5.168 4.740 0.000 0.000 0.271 199 N C -3.018 172.529 175.510 0.062 0.000 1.181 199 N CA -0.963 52.099 53.050 0.019 0.000 0.805 199 N CB 2.638 41.216 38.487 0.151 0.000 1.351 199 N HN 0.242 nan 8.380 nan 0.000 0.539 200 P HA 0.386 nan 4.420 nan 0.000 0.289 200 P C -1.049 176.260 177.300 0.015 0.000 1.293 200 P CA -0.831 62.300 63.100 0.051 0.000 0.897 200 P CB 2.133 33.871 31.700 0.063 0.000 1.166 201 L N 2.135 123.361 121.223 0.004 0.000 2.275 201 L HA 0.432 4.772 4.340 0.000 0.000 0.288 201 L C -0.895 175.991 176.870 0.026 0.000 1.046 201 L CA -0.458 54.374 54.840 -0.013 0.000 0.805 201 L CB 1.033 43.076 42.059 -0.027 0.000 1.193 201 L HN 0.053 nan 8.230 nan 0.000 0.426 202 V N 6.665 126.591 119.914 0.019 0.000 2.555 202 V HA 0.441 4.561 4.120 0.000 0.000 0.302 202 V C 0.068 176.179 176.094 0.029 0.000 1.038 202 V CA -0.543 61.775 62.300 0.030 0.000 0.887 202 V CB 1.919 33.757 31.823 0.025 0.000 0.991 202 V HN 0.653 nan 8.190 nan 0.000 0.434 203 I N 4.726 125.317 120.570 0.036 0.000 2.371 203 I HA 0.283 4.453 4.170 0.000 0.000 0.290 203 I C 0.967 177.096 176.117 0.021 0.000 1.028 203 I CA 0.226 61.544 61.300 0.031 0.000 1.345 203 I CB 1.608 39.628 38.000 0.034 0.000 1.407 203 I HN 0.780 nan 8.210 nan 0.000 0.501 204 T N 2.699 117.262 114.554 0.016 0.000 2.847 204 T HA 0.258 4.608 4.350 0.000 0.000 0.279 204 T C 1.122 175.828 174.700 0.010 0.000 0.984 204 T CA -0.838 61.269 62.100 0.011 0.000 0.988 204 T CB 1.154 70.026 68.868 0.007 0.000 1.040 204 T HN 0.405 nan 8.240 nan 0.000 0.528 205 K N 0.533 120.937 120.400 0.006 0.000 2.281 205 K HA -0.096 4.224 4.320 0.000 0.000 0.203 205 K C 1.713 178.315 176.600 0.004 0.000 1.046 205 K CA 1.247 57.536 56.287 0.004 0.000 0.938 205 K CB -0.247 32.254 32.500 0.000 0.000 0.737 205 K HN 0.622 nan 8.250 nan 0.000 0.458 206 Q N -0.888 118.914 119.800 0.003 0.000 2.320 206 Q HA 0.181 4.521 4.340 0.000 0.000 0.201 206 Q C 0.757 176.760 176.000 0.006 0.000 0.910 206 Q CA 0.543 56.348 55.803 0.003 0.000 0.946 206 Q CB 0.511 29.250 28.738 0.002 0.000 1.062 206 Q HN 0.381 nan 8.270 nan 0.000 0.503 207 G N 0.003 108.808 108.800 0.008 0.000 2.137 207 G HA2 -0.197 3.763 3.960 0.000 0.000 0.237 207 G HA3 -0.197 3.763 3.960 0.000 0.000 0.237 207 G C -0.544 174.362 174.900 0.011 0.000 1.002 207 G CA 0.080 45.186 45.100 0.011 0.000 0.702 207 G HN 0.301 nan 8.290 nan 0.000 0.515 208 D N -0.544 119.861 120.400 0.010 0.000 2.374 208 D HA 0.616 5.256 4.640 0.000 0.000 0.239 208 D C 0.555 176.861 176.300 0.010 0.000 0.991 208 D CA -0.553 53.452 54.000 0.008 0.000 0.960 208 D CB 1.587 42.388 40.800 0.003 0.000 1.284 208 D HN 0.126 nan 8.370 nan 0.000 0.512 209 L N 1.204 122.431 121.223 0.006 0.000 2.334 209 L HA 0.548 4.888 4.340 0.000 0.000 0.277 209 L C -0.011 176.847 176.870 -0.021 0.000 1.075 209 L CA -0.483 54.357 54.840 0.000 0.000 0.804 209 L CB 1.292 43.347 42.059 -0.006 0.000 1.174 209 L HN 0.199 nan 8.230 nan 0.000 0.438 210 I N 1.591 122.145 120.570 -0.025 0.000 2.680 210 I HA 0.209 4.379 4.170 0.000 0.000 0.291 210 I C -0.991 175.101 176.117 -0.041 0.000 1.244 210 I CA -0.414 60.867 61.300 -0.031 0.000 1.042 210 I CB 1.852 39.849 38.000 -0.006 0.000 1.277 210 I HN 0.615 nan 8.210 nan 0.000 0.423 211 C N 7.154 126.411 119.300 -0.071 0.000 2.555 211 C HA 0.177 4.638 4.460 0.000 0.000 0.385 211 C C 1.446 176.452 174.990 0.027 0.000 1.296 211 C CA -0.431 58.547 59.018 -0.068 0.000 1.757 211 C CB 0.067 27.699 27.740 -0.179 0.000 2.445 211 C HN 0.721 nan 8.230 nan 0.000 0.571 212 L N 1.906 123.148 121.223 0.032 0.000 2.202 212 L HA 0.219 4.559 4.340 0.000 0.000 0.205 212 L C 0.893 177.807 176.870 0.074 0.000 1.083 212 L CA 1.848 56.719 54.840 0.052 0.000 0.790 212 L CB -0.181 41.902 42.059 0.040 0.000 0.942 212 L HN 0.694 nan 8.230 nan 0.000 0.452 213 D N -1.826 118.621 120.400 0.077 0.000 2.450 213 D HA 0.623 5.263 4.640 0.000 0.000 0.238 213 D C -0.822 175.557 176.300 0.132 0.000 1.020 213 D CA -0.120 53.932 54.000 0.086 0.000 1.010 213 D CB 2.315 43.153 40.800 0.063 0.000 1.342 213 D HN 0.038 nan 8.370 nan 0.000 0.530 214 G N 0.515 109.385 108.800 0.116 0.000 2.734 214 G HA2 0.485 4.445 3.960 0.000 0.000 0.293 214 G HA3 0.485 4.445 3.960 0.000 0.000 0.293 214 G C -1.551 173.363 174.900 0.023 0.000 1.422 214 G CA -0.712 44.485 45.100 0.162 0.000 1.177 214 G HN 0.413 nan 8.290 nan 0.000 0.565 215 K N 2.968 123.381 120.400 0.020 0.000 2.668 215 K HA 0.591 4.911 4.320 0.000 0.000 0.246 215 K C -1.173 175.388 176.600 -0.066 0.000 0.976 215 K CA -0.742 55.520 56.287 -0.043 0.000 0.902 215 K CB 1.110 33.597 32.500 -0.021 0.000 1.172 215 K HN 0.351 nan 8.250 nan 0.000 0.452 216 L N 2.739 123.883 121.223 -0.131 0.000 2.334 216 L HA 0.725 5.065 4.340 0.000 0.000 0.275 216 L C 0.254 177.004 176.870 -0.201 0.000 1.036 216 L CA -1.137 53.606 54.840 -0.161 0.000 0.807 216 L CB 1.983 43.921 42.059 -0.202 0.000 1.231 216 L HN 0.932 nan 8.230 nan 0.000 0.438 217 G N 1.195 109.875 108.800 -0.200 0.000 2.683 217 G HA2 0.647 4.607 3.960 0.000 0.000 0.299 217 G HA3 0.647 4.607 3.960 0.000 0.000 0.299 217 G C -0.852 173.909 174.900 -0.232 0.000 1.432 217 G CA -0.244 44.732 45.100 -0.206 0.000 0.978 217 G HN 0.745 nan 8.290 nan 0.000 0.513 218 A N 1.857 124.544 122.820 -0.222 0.000 2.256 218 A HA 0.724 5.044 4.320 0.000 0.000 0.318 218 A C -0.347 177.126 177.584 -0.185 0.000 1.103 218 A CA -0.554 51.346 52.037 -0.228 0.000 0.860 218 A CB 1.232 20.111 19.000 -0.202 0.000 1.182 218 A HN 0.614 nan 8.150 nan 0.000 0.501 219 D N 0.216 120.508 120.400 -0.179 0.000 2.347 219 D HA 0.400 5.040 4.640 0.000 0.000 0.235 219 D C 1.385 177.627 176.300 -0.097 0.000 1.149 219 D CA 0.445 54.371 54.000 -0.123 0.000 0.850 219 D CB 0.973 41.704 40.800 -0.114 0.000 1.061 219 D HN 0.477 nan 8.370 nan 0.000 0.487 220 G N 4.184 112.944 108.800 -0.067 0.000 2.545 220 G HA2 -0.364 3.596 3.960 0.000 0.000 0.222 220 G HA3 -0.364 3.596 3.960 0.000 0.000 0.222 220 G C 1.356 176.253 174.900 -0.005 0.000 1.126 220 G CA 0.503 45.580 45.100 -0.038 0.000 0.754 220 G HN 0.522 nan 8.290 nan 0.000 0.583 221 N N 0.674 119.383 118.700 0.015 0.000 2.512 221 N HA 0.102 4.842 4.740 0.000 0.000 0.183 221 N C 1.945 177.530 175.510 0.126 0.000 1.073 221 N CA 0.896 54.002 53.050 0.093 0.000 0.911 221 N CB -0.083 38.464 38.487 0.099 0.000 0.964 221 N HN 0.375 nan 8.380 nan 0.000 0.447 222 A N -0.257 122.515 122.820 -0.080 0.000 2.267 222 A HA 0.230 4.550 4.320 0.000 0.000 0.213 222 A C 1.904 179.156 177.584 -0.553 0.000 1.192 222 A CA -0.198 51.598 52.037 -0.401 0.000 0.851 222 A CB -0.202 18.594 19.000 -0.341 0.000 0.881 222 A HN 0.142 nan 8.150 nan 0.000 0.494 223 L N -0.407 120.676 121.223 -0.233 0.000 2.137 223 L HA -0.268 4.072 4.340 0.000 0.000 0.213 223 L C 2.490 179.271 176.870 -0.149 0.000 1.085 223 L CA 1.915 56.658 54.840 -0.162 0.000 0.760 223 L CB -0.870 41.153 42.059 -0.061 0.000 0.893 223 L HN 0.741 nan 8.230 nan 0.000 0.434 224 F N 1.482 121.418 119.950 -0.023 0.000 2.250 224 F HA -0.198 4.329 4.527 0.000 0.000 0.301 224 F C 2.095 177.885 175.800 -0.017 0.000 1.077 224 F CA 1.040 59.029 58.000 -0.018 0.000 1.348 224 F CB -0.708 38.282 39.000 -0.016 0.000 1.040 224 F HN 0.087 nan 8.300 nan 0.000 0.509 225 R N -0.090 119.911 120.500 -0.833 0.000 2.613 225 R HA 0.308 4.648 4.340 0.000 0.000 0.361 225 R C -0.206 175.932 176.300 -0.271 0.000 1.072 225 R CA -0.216 55.623 56.100 -0.435 0.000 1.089 225 R CB -0.102 29.896 30.300 -0.504 0.000 1.343 225 R HN 0.250 nan 8.270 nan 0.000 0.571 226 Q N 0.802 120.465 119.800 -0.230 0.000 2.719 226 Q HA 0.202 4.543 4.340 0.000 0.000 0.376 226 Q C -2.224 173.719 176.000 -0.094 0.000 0.856 226 Q CA -1.862 53.851 55.803 -0.148 0.000 1.038 226 Q CB 1.559 30.196 28.738 -0.168 0.000 1.418 226 Q HN 0.077 nan 8.270 nan 0.000 0.395 227 P HA -0.262 nan 4.420 nan 0.000 0.225 227 P C 0.767 178.046 177.300 -0.034 0.000 1.154 227 P CA 1.667 64.745 63.100 -0.036 0.000 0.933 227 P CB 0.376 32.061 31.700 -0.024 0.000 0.790 228 D N -1.128 119.251 120.400 -0.035 0.000 2.123 228 D HA -0.105 4.535 4.640 0.000 0.000 0.196 228 D C 2.101 178.377 176.300 -0.039 0.000 0.992 228 D CA 0.893 54.875 54.000 -0.030 0.000 0.833 228 D CB -0.745 40.038 40.800 -0.028 0.000 0.954 228 D HN 0.187 nan 8.370 nan 0.000 0.455 229 L N 0.109 121.297 121.223 -0.058 0.000 2.109 229 L HA -0.051 4.289 4.340 0.000 0.000 0.207 229 L C 2.571 179.401 176.870 -0.066 0.000 1.086 229 L CA 0.610 55.404 54.840 -0.076 0.000 0.760 229 L CB -0.208 41.788 42.059 -0.104 0.000 0.910 229 L HN 0.006 nan 8.230 nan 0.000 0.437 230 R N 0.236 120.702 120.500 -0.057 0.000 2.096 230 R HA -0.189 4.151 4.340 0.000 0.000 0.240 230 R C 2.011 178.296 176.300 -0.024 0.000 1.139 230 R CA 1.442 57.519 56.100 -0.039 0.000 0.952 230 R CB 0.008 30.290 30.300 -0.029 0.000 0.854 230 R HN 0.294 nan 8.270 nan 0.000 0.436 231 E N 0.032 120.221 120.200 -0.019 0.000 2.333 231 E HA -0.169 4.181 4.350 0.000 0.000 0.198 231 E C 1.599 178.199 176.600 0.000 0.000 1.007 231 E CA 0.992 57.389 56.400 -0.006 0.000 0.845 231 E CB -0.007 29.692 29.700 -0.002 0.000 0.766 231 E HN 0.505 nan 8.360 nan 0.000 0.507 232 M N 0.385 119.976 119.600 -0.016 0.000 2.495 232 M HA 0.051 4.531 4.480 0.000 0.000 0.237 232 M C 1.057 177.359 176.300 0.004 0.000 1.131 232 M CA -0.049 55.245 55.300 -0.010 0.000 1.032 232 M CB 0.111 32.681 32.600 -0.050 0.000 1.513 232 M HN -0.158 nan 8.290 nan 0.000 0.488 233 R N 1.877 122.379 120.500 0.003 0.000 2.537 233 R HA 0.001 4.341 4.340 0.000 0.000 0.280 233 R C -0.817 175.519 176.300 0.061 0.000 1.058 233 R CA 0.302 56.414 56.100 0.020 0.000 1.057 233 R CB 0.482 30.785 30.300 0.006 0.000 0.973 233 R HN -0.095 nan 8.270 nan 0.000 0.438 234 D N 3.327 123.788 120.400 0.101 0.000 2.477 234 D HA 0.067 4.707 4.640 0.000 0.000 0.239 234 D C 0.443 176.764 176.300 0.035 0.000 1.102 234 D CA -0.330 53.714 54.000 0.073 0.000 0.901 234 D CB 1.349 42.199 40.800 0.083 0.000 1.026 234 D HN 0.522 nan 8.370 nan 0.000 0.515 235 Q N 1.130 120.950 119.800 0.034 0.000 2.234 235 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 235 Q C 1.668 177.676 176.000 0.013 0.000 0.980 235 Q CA 1.020 56.839 55.803 0.026 0.000 0.869 235 Q CB -0.077 28.676 28.738 0.025 0.000 0.912 235 Q HN 0.591 nan 8.270 nan 0.000 0.436 236 S N -0.324 115.376 115.700 0.001 0.000 2.453 236 S HA -0.093 4.378 4.470 0.000 0.000 0.231 236 S C 1.570 176.151 174.600 -0.031 0.000 1.005 236 S CA 0.502 58.698 58.200 -0.005 0.000 0.949 236 S CB 0.170 63.372 63.200 0.003 0.000 0.774 236 S HN 0.169 nan 8.310 nan 0.000 0.510 237 Q N 0.981 120.732 119.800 -0.083 0.000 2.389 237 Q HA 0.294 4.634 4.340 0.000 0.000 0.204 237 Q C 0.192 176.180 176.000 -0.020 0.000 0.944 237 Q CA 0.672 56.396 55.803 -0.133 0.000 0.908 237 Q CB -0.057 28.425 28.738 -0.427 0.000 1.002 237 Q HN 0.759 nan 8.270 nan 0.000 0.493 238 E N 0.809 121.017 120.200 0.013 0.000 2.250 238 E HA 0.115 4.465 4.350 0.000 0.000 0.269 238 E C -0.546 176.077 176.600 0.040 0.000 1.018 238 E CA -0.671 55.752 56.400 0.038 0.000 0.873 238 E CB 0.845 30.573 29.700 0.047 0.000 1.134 238 E HN -0.070 nan 8.360 nan 0.000 0.403 239 D N 2.417 122.851 120.400 0.057 0.000 2.417 239 D HA -0.012 4.628 4.640 0.000 0.000 0.250 239 D C -1.497 174.839 176.300 0.060 0.000 1.166 239 D CA -1.666 52.376 54.000 0.069 0.000 0.881 239 D CB 1.019 41.885 40.800 0.111 0.000 1.164 239 D HN 0.138 nan 8.370 nan 0.000 0.467 240 P HA -0.110 nan 4.420 nan 0.000 0.218 240 P C 1.181 178.490 177.300 0.016 0.000 1.149 240 P CA 0.781 63.898 63.100 0.027 0.000 0.817 240 P CB 0.369 32.080 31.700 0.018 0.000 0.785 241 R N 0.381 120.878 120.500 -0.005 0.000 2.105 241 R HA -0.137 4.203 4.340 0.000 0.000 0.239 241 R C 2.396 178.673 176.300 -0.039 0.000 1.135 241 R CA 1.422 57.466 56.100 -0.094 0.000 0.967 241 R CB -0.522 29.628 30.300 -0.250 0.000 0.861 241 R HN 0.370 nan 8.270 nan 0.000 0.442 242 E N 0.422 120.676 120.200 0.090 0.000 2.051 242 E HA -0.189 4.161 4.350 0.000 0.000 0.192 242 E C 2.043 178.700 176.600 0.096 0.000 0.991 242 E CA 1.302 57.793 56.400 0.152 0.000 0.799 242 E CB -0.124 29.673 29.700 0.162 0.000 0.748 242 E HN 0.387 nan 8.360 nan 0.000 0.449 243 A N 1.156 124.015 122.820 0.066 0.000 1.968 243 A HA -0.224 4.096 4.320 0.000 0.000 0.217 243 A C 2.114 179.730 177.584 0.053 0.000 1.169 243 A CA 1.435 53.504 52.037 0.054 0.000 0.638 243 A CB -0.400 18.624 19.000 0.041 0.000 0.812 243 A HN 0.243 nan 8.150 nan 0.000 0.446 244 Q N -0.238 119.589 119.800 0.044 0.000 2.079 244 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 244 Q C 2.077 178.139 176.000 0.104 0.000 0.974 244 Q CA 1.616 57.456 55.803 0.060 0.000 0.840 244 Q CB -0.379 28.371 28.738 0.020 0.000 0.898 244 Q HN 0.546 nan 8.270 nan 0.000 0.430 245 A N 0.890 123.752 122.820 0.070 0.000 1.902 245 A HA -0.079 4.241 4.320 0.000 0.000 0.217 245 A C 2.320 179.990 177.584 0.143 0.000 1.181 245 A CA 1.606 53.706 52.037 0.105 0.000 0.623 245 A CB -1.067 17.990 19.000 0.095 0.000 0.818 245 A HN 0.578 nan 8.150 nan 0.000 0.443 246 A N -1.132 121.752 122.820 0.107 0.000 2.070 246 A HA -0.181 4.139 4.320 0.000 0.000 0.220 246 A C 2.053 179.661 177.584 0.039 0.000 1.159 246 A CA 1.684 53.769 52.037 0.079 0.000 0.656 246 A CB -0.465 18.573 19.000 0.063 0.000 0.800 246 A HN 0.645 nan 8.150 nan 0.000 0.453 247 Q N -2.197 117.624 119.800 0.034 0.000 2.224 247 Q HA -0.144 4.196 4.340 0.000 0.000 0.203 247 Q C 0.677 176.512 176.000 -0.275 0.000 0.970 247 Q CA 1.145 56.895 55.803 -0.088 0.000 0.865 247 Q CB -0.092 28.605 28.738 -0.068 0.000 0.922 247 Q HN 0.854 nan 8.270 nan 0.000 0.445 248 W N 0.675 121.975 121.300 0.000 0.000 3.015 248 W HA 0.223 4.883 4.660 0.000 0.000 0.429 248 W C -0.510 176.009 176.519 -0.002 0.000 0.976 248 W CA -0.225 57.118 57.345 -0.002 0.000 2.086 248 W CB 0.514 29.969 29.460 -0.009 0.000 1.125 248 W HN 0.077 nan 8.180 nan 0.000 0.721 249 E N 0.305 120.567 120.200 0.104 0.000 2.297 249 E HA -0.234 4.116 4.350 0.000 0.000 0.228 249 E C -0.460 176.205 176.600 0.108 0.000 1.213 249 E CA 0.338 56.790 56.400 0.086 0.000 0.712 249 E CB -1.568 28.167 29.700 0.059 0.000 1.202 249 E HN 0.324 nan 8.360 nan 0.000 0.376 250 L N -0.571 120.726 121.223 0.123 0.000 2.271 250 L HA 0.593 4.933 4.340 0.000 0.000 0.265 250 L C 0.481 177.416 176.870 0.108 0.000 1.013 250 L CA -1.193 53.701 54.840 0.091 0.000 0.820 250 L CB 1.167 43.277 42.059 0.086 0.000 1.352 250 L HN -0.087 nan 8.230 nan 0.000 0.443 251 N N 0.456 119.216 118.700 0.100 0.000 2.762 251 N HA 0.218 4.959 4.740 0.000 0.000 0.252 251 N C -1.564 174.109 175.510 0.271 0.000 1.269 251 N CA -0.299 52.875 53.050 0.208 0.000 0.799 251 N CB 1.062 39.721 38.487 0.287 0.000 1.173 251 N HN 0.443 nan 8.380 nan 0.000 0.516 252 Y N 1.105 121.489 120.300 0.140 0.000 2.301 252 Y HA 0.513 5.063 4.550 0.000 0.000 0.325 252 Y C -0.289 175.747 175.900 0.227 0.000 1.203 252 Y CA -0.197 57.994 58.100 0.152 0.000 1.255 252 Y CB 0.990 39.497 38.460 0.078 0.000 1.232 252 Y HN 0.074 nan 8.280 nan 0.000 0.501 253 V N 5.187 124.999 119.914 -0.171 0.000 2.711 253 V HA 0.619 4.739 4.120 0.000 0.000 0.304 253 V C -0.519 175.270 176.094 -0.508 0.000 1.097 253 V CA -0.897 61.308 62.300 -0.159 0.000 0.906 253 V CB 1.328 33.113 31.823 -0.063 0.000 1.015 253 V HN 1.008 nan 8.190 nan 0.000 0.427 254 A N 4.648 127.259 122.820 -0.349 0.000 2.286 254 A HA 0.955 5.275 4.320 0.000 0.000 0.286 254 A C -0.834 176.693 177.584 -0.096 0.000 1.097 254 A CA -0.072 51.817 52.037 -0.247 0.000 0.821 254 A CB 0.885 19.948 19.000 0.106 0.000 1.076 254 A HN 0.674 nan 8.150 nan 0.000 0.490 255 L N -0.548 120.644 121.223 -0.052 0.000 2.309 255 L HA 0.445 4.785 4.340 0.000 0.000 0.240 255 L C -1.057 175.819 176.870 0.011 0.000 1.136 255 L CA -0.390 54.439 54.840 -0.018 0.000 0.985 255 L CB 1.284 43.328 42.059 -0.026 0.000 1.572 255 L HN 0.594 nan 8.230 nan 0.000 0.426 256 D N 1.052 121.460 120.400 0.012 0.000 2.493 256 D HA 0.599 5.239 4.640 0.000 0.000 0.235 256 D C -0.149 176.164 176.300 0.021 0.000 1.117 256 D CA 0.153 54.166 54.000 0.021 0.000 0.930 256 D CB 1.021 41.833 40.800 0.019 0.000 1.010 256 D HN 0.650 nan 8.370 nan 0.000 0.514 257 G N 0.901 109.716 108.800 0.026 0.000 2.646 257 G HA2 0.229 4.189 3.960 0.000 0.000 0.291 257 G HA3 0.229 4.189 3.960 0.000 0.000 0.291 257 G C 0.326 175.246 174.900 0.032 0.000 1.445 257 G CA -0.841 44.274 45.100 0.026 0.000 0.814 257 G HN 0.171 nan 8.290 nan 0.000 0.495 258 N N -0.964 117.755 118.700 0.032 0.000 2.299 258 N HA 0.138 4.878 4.740 0.000 0.000 0.187 258 N C 0.251 175.784 175.510 0.038 0.000 1.099 258 N CA 0.190 53.261 53.050 0.035 0.000 0.867 258 N CB 0.504 39.009 38.487 0.030 0.000 0.974 258 N HN 0.394 nan 8.380 nan 0.000 0.477 259 I N 0.704 121.296 120.570 0.036 0.000 2.355 259 I HA 0.434 4.604 4.170 0.000 0.000 0.288 259 I C 0.357 176.495 176.117 0.035 0.000 0.999 259 I CA -1.126 60.196 61.300 0.037 0.000 1.163 259 I CB 1.814 39.835 38.000 0.035 0.000 1.316 259 I HN 0.006 nan 8.210 nan 0.000 0.454 260 G N 5.113 113.937 108.800 0.040 0.000 2.390 260 G HA2 0.461 4.421 3.960 0.000 0.000 0.270 260 G HA3 0.461 4.421 3.960 0.000 0.000 0.270 260 G C -0.809 174.093 174.900 0.003 0.000 1.211 260 G CA -0.161 44.957 45.100 0.030 0.000 0.842 260 G HN 0.663 nan 8.290 nan 0.000 0.519 261 C N 2.663 121.950 119.300 -0.022 0.000 2.364 261 C HA 0.616 5.076 4.460 0.000 0.000 0.324 261 C C 0.210 175.139 174.990 -0.102 0.000 1.234 261 C CA -0.748 58.241 59.018 -0.048 0.000 1.417 261 C CB 0.576 28.296 27.740 -0.034 0.000 2.101 261 C HN 0.817 nan 8.230 nan 0.000 0.466 262 M N 4.597 124.119 119.600 -0.130 0.000 2.043 262 M HA 0.718 5.198 4.480 0.000 0.000 0.322 262 M C -1.547 174.668 176.300 -0.142 0.000 0.962 262 M CA 0.068 55.261 55.300 -0.180 0.000 0.927 262 M CB 0.385 32.822 32.600 -0.273 0.000 1.466 262 M HN 0.555 nan 8.290 nan 0.000 0.412 263 V N 3.823 123.642 119.914 -0.159 0.000 3.074 263 V HA 0.544 4.664 4.120 0.000 0.000 0.314 263 V C -0.635 175.395 176.094 -0.107 0.000 1.117 263 V CA -0.994 61.242 62.300 -0.106 0.000 1.014 263 V CB 2.459 34.229 31.823 -0.088 0.000 1.057 263 V HN 0.878 nan 8.190 nan 0.000 0.438 264 N N 1.813 120.484 118.700 -0.047 0.000 2.609 264 N HA 0.627 5.368 4.740 0.000 0.000 0.234 264 N C -0.274 175.227 175.510 -0.016 0.000 1.001 264 N CA 0.060 53.091 53.050 -0.032 0.000 0.926 264 N CB 1.408 39.898 38.487 0.004 0.000 1.130 264 N HN 1.265 nan 8.380 nan 0.000 0.510 265 G N -0.059 108.723 108.800 -0.030 0.000 2.873 265 G HA2 0.323 4.283 3.960 0.000 0.000 0.507 265 G HA3 0.323 4.283 3.960 0.000 0.000 0.507 265 G C 0.292 175.213 174.900 0.035 0.000 1.440 265 G CA -0.345 44.759 45.100 0.007 0.000 1.016 265 G HN 0.643 nan 8.290 nan 0.000 0.615 266 A N 1.180 124.071 122.820 0.118 0.000 1.898 266 A HA 0.323 4.643 4.320 0.000 0.000 0.216 266 A C 2.701 180.442 177.584 0.263 0.000 1.181 266 A CA 2.628 54.855 52.037 0.315 0.000 0.620 266 A CB -0.702 18.516 19.000 0.364 0.000 0.819 266 A HN 2.130 nan 8.150 nan 0.000 0.442 267 G N -0.305 108.572 108.800 0.127 0.000 2.418 267 G HA2 -0.125 3.836 3.960 0.000 0.000 0.217 267 G HA3 -0.125 3.836 3.960 0.000 0.000 0.217 267 G C 1.486 176.429 174.900 0.072 0.000 1.158 267 G CA 1.194 46.342 45.100 0.080 0.000 0.771 267 G HN 0.401 nan 8.290 nan 0.000 0.545 268 L N 1.337 122.591 121.223 0.052 0.000 2.027 268 L HA 0.175 4.515 4.340 0.000 0.000 0.206 268 L C 3.178 180.079 176.870 0.052 0.000 1.074 268 L CA 2.007 56.870 54.840 0.037 0.000 0.745 268 L CB -0.791 41.280 42.059 0.021 0.000 0.898 268 L HN 0.250 nan 8.230 nan 0.000 0.433 269 A N -0.966 121.882 122.820 0.047 0.000 1.948 269 A HA -0.287 4.033 4.320 0.000 0.000 0.220 269 A C 2.299 179.976 177.584 0.155 0.000 1.177 269 A CA 2.414 54.467 52.037 0.026 0.000 0.636 269 A CB -0.568 18.295 19.000 -0.230 0.000 0.815 269 A HN 0.532 nan 8.150 nan 0.000 0.449 270 M N -1.105 118.628 119.600 0.221 0.000 2.156 270 M HA -0.039 4.442 4.480 0.000 0.000 0.264 270 M C 2.374 178.728 176.300 0.089 0.000 1.067 270 M CA 1.256 56.655 55.300 0.164 0.000 1.131 270 M CB -0.539 32.128 32.600 0.112 0.000 1.368 270 M HN 0.509 nan 8.290 nan 0.000 0.416 271 G N -0.061 108.782 108.800 0.071 0.000 2.440 271 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 271 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 271 G C 1.426 176.359 174.900 0.055 0.000 1.154 271 G CA 1.635 46.765 45.100 0.050 0.000 0.767 271 G HN 0.382 nan 8.290 nan 0.000 0.552 272 T N 1.677 116.265 114.554 0.058 0.000 2.684 272 T HA -0.148 4.202 4.350 0.000 0.000 0.267 272 T C 2.534 177.268 174.700 0.057 0.000 1.036 272 T CA 1.730 63.863 62.100 0.055 0.000 1.148 272 T CB -0.259 68.632 68.868 0.039 0.000 0.863 272 T HN 0.308 nan 8.240 nan 0.000 0.436 273 M N 1.087 120.723 119.600 0.061 0.000 2.296 273 M HA -0.036 4.444 4.480 0.000 0.000 0.265 273 M C 1.795 178.123 176.300 0.047 0.000 1.064 273 M CA 1.141 56.474 55.300 0.055 0.000 1.109 273 M CB -0.434 32.206 32.600 0.067 0.000 1.396 273 M HN 0.019 nan 8.290 nan 0.000 0.430 274 D N 0.944 121.370 120.400 0.043 0.000 2.103 274 D HA -0.081 4.559 4.640 0.000 0.000 0.199 274 D C 1.910 178.226 176.300 0.027 0.000 0.978 274 D CA 1.081 55.097 54.000 0.026 0.000 0.829 274 D CB -0.272 40.540 40.800 0.020 0.000 0.981 274 D HN 0.303 nan 8.370 nan 0.000 0.464 275 I N 0.581 121.182 120.570 0.051 0.000 2.208 275 I HA -0.260 3.910 4.170 0.000 0.000 0.245 275 I C 2.117 178.322 176.117 0.148 0.000 1.097 275 I CA 1.018 62.373 61.300 0.092 0.000 1.363 275 I CB 0.087 38.161 38.000 0.124 0.000 1.051 275 I HN -0.178 nan 8.210 nan 0.000 0.413 276 V N 0.697 120.678 119.914 0.113 0.000 2.427 276 V HA -0.269 3.851 4.120 0.000 0.000 0.248 276 V C 2.509 178.651 176.094 0.080 0.000 1.051 276 V CA 2.028 64.393 62.300 0.110 0.000 1.048 276 V CB -0.793 31.071 31.823 0.069 0.000 0.666 276 V HN 0.407 nan 8.190 nan 0.000 0.456 277 K N 0.762 121.189 120.400 0.044 0.000 1.985 277 K HA -0.164 4.156 4.320 0.000 0.000 0.210 277 K C 1.962 178.560 176.600 -0.004 0.000 1.047 277 K CA 1.761 58.060 56.287 0.020 0.000 0.932 277 K CB -1.016 31.489 32.500 0.009 0.000 0.716 277 K HN 0.274 nan 8.250 nan 0.000 0.439 278 L N 0.676 121.872 121.223 -0.045 0.000 2.211 278 L HA -0.204 4.136 4.340 0.000 0.000 0.216 278 L C 0.846 177.566 176.870 -0.250 0.000 1.092 278 L CA 1.992 56.744 54.840 -0.146 0.000 0.767 278 L CB -0.459 41.481 42.059 -0.198 0.000 0.894 278 L HN 0.404 nan 8.230 nan 0.000 0.437 279 H N -1.117 117.960 119.070 0.012 0.000 2.503 279 H HA 0.407 4.963 4.556 0.000 0.000 0.296 279 H C 1.332 176.666 175.328 0.011 0.000 1.097 279 H CA 0.377 56.432 56.048 0.011 0.000 1.055 279 H CB 0.004 29.773 29.762 0.012 0.000 1.580 279 H HN 0.371 nan 8.280 nan 0.000 0.546 280 G N -0.062 108.779 108.800 0.068 0.000 2.179 280 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 280 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 280 G C 0.758 175.687 174.900 0.048 0.000 0.977 280 G CA 0.063 45.194 45.100 0.051 0.000 0.641 280 G HN 0.710 nan 8.290 nan 0.000 0.533 281 G N -0.744 108.091 108.800 0.059 0.000 2.504 281 G HA2 0.573 4.533 3.960 0.000 0.000 0.288 281 G HA3 0.573 4.533 3.960 0.000 0.000 0.288 281 G C -0.542 174.380 174.900 0.036 0.000 1.182 281 G CA -0.142 44.987 45.100 0.048 0.000 0.894 281 G HN 0.281 nan 8.290 nan 0.000 0.521 282 E N 0.980 121.199 120.200 0.032 0.000 2.267 282 E HA 0.361 4.711 4.350 0.000 0.000 0.248 282 E C -2.323 174.293 176.600 0.027 0.000 0.899 282 E CA -2.057 54.358 56.400 0.026 0.000 0.764 282 E CB 1.994 31.708 29.700 0.023 0.000 1.227 282 E HN 0.194 nan 8.360 nan 0.000 0.421 283 P HA 0.053 nan 4.420 nan 0.000 0.271 283 P C -0.315 176.995 177.300 0.018 0.000 1.216 283 P CA 0.053 63.167 63.100 0.024 0.000 0.771 283 P CB 1.684 33.400 31.700 0.027 0.000 0.864 284 A N 2.998 125.829 122.820 0.017 0.000 2.348 284 A HA 0.150 4.470 4.320 0.000 0.000 0.224 284 A C 0.663 178.237 177.584 -0.017 0.000 1.227 284 A CA 0.279 52.325 52.037 0.015 0.000 0.885 284 A CB -0.389 18.633 19.000 0.036 0.000 0.933 284 A HN 0.799 nan 8.150 nan 0.000 0.506 285 N N -1.819 116.858 118.700 -0.039 0.000 4.046 285 N HA 0.114 4.854 4.740 0.000 0.000 0.217 285 N C -1.546 173.936 175.510 -0.046 0.000 1.317 285 N CA -0.491 52.476 53.050 -0.137 0.000 0.871 285 N CB 0.218 38.557 38.487 -0.247 0.000 1.461 285 N HN 0.096 nan 8.380 nan 0.000 0.489 286 F N 1.411 121.204 119.950 -0.262 0.000 2.436 286 F HA 0.758 5.286 4.527 0.000 0.000 0.340 286 F C -1.419 174.289 175.800 -0.153 0.000 1.113 286 F CA -0.761 57.144 58.000 -0.157 0.000 1.022 286 F CB 1.055 39.979 39.000 -0.127 0.000 1.128 286 F HN 0.513 nan 8.300 nan 0.000 0.466 287 L N 6.235 127.106 121.223 -0.586 0.000 2.476 287 L HA 0.418 4.758 4.340 0.000 0.000 0.269 287 L C -2.012 174.466 176.870 -0.653 0.000 0.965 287 L CA -0.476 54.075 54.840 -0.483 0.000 0.845 287 L CB 1.516 43.500 42.059 -0.125 0.000 1.259 287 L HN 0.733 nan 8.230 nan 0.000 0.403 288 D N 4.211 124.232 120.400 -0.633 0.000 2.462 288 D HA 0.351 4.992 4.640 0.000 0.000 0.245 288 D C -0.970 175.223 176.300 -0.177 0.000 1.122 288 D CA -0.282 53.445 54.000 -0.454 0.000 0.864 288 D CB 1.556 42.044 40.800 -0.521 0.000 1.098 288 D HN 0.286 nan 8.370 nan 0.000 0.541 289 V N 4.737 124.576 119.914 -0.125 0.000 2.421 289 V HA 0.335 4.456 4.120 0.000 0.000 0.271 289 V C 1.668 177.754 176.094 -0.013 0.000 1.031 289 V CA 0.655 62.924 62.300 -0.053 0.000 1.032 289 V CB 0.710 32.503 31.823 -0.050 0.000 1.009 289 V HN 0.786 nan 8.190 nan 0.000 0.477 290 G N 4.229 113.040 108.800 0.019 0.000 2.425 290 G HA2 0.155 4.115 3.960 0.000 0.000 0.213 290 G HA3 0.155 4.115 3.960 0.000 0.000 0.213 290 G C 0.793 175.717 174.900 0.039 0.000 1.201 290 G CA 0.550 45.670 45.100 0.033 0.000 0.799 290 G HN 0.860 nan 8.290 nan 0.000 0.534 291 G N -0.373 108.463 108.800 0.059 0.000 2.528 291 G HA2 0.483 4.443 3.960 0.000 0.000 0.289 291 G HA3 0.483 4.443 3.960 0.000 0.000 0.289 291 G C 0.512 175.445 174.900 0.055 0.000 1.192 291 G CA 0.049 45.186 45.100 0.061 0.000 0.921 291 G HN 0.478 nan 8.290 nan 0.000 0.512 292 G N -0.972 107.858 108.800 0.050 0.000 2.414 292 G HA2 0.484 4.444 3.960 0.000 0.000 0.236 292 G HA3 0.484 4.444 3.960 0.000 0.000 0.236 292 G C 0.914 175.841 174.900 0.045 0.000 1.293 292 G CA 0.384 45.509 45.100 0.042 0.000 0.869 292 G HN 1.279 nan 8.290 nan 0.000 0.556 293 A N 2.634 125.471 122.820 0.029 0.000 3.078 293 A HA 0.358 4.678 4.320 0.000 0.000 0.258 293 A C 1.548 179.147 177.584 0.025 0.000 1.971 293 A CA 0.650 52.699 52.037 0.019 0.000 1.524 293 A CB -1.449 17.555 19.000 0.006 0.000 0.871 293 A HN 1.223 nan 8.150 nan 0.000 0.609 294 T N -2.392 112.186 114.554 0.040 0.000 2.748 294 T HA 0.145 4.495 4.350 0.000 0.000 0.304 294 T C 1.193 175.905 174.700 0.019 0.000 1.041 294 T CA 0.288 62.413 62.100 0.040 0.000 1.033 294 T CB 0.810 69.720 68.868 0.070 0.000 0.995 294 T HN 0.509 nan 8.240 nan 0.000 0.536 295 K N 0.483 120.893 120.400 0.016 0.000 1.978 295 K HA -0.206 4.114 4.320 0.000 0.000 0.214 295 K C 2.202 178.779 176.600 -0.037 0.000 1.049 295 K CA 2.075 58.362 56.287 0.001 0.000 0.939 295 K CB -0.386 32.115 32.500 0.003 0.000 0.721 295 K HN 0.738 nan 8.250 nan 0.000 0.441 296 E N 0.199 120.369 120.200 -0.049 0.000 2.097 296 E HA -0.216 4.134 4.350 0.000 0.000 0.196 296 E C 2.096 178.466 176.600 -0.383 0.000 1.000 296 E CA 1.595 57.898 56.400 -0.163 0.000 0.804 296 E CB -0.116 29.561 29.700 -0.037 0.000 0.740 296 E HN 0.269 nan 8.360 nan 0.000 0.454 297 R N 0.126 120.507 120.500 -0.199 0.000 2.075 297 R HA -0.081 4.259 4.340 0.000 0.000 0.232 297 R C 2.110 178.305 176.300 -0.175 0.000 1.126 297 R CA 0.999 56.987 56.100 -0.186 0.000 0.963 297 R CB -0.171 30.183 30.300 0.090 0.000 0.858 297 R HN 0.076 nan 8.270 nan 0.000 0.435 298 V N 0.519 120.378 119.914 -0.091 0.000 2.343 298 V HA -0.253 3.868 4.120 0.000 0.000 0.247 298 V C 2.099 178.195 176.094 0.004 0.000 1.051 298 V CA 2.304 64.574 62.300 -0.050 0.000 1.036 298 V CB -0.451 31.388 31.823 0.028 0.000 0.654 298 V HN 0.505 nan 8.190 nan 0.000 0.451 299 T N -0.710 113.836 114.554 -0.014 0.000 2.652 299 T HA -0.202 4.149 4.350 0.000 0.000 0.267 299 T C 1.906 176.565 174.700 -0.069 0.000 1.039 299 T CA 1.524 63.632 62.100 0.014 0.000 1.153 299 T CB -0.291 68.523 68.868 -0.089 0.000 0.863 299 T HN 0.397 nan 8.240 nan 0.000 0.428 300 E N 1.282 121.306 120.200 -0.294 0.000 2.049 300 E HA -0.154 4.196 4.350 0.000 0.000 0.198 300 E C 2.587 179.068 176.600 -0.197 0.000 1.007 300 E CA 1.470 57.659 56.400 -0.351 0.000 0.809 300 E CB -0.826 28.484 29.700 -0.651 0.000 0.749 300 E HN 0.504 nan 8.360 nan 0.000 0.450 301 A N 0.379 123.083 122.820 -0.195 0.000 1.958 301 A HA -0.216 4.104 4.320 0.000 0.000 0.221 301 A C 2.169 179.636 177.584 -0.195 0.000 1.178 301 A CA 1.614 53.535 52.037 -0.193 0.000 0.642 301 A CB -0.885 17.963 19.000 -0.252 0.000 0.816 301 A HN 0.194 nan 8.150 nan 0.000 0.453 302 F N 0.601 120.496 119.950 -0.092 0.000 2.084 302 F HA -0.148 4.379 4.527 0.000 0.000 0.296 302 F C 2.448 178.206 175.800 -0.069 0.000 1.111 302 F CA 1.845 59.806 58.000 -0.066 0.000 1.224 302 F CB -0.192 38.769 39.000 -0.065 0.000 0.991 302 F HN 0.144 nan 8.300 nan 0.000 0.471 303 K N 0.169 120.615 120.400 0.077 0.000 2.044 303 K HA -0.220 4.100 4.320 0.000 0.000 0.210 303 K C 2.055 178.627 176.600 -0.047 0.000 1.049 303 K CA 1.907 58.195 56.287 0.001 0.000 0.927 303 K CB -1.155 31.317 32.500 -0.047 0.000 0.713 303 K HN 0.263 nan 8.250 nan 0.000 0.443 304 I N 1.652 122.155 120.570 -0.111 0.000 2.099 304 I HA -0.276 3.895 4.170 0.000 0.000 0.239 304 I C 2.512 178.525 176.117 -0.174 0.000 1.066 304 I CA 1.324 62.482 61.300 -0.237 0.000 1.324 304 I CB -0.342 37.445 38.000 -0.355 0.000 1.037 304 I HN 0.074 nan 8.210 nan 0.000 0.401 305 I N -0.001 120.551 120.570 -0.029 0.000 2.118 305 I HA -0.325 3.846 4.170 0.000 0.000 0.241 305 I C 2.038 178.217 176.117 0.102 0.000 1.070 305 I CA 1.657 63.030 61.300 0.122 0.000 1.327 305 I CB -0.475 37.567 38.000 0.069 0.000 1.034 305 I HN 0.191 nan 8.210 nan 0.000 0.405 306 L N 0.670 121.943 121.223 0.083 0.000 2.610 306 L HA -0.031 4.309 4.340 0.000 0.000 0.232 306 L C 2.509 179.406 176.870 0.046 0.000 1.149 306 L CA 0.422 55.310 54.840 0.080 0.000 0.872 306 L CB -0.570 41.549 42.059 0.100 0.000 0.992 306 L HN 0.343 nan 8.230 nan 0.000 0.447 307 S N -1.596 114.117 115.700 0.023 0.000 2.402 307 S HA -0.140 4.330 4.470 0.000 0.000 0.229 307 S C 0.884 175.505 174.600 0.035 0.000 1.021 307 S CA 0.306 58.510 58.200 0.007 0.000 0.974 307 S CB -0.247 62.931 63.200 -0.038 0.000 0.800 307 S HN 0.417 nan 8.310 nan 0.000 0.484 308 D N 1.337 121.777 120.400 0.066 0.000 2.350 308 D HA 0.265 4.905 4.640 0.000 0.000 0.249 308 D C -0.395 175.941 176.300 0.059 0.000 1.119 308 D CA -0.166 53.881 54.000 0.078 0.000 0.886 308 D CB 1.238 42.107 40.800 0.116 0.000 1.195 308 D HN 0.097 nan 8.370 nan 0.000 0.437 309 D N 1.608 122.037 120.400 0.048 0.000 2.369 309 D HA 0.075 4.715 4.640 0.000 0.000 0.211 309 D C 0.981 177.304 176.300 0.037 0.000 1.077 309 D CA 0.193 54.215 54.000 0.038 0.000 0.842 309 D CB 0.416 41.233 40.800 0.029 0.000 0.947 309 D HN 0.314 nan 8.370 nan 0.000 0.509 310 K N -0.139 120.286 120.400 0.042 0.000 2.459 310 K HA 0.109 4.429 4.320 0.000 0.000 0.193 310 K C 0.024 176.649 176.600 0.040 0.000 1.030 310 K CA 0.049 56.359 56.287 0.038 0.000 1.026 310 K CB 0.703 33.225 32.500 0.038 0.000 0.809 310 K HN -0.033 nan 8.250 nan 0.000 0.504 311 V N 2.354 122.298 119.914 0.049 0.000 2.493 311 V HA -0.061 4.060 4.120 0.000 0.000 0.292 311 V C 0.960 177.082 176.094 0.046 0.000 1.016 311 V CA 0.649 62.981 62.300 0.053 0.000 1.097 311 V CB 0.945 32.809 31.823 0.069 0.000 0.947 311 V HN 0.137 nan 8.190 nan 0.000 0.479 312 K N 3.020 123.446 120.400 0.043 0.000 2.370 312 K HA 0.541 4.861 4.320 0.000 0.000 0.194 312 K C 0.284 176.906 176.600 0.038 0.000 1.070 312 K CA 0.786 57.094 56.287 0.036 0.000 0.998 312 K CB 1.010 33.528 32.500 0.030 0.000 0.911 312 K HN 0.803 nan 8.250 nan 0.000 0.533 313 A N -0.271 122.577 122.820 0.046 0.000 2.612 313 A HA 0.624 4.944 4.320 0.000 0.000 0.293 313 A C -1.512 176.112 177.584 0.066 0.000 1.075 313 A CA -0.658 51.410 52.037 0.051 0.000 0.680 313 A CB 1.420 20.443 19.000 0.038 0.000 1.279 313 A HN -0.172 nan 8.150 nan 0.000 0.411 314 V N 1.484 121.451 119.914 0.087 0.000 2.409 314 V HA 0.505 4.625 4.120 0.000 0.000 0.291 314 V C -0.704 175.433 176.094 0.072 0.000 1.020 314 V CA -0.471 61.887 62.300 0.097 0.000 0.848 314 V CB 1.249 33.191 31.823 0.198 0.000 0.990 314 V HN 0.822 nan 8.190 nan 0.000 0.430 315 L N 7.256 128.500 121.223 0.036 0.000 2.255 315 L HA 0.569 4.910 4.340 0.000 0.000 0.289 315 L C -0.223 176.646 176.870 -0.003 0.000 1.046 315 L CA 0.285 55.139 54.840 0.022 0.000 0.816 315 L CB 1.199 43.268 42.059 0.018 0.000 1.197 315 L HN 0.450 nan 8.230 nan 0.000 0.427 316 V N 5.128 125.044 119.914 0.004 0.000 2.567 316 V HA 0.520 4.640 4.120 0.000 0.000 0.289 316 V C -0.176 175.911 176.094 -0.012 0.000 1.049 316 V CA -0.588 61.694 62.300 -0.029 0.000 0.969 316 V CB 1.613 33.433 31.823 -0.006 0.000 0.995 316 V HN 0.891 nan 8.190 nan 0.000 0.471 317 N N 4.119 122.808 118.700 -0.018 0.000 2.599 317 N HA 0.381 5.121 4.740 0.000 0.000 0.283 317 N C -1.530 173.990 175.510 0.016 0.000 1.160 317 N CA -0.358 52.696 53.050 0.006 0.000 0.869 317 N CB 0.978 39.476 38.487 0.019 0.000 1.448 317 N HN 0.540 nan 8.380 nan 0.000 0.535 318 I N 3.154 123.737 120.570 0.021 0.000 2.420 318 I HA 0.330 4.500 4.170 0.000 0.000 0.282 318 I C -1.014 175.146 176.117 0.071 0.000 1.019 318 I CA -0.755 60.568 61.300 0.039 0.000 1.130 318 I CB 0.906 38.912 38.000 0.010 0.000 1.262 318 I HN 0.439 nan 8.210 nan 0.000 0.454 319 F N 6.570 126.515 119.950 -0.008 0.000 2.293 319 F HA 0.689 5.216 4.527 0.000 0.000 0.370 319 F C 0.677 176.476 175.800 -0.001 0.000 1.090 319 F CA -0.108 57.891 58.000 -0.002 0.000 1.133 319 F CB 0.409 39.410 39.000 0.001 0.000 1.360 319 F HN 0.711 nan 8.300 nan 0.000 0.489 320 G N 2.569 111.517 108.800 0.246 0.000 2.582 320 G HA2 0.447 4.407 3.960 0.000 0.000 0.222 320 G HA3 0.447 4.407 3.960 0.000 0.000 0.222 320 G C -0.260 174.705 174.900 0.108 0.000 1.311 320 G CA -0.291 44.940 45.100 0.220 0.000 0.915 320 G HN 2.038 nan 8.290 nan 0.000 0.528 321 G N -2.204 106.648 108.800 0.086 0.000 2.354 321 G HA2 0.465 4.425 3.960 0.000 0.000 0.582 321 G HA3 0.465 4.425 3.960 0.000 0.000 0.582 321 G C 0.314 175.239 174.900 0.041 0.000 1.316 321 G CA 0.154 45.287 45.100 0.054 0.000 0.995 321 G HN 2.252 nan 8.290 nan 0.000 0.573 322 I N -1.264 119.326 120.570 0.033 0.000 3.874 322 I HA 0.522 4.693 4.170 0.000 0.000 0.331 322 I C -0.031 176.100 176.117 0.024 0.000 1.489 322 I CA -0.519 60.797 61.300 0.027 0.000 1.187 322 I CB -0.611 37.403 38.000 0.025 0.000 1.150 322 I HN 0.445 nan 8.210 nan 0.000 0.412 323 V N 0.547 120.475 119.914 0.023 0.000 2.733 323 V HA 0.445 4.565 4.120 0.000 0.000 0.306 323 V C 0.242 176.344 176.094 0.013 0.000 1.084 323 V CA -0.824 61.488 62.300 0.019 0.000 0.905 323 V CB 2.141 33.976 31.823 0.021 0.000 1.010 323 V HN 0.248 nan 8.190 nan 0.000 0.424 324 R N 1.359 121.864 120.500 0.008 0.000 2.489 324 R HA 0.171 4.511 4.340 0.000 0.000 0.287 324 R C 1.012 177.310 176.300 -0.004 0.000 1.053 324 R CA -0.167 55.934 56.100 0.001 0.000 1.036 324 R CB 0.544 30.845 30.300 0.001 0.000 0.966 324 R HN 0.947 nan 8.270 nan 0.000 0.432 325 C N 2.157 121.448 119.300 -0.014 0.000 2.397 325 C HA -0.155 4.305 4.460 0.000 0.000 0.286 325 C C 2.027 177.009 174.990 -0.014 0.000 1.308 325 C CA 1.382 60.387 59.018 -0.021 0.000 1.805 325 C CB -0.897 26.817 27.740 -0.043 0.000 1.952 325 C HN 0.880 nan 8.230 nan 0.000 0.518 326 D N 0.086 120.480 120.400 -0.011 0.000 2.249 326 D HA -0.074 4.566 4.640 0.000 0.000 0.205 326 D C 1.919 178.217 176.300 -0.002 0.000 0.962 326 D CA 0.743 54.739 54.000 -0.008 0.000 0.860 326 D CB -0.595 40.200 40.800 -0.008 0.000 0.955 326 D HN 0.451 nan 8.370 nan 0.000 0.505 327 L N 0.308 121.532 121.223 0.001 0.000 2.141 327 L HA -0.045 4.295 4.340 0.000 0.000 0.209 327 L C 2.734 179.609 176.870 0.009 0.000 1.094 327 L CA 0.598 55.441 54.840 0.005 0.000 0.763 327 L CB -0.241 41.823 42.059 0.008 0.000 0.908 327 L HN -0.046 nan 8.230 nan 0.000 0.437 328 I N -0.139 120.436 120.570 0.010 0.000 2.252 328 I HA -0.255 3.915 4.170 0.000 0.000 0.245 328 I C 2.753 178.883 176.117 0.022 0.000 1.102 328 I CA 1.095 62.404 61.300 0.016 0.000 1.385 328 I CB -0.331 37.676 38.000 0.012 0.000 1.064 328 I HN 0.179 nan 8.210 nan 0.000 0.414 329 A N 0.195 123.023 122.820 0.013 0.000 1.972 329 A HA -0.246 4.074 4.320 0.000 0.000 0.219 329 A C 1.904 179.494 177.584 0.010 0.000 1.169 329 A CA 2.024 54.068 52.037 0.013 0.000 0.635 329 A CB -0.522 18.479 19.000 0.002 0.000 0.810 329 A HN 0.331 nan 8.150 nan 0.000 0.446 330 D N -0.337 120.067 120.400 0.006 0.000 2.084 330 D HA -0.046 4.594 4.640 0.000 0.000 0.196 330 D C 2.202 178.505 176.300 0.005 0.000 0.985 330 D CA 1.550 55.551 54.000 0.002 0.000 0.826 330 D CB -0.797 40.004 40.800 0.002 0.000 0.978 330 D HN 0.361 nan 8.370 nan 0.000 0.456 331 G N 1.030 109.839 108.800 0.015 0.000 2.476 331 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 331 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 331 G C 1.812 176.738 174.900 0.044 0.000 1.164 331 G CA 0.720 45.834 45.100 0.024 0.000 0.768 331 G HN 0.274 nan 8.290 nan 0.000 0.560 332 I N 0.404 121.014 120.570 0.067 0.000 2.099 332 I HA -0.178 3.992 4.170 0.000 0.000 0.239 332 I C 2.728 178.841 176.117 -0.007 0.000 1.066 332 I CA 1.041 62.405 61.300 0.106 0.000 1.324 332 I CB -0.377 37.697 38.000 0.124 0.000 1.037 332 I HN 0.125 nan 8.210 nan 0.000 0.401 333 I N 0.970 121.531 120.570 -0.015 0.000 2.248 333 I HA -0.276 3.894 4.170 0.000 0.000 0.248 333 I C 2.601 178.678 176.117 -0.067 0.000 1.107 333 I CA 1.787 63.059 61.300 -0.045 0.000 1.373 333 I CB -0.700 37.283 38.000 -0.028 0.000 1.055 333 I HN 0.303 nan 8.210 nan 0.000 0.418 334 G N 0.013 108.785 108.800 -0.047 0.000 2.434 334 G HA2 -0.240 3.721 3.960 0.000 0.000 0.214 334 G HA3 -0.240 3.721 3.960 0.000 0.000 0.214 334 G C 1.852 176.700 174.900 -0.085 0.000 1.202 334 G CA 0.802 45.871 45.100 -0.052 0.000 0.788 334 G HN 0.495 nan 8.290 nan 0.000 0.539 335 A N 0.233 123.003 122.820 -0.083 0.000 1.884 335 A HA -0.105 4.215 4.320 0.000 0.000 0.219 335 A C 2.627 180.033 177.584 -0.298 0.000 1.197 335 A CA 2.446 54.401 52.037 -0.136 0.000 0.637 335 A CB -1.016 17.980 19.000 -0.008 0.000 0.827 335 A HN 0.373 nan 8.150 nan 0.000 0.450 336 V N -0.449 119.228 119.914 -0.394 0.000 2.324 336 V HA -0.294 3.826 4.120 0.000 0.000 0.250 336 V C 2.981 178.939 176.094 -0.227 0.000 1.060 336 V CA 2.277 64.338 62.300 -0.399 0.000 1.042 336 V CB -1.248 30.373 31.823 -0.336 0.000 0.650 336 V HN 0.683 nan 8.190 nan 0.000 0.450 337 A N -0.661 122.065 122.820 -0.156 0.000 1.898 337 A HA -0.165 4.155 4.320 0.000 0.000 0.214 337 A C 2.332 179.860 177.584 -0.093 0.000 1.183 337 A CA 1.466 53.440 52.037 -0.105 0.000 0.622 337 A CB -0.355 18.599 19.000 -0.077 0.000 0.824 337 A HN 0.607 nan 8.150 nan 0.000 0.444 338 E N -0.297 119.846 120.200 -0.095 0.000 2.170 338 E HA -0.047 4.303 4.350 0.000 0.000 0.191 338 E C 1.414 177.967 176.600 -0.077 0.000 0.981 338 E CA 1.101 57.457 56.400 -0.074 0.000 0.830 338 E CB 0.064 29.727 29.700 -0.060 0.000 0.775 338 E HN 0.262 nan 8.360 nan 0.000 0.470 339 V N 0.458 120.309 119.914 -0.106 0.000 3.235 339 V HA 0.077 4.197 4.120 0.000 0.000 0.259 339 V C 1.140 177.177 176.094 -0.094 0.000 1.133 339 V CA 0.960 63.205 62.300 -0.092 0.000 1.128 339 V CB 0.068 31.831 31.823 -0.099 0.000 0.757 339 V HN 0.557 nan 8.190 nan 0.000 0.469 340 G N 1.102 109.833 108.800 -0.115 0.000 2.324 340 G HA2 -0.200 3.760 3.960 0.000 0.000 0.292 340 G HA3 -0.200 3.760 3.960 0.000 0.000 0.292 340 G C -0.009 174.829 174.900 -0.103 0.000 1.079 340 G CA 0.193 45.236 45.100 -0.096 0.000 1.026 340 G HN 0.384 nan 8.290 nan 0.000 0.506 341 V N -0.054 119.763 119.914 -0.162 0.000 2.521 341 V HA 0.165 4.285 4.120 0.000 0.000 0.286 341 V C 1.099 177.140 176.094 -0.089 0.000 1.034 341 V CA 0.825 63.041 62.300 -0.140 0.000 1.045 341 V CB 0.928 32.596 31.823 -0.258 0.000 0.974 341 V HN 0.576 nan 8.190 nan 0.000 0.480 342 N N 2.485 121.157 118.700 -0.047 0.000 2.389 342 N HA 0.317 5.057 4.740 0.000 0.000 0.260 342 N C -0.572 174.928 175.510 -0.016 0.000 1.191 342 N CA -0.273 52.757 53.050 -0.033 0.000 0.885 342 N CB 1.044 39.518 38.487 -0.023 0.000 1.162 342 N HN 0.614 nan 8.380 nan 0.000 0.512 343 V N -2.601 117.305 119.914 -0.012 0.000 2.823 343 V HA 0.690 4.810 4.120 0.000 0.000 0.312 343 V C -2.646 173.452 176.094 0.007 0.000 1.072 343 V CA -2.901 59.404 62.300 0.008 0.000 0.937 343 V CB 1.748 33.591 31.823 0.033 0.000 1.013 343 V HN -0.111 nan 8.190 nan 0.000 0.430 344 P HA 0.211 nan 4.420 nan 0.000 0.266 344 P C -0.639 176.683 177.300 0.035 0.000 1.195 344 P CA 0.150 63.258 63.100 0.013 0.000 0.768 344 P CB 0.711 32.418 31.700 0.012 0.000 0.838 345 V N 3.889 123.825 119.914 0.037 0.000 2.444 345 V HA 0.282 4.402 4.120 0.000 0.000 0.294 345 V C 0.226 176.349 176.094 0.049 0.000 1.022 345 V CA -0.792 61.552 62.300 0.073 0.000 0.850 345 V CB 2.039 33.926 31.823 0.107 0.000 0.992 345 V HN 0.258 nan 8.190 nan 0.000 0.426 346 V N 5.289 125.230 119.914 0.046 0.000 2.472 346 V HA 0.588 4.708 4.120 0.000 0.000 0.290 346 V C -0.233 175.880 176.094 0.032 0.000 1.037 346 V CA -0.471 61.845 62.300 0.027 0.000 0.908 346 V CB 1.922 33.755 31.823 0.017 0.000 0.985 346 V HN 0.635 nan 8.190 nan 0.000 0.454 347 V N 5.171 125.098 119.914 0.022 0.000 2.525 347 V HA 0.525 4.645 4.120 0.000 0.000 0.299 347 V C -0.207 175.888 176.094 0.003 0.000 1.034 347 V CA -0.775 61.538 62.300 0.021 0.000 0.863 347 V CB 1.951 33.792 31.823 0.030 0.000 0.999 347 V HN 0.766 nan 8.190 nan 0.000 0.423 348 R N 5.316 125.815 120.500 -0.001 0.000 2.246 348 R HA 0.606 4.946 4.340 0.000 0.000 0.332 348 R C -1.452 174.831 176.300 -0.028 0.000 0.974 348 R CA -0.371 55.721 56.100 -0.014 0.000 0.837 348 R CB 0.824 31.123 30.300 -0.002 0.000 1.145 348 R HN 0.723 nan 8.270 nan 0.000 0.467 349 L N 2.675 123.868 121.223 -0.050 0.000 2.330 349 L HA 0.513 4.853 4.340 0.000 0.000 0.271 349 L C -0.365 176.421 176.870 -0.141 0.000 1.013 349 L CA -0.851 53.945 54.840 -0.073 0.000 0.816 349 L CB 1.921 43.947 42.059 -0.055 0.000 1.287 349 L HN 0.520 nan 8.230 nan 0.000 0.435 350 E N 1.145 121.210 120.200 -0.225 0.000 2.367 350 E HA 0.619 4.969 4.350 0.000 0.000 0.292 350 E C -0.637 175.670 176.600 -0.488 0.000 0.900 350 E CA 0.152 56.295 56.400 -0.429 0.000 0.807 350 E CB 1.421 30.703 29.700 -0.696 0.000 1.337 350 E HN 0.757 nan 8.360 nan 0.000 0.394 351 G N 3.172 111.778 108.800 -0.324 0.000 2.366 351 G HA2 -0.016 3.944 3.960 0.000 0.000 0.190 351 G HA3 -0.016 3.944 3.960 0.000 0.000 0.190 351 G C -1.158 173.683 174.900 -0.099 0.000 1.299 351 G CA -0.849 44.138 45.100 -0.189 0.000 1.056 351 G HN 0.409 nan 8.290 nan 0.000 0.468 352 N N 1.945 120.614 118.700 -0.052 0.000 2.452 352 N HA 0.366 5.107 4.740 0.000 0.000 0.266 352 N C 0.544 176.034 175.510 -0.034 0.000 1.175 352 N CA 0.560 53.591 53.050 -0.032 0.000 0.945 352 N CB 0.404 38.884 38.487 -0.012 0.000 1.063 352 N HN 0.569 nan 8.380 nan 0.000 0.472 353 N N 0.154 118.835 118.700 -0.032 0.000 2.850 353 N HA -0.216 4.525 4.740 0.000 0.000 0.249 353 N C 0.747 176.235 175.510 -0.036 0.000 1.060 353 N CA 0.891 53.924 53.050 -0.028 0.000 0.825 353 N CB -1.344 37.131 38.487 -0.019 0.000 1.132 353 N HN 0.612 nan 8.380 nan 0.000 0.564 354 A N 0.648 123.436 122.820 -0.053 0.000 1.859 354 A HA -0.231 4.089 4.320 0.000 0.000 0.217 354 A C 2.024 179.579 177.584 -0.048 0.000 1.198 354 A CA 1.940 53.938 52.037 -0.065 0.000 0.629 354 A CB -0.332 18.608 19.000 -0.100 0.000 0.830 354 A HN 0.533 nan 8.150 nan 0.000 0.446 355 E N -0.837 119.337 120.200 -0.043 0.000 2.077 355 E HA -0.194 4.156 4.350 0.000 0.000 0.193 355 E C 2.011 178.596 176.600 -0.025 0.000 0.989 355 E CA 1.265 57.646 56.400 -0.032 0.000 0.800 355 E CB -0.366 29.317 29.700 -0.029 0.000 0.746 355 E HN 0.492 nan 8.360 nan 0.000 0.452 356 L N 1.155 122.364 121.223 -0.023 0.000 2.012 356 L HA -0.076 4.264 4.340 0.000 0.000 0.210 356 L C 2.237 179.097 176.870 -0.017 0.000 1.073 356 L CA 2.331 57.160 54.840 -0.018 0.000 0.748 356 L CB -1.014 41.036 42.059 -0.015 0.000 0.891 356 L HN 0.091 nan 8.230 nan 0.000 0.431 357 G N -1.238 107.550 108.800 -0.020 0.000 2.422 357 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 357 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 357 G C 1.511 176.402 174.900 -0.015 0.000 1.146 357 G CA 0.633 45.723 45.100 -0.016 0.000 0.769 357 G HN 0.643 nan 8.290 nan 0.000 0.547 358 A N -0.036 122.773 122.820 -0.019 0.000 2.168 358 A HA 0.144 4.464 4.320 0.000 0.000 0.215 358 A C 2.146 179.722 177.584 -0.014 0.000 1.152 358 A CA 1.710 53.737 52.037 -0.017 0.000 0.716 358 A CB -0.185 18.801 19.000 -0.022 0.000 0.794 358 A HN 0.315 nan 8.150 nan 0.000 0.465 359 K N 0.394 120.785 120.400 -0.014 0.000 2.202 359 K HA 0.017 4.337 4.320 0.000 0.000 0.201 359 K C 1.558 178.151 176.600 -0.011 0.000 1.051 359 K CA 0.985 57.265 56.287 -0.013 0.000 0.977 359 K CB -0.155 32.338 32.500 -0.012 0.000 0.792 359 K HN 0.444 nan 8.250 nan 0.000 0.469 360 K N 0.948 121.341 120.400 -0.011 0.000 2.057 360 K HA -0.068 4.252 4.320 0.000 0.000 0.207 360 K C 2.261 178.854 176.600 -0.011 0.000 1.049 360 K CA 1.152 57.433 56.287 -0.010 0.000 0.931 360 K CB -0.109 32.386 32.500 -0.009 0.000 0.714 360 K HN 0.092 nan 8.250 nan 0.000 0.440 361 L N 0.584 121.802 121.223 -0.009 0.000 1.970 361 L HA -0.228 4.112 4.340 0.000 0.000 0.212 361 L C 2.676 179.539 176.870 -0.011 0.000 1.071 361 L CA 1.441 56.276 54.840 -0.009 0.000 0.751 361 L CB -0.755 41.301 42.059 -0.004 0.000 0.889 361 L HN 0.246 nan 8.230 nan 0.000 0.432 362 A N -0.157 122.657 122.820 -0.011 0.000 1.908 362 A HA -0.249 4.071 4.320 0.000 0.000 0.218 362 A C 1.866 179.443 177.584 -0.012 0.000 1.181 362 A CA 2.150 54.181 52.037 -0.011 0.000 0.627 362 A CB -0.600 18.393 19.000 -0.011 0.000 0.818 362 A HN 0.414 nan 8.150 nan 0.000 0.445 363 D N -0.161 120.232 120.400 -0.012 0.000 2.264 363 D HA -0.103 4.537 4.640 0.000 0.000 0.208 363 D C 2.323 178.614 176.300 -0.014 0.000 0.966 363 D CA 1.341 55.334 54.000 -0.012 0.000 0.864 363 D CB -0.339 40.455 40.800 -0.011 0.000 0.933 363 D HN 0.590 nan 8.370 nan 0.000 0.499 364 S N -0.188 115.502 115.700 -0.016 0.000 2.407 364 S HA -0.155 4.315 4.470 0.000 0.000 0.235 364 S C 1.987 176.574 174.600 -0.021 0.000 1.036 364 S CA 2.095 60.283 58.200 -0.019 0.000 1.013 364 S CB -0.355 62.831 63.200 -0.023 0.000 0.820 364 S HN 0.383 nan 8.310 nan 0.000 0.476 365 G N 0.735 109.523 108.800 -0.019 0.000 2.268 365 G HA2 -0.242 3.718 3.960 0.000 0.000 0.240 365 G HA3 -0.242 3.718 3.960 0.000 0.000 0.240 365 G C 0.170 175.056 174.900 -0.023 0.000 1.010 365 G CA 0.278 45.366 45.100 -0.020 0.000 0.618 365 G HN 0.604 nan 8.290 nan 0.000 0.516 366 L N 0.288 121.494 121.223 -0.029 0.000 2.456 366 L HA 0.324 4.664 4.340 0.000 0.000 0.246 366 L C 1.097 177.950 176.870 -0.030 0.000 1.238 366 L CA -0.332 54.486 54.840 -0.036 0.000 0.826 366 L CB 0.099 42.128 42.059 -0.051 0.000 1.150 366 L HN 0.118 nan 8.230 nan 0.000 0.514 367 N N 1.413 120.093 118.700 -0.033 0.000 3.324 367 N HA 0.329 5.069 4.740 0.000 0.000 0.302 367 N C -1.088 174.411 175.510 -0.018 0.000 1.360 367 N CA 0.045 53.081 53.050 -0.023 0.000 1.190 367 N CB -0.328 38.145 38.487 -0.022 0.000 1.462 367 N HN 0.350 nan 8.380 nan 0.000 0.532 368 I N 2.189 122.750 120.570 -0.015 0.000 2.410 368 I HA 0.342 4.512 4.170 0.000 0.000 0.286 368 I C -0.404 175.712 176.117 -0.001 0.000 1.009 368 I CA -0.819 60.478 61.300 -0.005 0.000 1.111 368 I CB 1.568 39.562 38.000 -0.011 0.000 1.262 368 I HN -0.015 nan 8.210 nan 0.000 0.443 369 I N 5.980 126.553 120.570 0.005 0.000 2.312 369 I HA 0.384 4.554 4.170 0.000 0.000 0.290 369 I C 0.581 176.698 176.117 0.000 0.000 1.008 369 I CA -0.095 61.205 61.300 0.000 0.000 1.226 369 I CB 1.616 39.616 38.000 -0.000 0.000 1.371 369 I HN 0.575 nan 8.210 nan 0.000 0.468 370 A N 5.748 128.565 122.820 -0.004 0.000 2.347 370 A HA 0.752 5.072 4.320 0.000 0.000 0.287 370 A C 0.392 177.969 177.584 -0.012 0.000 1.199 370 A CA -0.368 51.664 52.037 -0.007 0.000 0.851 370 A CB 0.056 19.050 19.000 -0.010 0.000 1.118 370 A HN 0.787 nan 8.150 nan 0.000 0.525 371 A N 3.061 125.873 122.820 -0.013 0.000 2.304 371 A HA 0.557 4.877 4.320 0.000 0.000 0.271 371 A C 0.349 177.921 177.584 -0.020 0.000 1.091 371 A CA -0.475 51.552 52.037 -0.017 0.000 0.812 371 A CB 0.341 19.331 19.000 -0.017 0.000 1.056 371 A HN 0.740 nan 8.150 nan 0.000 0.489 372 K N 1.220 121.607 120.400 -0.021 0.000 2.319 372 K HA 0.484 4.804 4.320 0.000 0.000 0.237 372 K C 0.197 176.785 176.600 -0.019 0.000 1.113 372 K CA 0.629 56.903 56.287 -0.021 0.000 1.072 372 K CB 0.417 32.906 32.500 -0.018 0.000 1.734 372 K HN 1.401 nan 8.250 nan 0.000 0.429 373 G N 0.821 109.609 108.800 -0.019 0.000 2.663 373 G HA2 -0.227 3.733 3.960 0.000 0.000 0.686 373 G HA3 -0.227 3.733 3.960 0.000 0.000 0.686 373 G C -0.066 174.832 174.900 -0.004 0.000 1.288 373 G CA -0.574 44.521 45.100 -0.009 0.000 0.836 373 G HN 0.382 nan 8.290 nan 0.000 0.584 374 L N 0.102 121.334 121.223 0.015 0.000 2.044 374 L HA 0.165 4.505 4.340 0.000 0.000 0.205 374 L C 2.886 179.758 176.870 0.003 0.000 1.075 374 L CA 3.296 58.150 54.840 0.024 0.000 0.747 374 L CB -0.930 41.163 42.059 0.057 0.000 0.903 374 L HN 0.841 nan 8.230 nan 0.000 0.435 375 T N -0.403 114.153 114.554 0.003 0.000 2.720 375 T HA -0.233 4.117 4.350 0.000 0.000 0.268 375 T C 1.442 176.055 174.700 -0.145 0.000 1.037 375 T CA 1.737 63.806 62.100 -0.051 0.000 1.144 375 T CB -0.454 68.416 68.868 0.003 0.000 0.864 375 T HN 0.622 nan 8.240 nan 0.000 0.444 376 D N 1.241 121.592 120.400 -0.081 0.000 2.088 376 D HA -0.082 4.558 4.640 0.000 0.000 0.191 376 D C 2.331 178.582 176.300 -0.081 0.000 0.992 376 D CA 1.551 55.502 54.000 -0.082 0.000 0.831 376 D CB -0.513 40.260 40.800 -0.045 0.000 0.973 376 D HN 0.279 nan 8.370 nan 0.000 0.447 377 A N 0.594 123.385 122.820 -0.048 0.000 1.940 377 A HA -0.190 4.130 4.320 0.000 0.000 0.221 377 A C 2.427 179.989 177.584 -0.037 0.000 1.190 377 A CA 3.140 55.158 52.037 -0.030 0.000 0.647 377 A CB -1.433 17.561 19.000 -0.010 0.000 0.821 377 A HN 0.438 nan 8.150 nan 0.000 0.457 378 A N -1.060 121.726 122.820 -0.057 0.000 1.858 378 A HA -0.229 4.091 4.320 0.000 0.000 0.216 378 A C 2.106 179.633 177.584 -0.096 0.000 1.190 378 A CA 1.725 53.732 52.037 -0.050 0.000 0.617 378 A CB -0.693 18.290 19.000 -0.028 0.000 0.827 378 A HN 0.662 nan 8.150 nan 0.000 0.443 379 Q N -0.604 119.068 119.800 -0.213 0.000 2.181 379 Q HA -0.213 4.127 4.340 0.000 0.000 0.205 379 Q C 2.321 178.279 176.000 -0.070 0.000 0.980 379 Q CA 1.564 57.264 55.803 -0.172 0.000 0.862 379 Q CB -0.181 28.433 28.738 -0.206 0.000 0.905 379 Q HN 0.727 nan 8.270 nan 0.000 0.429 380 Q N -0.125 119.642 119.800 -0.055 0.000 2.049 380 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 380 Q C 2.466 178.460 176.000 -0.009 0.000 0.971 380 Q CA 1.757 57.544 55.803 -0.027 0.000 0.833 380 Q CB -0.243 28.482 28.738 -0.023 0.000 0.896 380 Q HN 0.399 nan 8.270 nan 0.000 0.434 381 V N -0.766 119.146 119.914 -0.003 0.000 2.255 381 V HA -0.206 3.914 4.120 0.000 0.000 0.247 381 V C 2.434 178.538 176.094 0.016 0.000 1.051 381 V CA 1.560 63.867 62.300 0.012 0.000 1.018 381 V CB -1.361 30.474 31.823 0.020 0.000 0.641 381 V HN 0.031 nan 8.190 nan 0.000 0.445 382 V N 0.949 120.874 119.914 0.019 0.000 2.317 382 V HA -0.318 3.802 4.120 0.000 0.000 0.251 382 V C 2.999 179.106 176.094 0.022 0.000 1.065 382 V CA 2.580 64.898 62.300 0.031 0.000 1.049 382 V CB -1.307 30.546 31.823 0.049 0.000 0.651 382 V HN 0.667 nan 8.190 nan 0.000 0.450 383 A N -0.294 122.532 122.820 0.011 0.000 1.873 383 A HA -0.093 4.227 4.320 0.000 0.000 0.215 383 A C 2.438 180.028 177.584 0.009 0.000 1.186 383 A CA 1.953 53.995 52.037 0.008 0.000 0.616 383 A CB -0.928 18.072 19.000 -0.001 0.000 0.823 383 A HN 0.631 nan 8.150 nan 0.000 0.442 384 A N -0.920 121.906 122.820 0.009 0.000 2.032 384 A HA 0.165 4.486 4.320 0.000 0.000 0.221 384 A C 1.305 178.897 177.584 0.014 0.000 1.165 384 A CA 1.614 53.657 52.037 0.010 0.000 0.645 384 A CB -0.629 18.379 19.000 0.013 0.000 0.807 384 A HN 0.349 nan 8.150 nan 0.000 0.453 385 V N 0.000 119.924 119.914 0.017 0.000 2.409 385 V HA 0.000 4.120 4.120 0.000 0.000 0.244 385 V CA 0.000 62.312 62.300 0.020 0.000 1.235 385 V CB 0.000 31.838 31.823 0.025 0.000 1.184 385 V HN 0.000 nan 8.190 nan 0.000 0.556