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_E DATA FIRST_RESID 1 DATA SEQUENCE MNLHEYQAKQ LFARYGLPAP VGYACTTPRE AEEAASKIGA GPWVVKCQVH DATA SEQUENCE AGGRGKAGGV KVVNSKEDIR AFAENWLGKR LVTYQTDANG QPVNQILVEA DATA SEQUENCE ATDIAKELYL GAVVDRSSRR VVFMASTEGG VEIEKVAEET PHLIHKVALD DATA SEQUENCE PLTGPMPYQG RELAFKLGLE GKLVQQFTKI FMGLATIFLE RDLALIEINP DATA SEQUENCE LVITKQGDLI CLDGKLGADG NALFRQPDLR EMRDQSQEDP REAQAAQWEL DATA SEQUENCE NYVALDGNIG CMVNGAGLAM GTMDIVKLHG GEPANFLDVG GGATKERVTE DATA SEQUENCE AFKIILSDDK VKAVLVNIFG GIVRCDLIAD GIIGAVAEVG VNVPVVVRLE DATA SEQUENCE GNNAELGAKK LADSGLNIIA AKGLTDAAQQ VVAAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.153 176.300 -0.245 0.000 1.140 1 M CA 0.000 55.205 55.300 -0.159 0.000 0.988 1 M CB 0.000 32.530 32.600 -0.116 0.000 1.302 2 N N 2.291 120.764 118.700 -0.380 0.000 2.482 2 N HA 0.854 5.593 4.740 -0.002 0.000 0.279 2 N C -1.269 173.839 175.510 -0.669 0.000 1.182 2 N CA -0.812 51.927 53.050 -0.519 0.000 0.969 2 N CB 1.245 39.377 38.487 -0.590 0.000 1.201 2 N HN 0.612 nan 8.380 nan 0.000 0.523 3 L N 0.259 121.171 121.223 -0.518 0.000 2.330 3 L HA 0.428 4.767 4.340 -0.002 0.000 0.271 3 L C 0.298 176.963 176.870 -0.342 0.000 1.013 3 L CA -1.076 53.532 54.840 -0.387 0.000 0.816 3 L CB 1.043 42.928 42.059 -0.291 0.000 1.287 3 L HN 0.472 nan 8.230 nan 0.000 0.435 4 H N 0.735 119.709 119.070 -0.161 0.000 2.671 4 H HA -0.004 4.551 4.556 -0.002 0.000 0.372 4 H C 0.559 175.749 175.328 -0.231 0.000 1.227 4 H CA 0.066 56.044 56.048 -0.116 0.000 1.426 4 H CB 1.474 31.151 29.762 -0.141 0.000 1.480 4 H HN 0.714 nan 8.280 nan 0.000 0.611 5 E N 1.599 121.818 120.200 0.031 0.000 2.058 5 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 5 E C 1.860 178.423 176.600 -0.062 0.000 0.997 5 E CA 1.615 57.998 56.400 -0.028 0.000 0.801 5 E CB -0.203 29.527 29.700 0.050 0.000 0.746 5 E HN 0.710 nan 8.360 nan 0.000 0.450 6 Y N 0.501 120.792 120.300 -0.015 0.000 2.165 6 Y HA -0.184 4.365 4.550 -0.002 0.000 0.286 6 Y C 2.155 178.009 175.900 -0.077 0.000 1.155 6 Y CA 1.528 59.598 58.100 -0.051 0.000 1.164 6 Y CB -0.798 37.636 38.460 -0.044 0.000 0.978 6 Y HN 0.027 nan 8.280 nan 0.000 0.513 7 Q N 1.014 120.329 119.800 -0.808 0.000 2.112 7 Q HA -0.191 4.148 4.340 -0.002 0.000 0.206 7 Q C 2.655 178.434 176.000 -0.369 0.000 0.987 7 Q CA 1.957 57.441 55.803 -0.531 0.000 0.858 7 Q CB -0.436 27.987 28.738 -0.525 0.000 0.905 7 Q HN 0.708 nan 8.270 nan 0.000 0.420 8 A N 1.001 123.566 122.820 -0.426 0.000 1.930 8 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 8 A C 1.869 178.904 177.584 -0.915 0.000 1.175 8 A CA 1.381 53.019 52.037 -0.664 0.000 0.627 8 A CB -0.216 18.394 19.000 -0.650 0.000 0.815 8 A HN 0.168 nan 8.150 nan 0.000 0.443 9 K N -0.090 119.991 120.400 -0.532 0.000 2.097 9 K HA -0.176 4.143 4.320 -0.002 0.000 0.205 9 K C 2.385 178.905 176.600 -0.133 0.000 1.050 9 K CA 1.469 57.572 56.287 -0.305 0.000 0.938 9 K CB -0.186 32.274 32.500 -0.067 0.000 0.718 9 K HN 0.836 nan 8.250 nan 0.000 0.442 10 Q N 0.849 120.583 119.800 -0.110 0.000 2.124 10 Q HA -0.151 4.188 4.340 -0.002 0.000 0.202 10 Q C 2.063 178.053 176.000 -0.017 0.000 0.977 10 Q CA 1.207 56.989 55.803 -0.035 0.000 0.850 10 Q CB -0.414 28.328 28.738 0.005 0.000 0.901 10 Q HN 0.251 nan 8.270 nan 0.000 0.429 11 L N -0.107 121.060 121.223 -0.094 0.000 2.046 11 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 11 L C 2.241 179.240 176.870 0.215 0.000 1.077 11 L CA 1.055 55.907 54.840 0.021 0.000 0.747 11 L CB -0.276 41.734 42.059 -0.081 0.000 0.896 11 L HN 0.160 nan 8.230 nan 0.000 0.432 12 F N -0.178 119.792 119.950 0.034 0.000 2.126 12 F HA -0.224 4.302 4.527 -0.002 0.000 0.299 12 F C 2.601 178.442 175.800 0.068 0.000 1.096 12 F CA 0.854 58.874 58.000 0.034 0.000 1.255 12 F CB -1.535 37.460 39.000 -0.009 0.000 0.997 12 F HN 0.079 nan 8.300 nan 0.000 0.479 13 A N 0.457 123.427 122.820 0.250 0.000 1.908 13 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 13 A C 2.423 180.074 177.584 0.113 0.000 1.181 13 A CA 1.541 53.660 52.037 0.136 0.000 0.627 13 A CB -0.666 18.380 19.000 0.076 0.000 0.818 13 A HN 0.286 nan 8.150 nan 0.000 0.445 14 R N -1.803 118.773 120.500 0.126 0.000 2.105 14 R HA -0.169 4.170 4.340 -0.002 0.000 0.239 14 R C 1.018 177.320 176.300 0.003 0.000 1.135 14 R CA 1.651 57.779 56.100 0.046 0.000 0.967 14 R CB -0.466 29.855 30.300 0.035 0.000 0.861 14 R HN 0.681 nan 8.270 nan 0.000 0.442 15 Y N -0.166 120.153 120.300 0.032 0.000 2.493 15 Y HA 0.230 4.779 4.550 -0.002 0.000 0.275 15 Y C 1.302 177.192 175.900 -0.016 0.000 1.183 15 Y CA 0.232 58.335 58.100 0.004 0.000 1.258 15 Y CB 0.339 38.801 38.460 0.003 0.000 1.108 15 Y HN 0.279 nan 8.280 nan 0.000 0.521 16 G N 0.899 109.766 108.800 0.111 0.000 2.221 16 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.265 16 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.265 16 G C -0.126 174.786 174.900 0.020 0.000 1.041 16 G CA 0.104 45.233 45.100 0.048 0.000 0.807 16 G HN 0.309 nan 8.290 nan 0.000 0.502 17 L N -0.171 121.062 121.223 0.016 0.000 2.360 17 L HA 0.530 4.869 4.340 -0.002 0.000 0.271 17 L C -1.863 174.974 176.870 -0.055 0.000 1.057 17 L CA -2.374 52.414 54.840 -0.087 0.000 0.803 17 L CB 1.140 43.050 42.059 -0.249 0.000 1.207 17 L HN -0.094 nan 8.230 nan 0.000 0.445 18 P HA 0.381 nan 4.420 nan 0.000 0.282 18 P C -1.050 176.253 177.300 0.005 0.000 1.262 18 P CA -0.161 62.924 63.100 -0.025 0.000 0.773 18 P CB 1.362 33.044 31.700 -0.030 0.000 0.879 19 A N 4.620 127.474 122.820 0.057 0.000 2.532 19 A HA 0.871 5.190 4.320 -0.002 0.000 0.290 19 A C -2.738 174.881 177.584 0.058 0.000 1.143 19 A CA -1.466 50.626 52.037 0.091 0.000 0.728 19 A CB 0.560 19.666 19.000 0.177 0.000 1.317 19 A HN 0.354 nan 8.150 nan 0.000 0.414 20 P HA 0.472 nan 4.420 nan 0.000 0.278 20 P C -0.475 176.841 177.300 0.025 0.000 1.258 20 P CA -0.365 62.760 63.100 0.042 0.000 0.811 20 P CB 0.644 32.375 31.700 0.050 0.000 1.063 21 V N 0.144 120.073 119.914 0.026 0.000 2.740 21 V HA 0.555 4.674 4.120 -0.002 0.000 0.303 21 V C 1.105 177.182 176.094 -0.028 0.000 1.054 21 V CA 0.702 62.993 62.300 -0.014 0.000 1.106 21 V CB -0.062 31.793 31.823 0.054 0.000 0.957 21 V HN 1.016 nan 8.190 nan 0.000 0.486 22 G N 2.761 111.430 108.800 -0.218 0.000 2.495 22 G HA2 0.612 4.571 3.960 -0.002 0.000 0.294 22 G HA3 0.612 4.571 3.960 -0.002 0.000 0.294 22 G C -2.287 172.291 174.900 -0.536 0.000 1.397 22 G CA -0.589 44.416 45.100 -0.158 0.000 0.790 22 G HN 0.422 nan 8.290 nan 0.000 0.486 23 Y N -0.439 119.845 120.300 -0.027 0.000 2.441 23 Y HA 0.642 5.191 4.550 -0.002 0.000 0.334 23 Y C 0.458 176.291 175.900 -0.112 0.000 1.061 23 Y CA -0.456 57.607 58.100 -0.061 0.000 1.032 23 Y CB 2.409 40.828 38.460 -0.069 0.000 1.266 23 Y HN 0.879 nan 8.280 nan 0.000 0.441 24 A N 2.070 124.833 122.820 -0.095 0.000 2.363 24 A HA 0.653 4.972 4.320 -0.002 0.000 0.270 24 A C -0.704 176.773 177.584 -0.178 0.000 1.121 24 A CA -0.188 51.676 52.037 -0.288 0.000 0.800 24 A CB -0.094 18.415 19.000 -0.819 0.000 1.052 24 A HN 0.812 nan 8.150 nan 0.000 0.493 25 C N 1.005 120.214 119.300 -0.152 0.000 2.626 25 C HA 0.687 5.146 4.460 -0.002 0.000 0.310 25 C C 1.406 176.335 174.990 -0.101 0.000 1.191 25 C CA 0.184 59.143 59.018 -0.098 0.000 1.517 25 C CB 1.525 29.232 27.740 -0.055 0.000 2.102 25 C HN 0.959 nan 8.230 nan 0.000 0.479 26 T N -2.271 112.235 114.554 -0.081 0.000 3.132 26 T HA 0.327 4.676 4.350 -0.002 0.000 0.274 26 T C 0.175 174.854 174.700 -0.034 0.000 1.011 26 T CA 0.172 62.235 62.100 -0.062 0.000 0.899 26 T CB -0.195 68.635 68.868 -0.064 0.000 1.089 26 T HN 0.944 nan 8.240 nan 0.000 0.543 27 T N -2.132 112.403 114.554 -0.031 0.000 2.889 27 T HA 0.531 4.880 4.350 -0.002 0.000 0.315 27 T C -2.702 171.987 174.700 -0.017 0.000 1.291 27 T CA -1.407 60.681 62.100 -0.020 0.000 1.028 27 T CB 1.789 70.642 68.868 -0.025 0.000 1.235 27 T HN -0.345 nan 8.240 nan 0.000 0.491 28 P HA -0.137 nan 4.420 nan 0.000 0.216 28 P C 1.607 178.888 177.300 -0.032 0.000 1.154 28 P CA 1.138 64.234 63.100 -0.006 0.000 0.865 28 P CB 0.094 31.791 31.700 -0.006 0.000 0.789 29 R N 0.268 120.745 120.500 -0.038 0.000 2.081 29 R HA -0.168 4.171 4.340 -0.002 0.000 0.235 29 R C 2.102 178.357 176.300 -0.075 0.000 1.131 29 R CA 1.687 57.755 56.100 -0.054 0.000 0.960 29 R CB -0.450 29.822 30.300 -0.046 0.000 0.856 29 R HN 0.200 nan 8.270 nan 0.000 0.436 30 E N -0.266 119.892 120.200 -0.071 0.000 2.106 30 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 30 E C 1.957 178.487 176.600 -0.116 0.000 0.984 30 E CA 1.029 57.374 56.400 -0.092 0.000 0.806 30 E CB -0.079 29.577 29.700 -0.073 0.000 0.750 30 E HN 0.493 nan 8.360 nan 0.000 0.458 31 A N 2.112 124.878 122.820 -0.090 0.000 1.902 31 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 31 A C 2.073 179.556 177.584 -0.169 0.000 1.181 31 A CA 1.746 53.721 52.037 -0.103 0.000 0.623 31 A CB -0.540 18.433 19.000 -0.044 0.000 0.818 31 A HN 0.398 nan 8.150 nan 0.000 0.443 32 E N 0.056 120.168 120.200 -0.147 0.000 2.285 32 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 32 E C 1.382 177.850 176.600 -0.219 0.000 0.997 32 E CA 1.146 57.433 56.400 -0.188 0.000 0.845 32 E CB -0.331 29.292 29.700 -0.128 0.000 0.782 32 E HN 0.736 nan 8.360 nan 0.000 0.491 33 E N 0.940 121.024 120.200 -0.193 0.000 2.285 33 E HA -0.025 4.324 4.350 -0.002 0.000 0.194 33 E C 2.036 178.456 176.600 -0.300 0.000 0.997 33 E CA 0.637 56.912 56.400 -0.209 0.000 0.845 33 E CB 0.001 29.602 29.700 -0.165 0.000 0.782 33 E HN 0.422 nan 8.360 nan 0.000 0.491 34 A N 1.796 124.401 122.820 -0.359 0.000 1.978 34 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 34 A C 2.402 179.749 177.584 -0.395 0.000 1.170 34 A CA 1.590 53.343 52.037 -0.474 0.000 0.636 34 A CB -0.669 18.139 19.000 -0.320 0.000 0.810 34 A HN 0.310 nan 8.150 nan 0.000 0.448 35 A N -0.599 121.913 122.820 -0.512 0.000 1.869 35 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 35 A C 2.459 179.991 177.584 -0.087 0.000 1.203 35 A CA 2.467 54.104 52.037 -0.666 0.000 0.638 35 A CB -1.064 17.460 19.000 -0.794 0.000 0.831 35 A HN 0.475 nan 8.150 nan 0.000 0.450 36 S N -1.194 114.448 115.700 -0.096 0.000 2.470 36 S HA -0.006 4.463 4.470 -0.002 0.000 0.225 36 S C 1.861 176.464 174.600 0.006 0.000 1.006 36 S CA 1.055 59.265 58.200 0.017 0.000 0.934 36 S CB -0.104 63.093 63.200 -0.005 0.000 0.778 36 S HN 0.570 nan 8.310 nan 0.000 0.517 37 K N 0.868 121.211 120.400 -0.095 0.000 2.097 37 K HA 0.061 4.380 4.320 -0.002 0.000 0.205 37 K C 1.721 178.361 176.600 0.068 0.000 1.050 37 K CA 1.086 57.311 56.287 -0.102 0.000 0.938 37 K CB -0.129 32.107 32.500 -0.440 0.000 0.718 37 K HN 0.303 nan 8.250 nan 0.000 0.442 38 I N -0.567 120.080 120.570 0.129 0.000 2.277 38 I HA -0.090 4.079 4.170 -0.002 0.000 0.243 38 I C 1.317 177.603 176.117 0.282 0.000 1.094 38 I CA 0.979 62.462 61.300 0.306 0.000 1.393 38 I CB 0.198 38.458 38.000 0.434 0.000 1.078 38 I HN 0.407 nan 8.210 nan 0.000 0.417 39 G N -0.218 108.777 108.800 0.325 0.000 2.250 39 G HA2 0.075 4.034 3.960 -0.002 0.000 0.189 39 G HA3 0.075 4.034 3.960 -0.002 0.000 0.189 39 G C -0.698 174.350 174.900 0.247 0.000 1.298 39 G CA -0.327 44.910 45.100 0.229 0.000 1.246 39 G HN 0.455 nan 8.290 nan 0.000 0.513 40 A N 0.327 123.187 122.820 0.067 0.000 2.371 40 A HA 0.733 5.052 4.320 -0.002 0.000 0.257 40 A C 1.157 178.511 177.584 -0.383 0.000 1.089 40 A CA 1.252 53.248 52.037 -0.069 0.000 0.794 40 A CB 0.242 19.198 19.000 -0.073 0.000 1.029 40 A HN 2.269 nan 8.150 nan 0.000 0.488 41 G N 0.911 109.281 108.800 -0.717 0.000 2.588 41 G HA2 0.547 4.506 3.960 -0.002 0.000 0.278 41 G HA3 0.547 4.506 3.960 -0.002 0.000 0.278 41 G C -2.257 172.204 174.900 -0.733 0.000 1.307 41 G CA -0.833 43.407 45.100 -1.433 0.000 1.016 41 G HN 0.661 nan 8.290 nan 0.000 0.503 42 P HA 0.487 nan 4.420 nan 0.000 0.301 42 P C -0.895 175.986 177.300 -0.698 0.000 1.309 42 P CA -0.682 61.946 63.100 -0.786 0.000 0.782 42 P CB 1.222 32.757 31.700 -0.274 0.000 1.282 43 W N -1.824 119.469 121.300 -0.011 0.000 2.962 43 W HA 0.424 5.083 4.660 -0.002 0.000 0.341 43 W C -1.206 175.286 176.519 -0.044 0.000 1.155 43 W CA -0.782 56.553 57.345 -0.017 0.000 1.165 43 W CB 1.670 31.121 29.460 -0.015 0.000 1.435 43 W HN -0.084 nan 8.180 nan 0.000 0.546 44 V N 2.741 122.765 119.914 0.183 0.000 2.498 44 V HA 0.265 4.384 4.120 -0.002 0.000 0.279 44 V C 0.148 176.221 176.094 -0.036 0.000 1.048 44 V CA -0.693 61.639 62.300 0.052 0.000 0.967 44 V CB 0.670 32.516 31.823 0.038 0.000 0.988 44 V HN 0.303 nan 8.190 nan 0.000 0.473 45 V N 2.726 122.509 119.914 -0.219 0.000 2.417 45 V HA 0.679 4.798 4.120 -0.002 0.000 0.291 45 V C -0.430 175.425 176.094 -0.398 0.000 1.024 45 V CA -0.934 61.122 62.300 -0.406 0.000 0.861 45 V CB 1.273 32.646 31.823 -0.751 0.000 0.985 45 V HN 0.882 nan 8.190 nan 0.000 0.436 46 K N 3.489 123.802 120.400 -0.145 0.000 2.545 46 K HA 0.518 4.837 4.320 -0.002 0.000 0.252 46 K C -0.980 175.651 176.600 0.052 0.000 0.948 46 K CA -0.461 55.812 56.287 -0.023 0.000 0.827 46 K CB 1.927 34.425 32.500 -0.003 0.000 1.128 46 K HN 0.777 nan 8.250 nan 0.000 0.429 47 C N 2.389 121.727 119.300 0.063 0.000 2.665 47 C HA 0.013 4.472 4.460 -0.002 0.000 0.416 47 C C 0.529 175.509 174.990 -0.017 0.000 1.305 47 C CA -0.231 58.760 59.018 -0.045 0.000 1.903 47 C CB -0.279 27.265 27.740 -0.327 0.000 2.704 47 C HN 0.587 nan 8.230 nan 0.000 0.629 48 Q N 2.177 121.977 119.800 0.000 0.000 2.462 48 Q HA 0.504 4.843 4.340 -0.002 0.000 0.247 48 Q C -0.367 175.726 176.000 0.154 0.000 1.044 48 Q CA -0.064 55.797 55.803 0.096 0.000 0.803 48 Q CB 1.196 29.974 28.738 0.067 0.000 1.190 48 Q HN 0.724 nan 8.270 nan 0.000 0.507 49 V N -1.368 118.638 119.914 0.152 0.000 3.001 49 V HA 0.429 4.548 4.120 -0.002 0.000 0.314 49 V C 0.719 176.869 176.094 0.093 0.000 1.099 49 V CA -0.766 61.586 62.300 0.086 0.000 0.989 49 V CB 1.869 33.672 31.823 -0.033 0.000 1.040 49 V HN 0.749 nan 8.190 nan 0.000 0.434 50 H N 1.446 120.462 119.070 -0.089 0.000 2.428 50 H HA 0.339 4.894 4.556 -0.002 0.000 0.296 50 H C 1.518 176.771 175.328 -0.126 0.000 1.062 50 H CA 0.720 56.660 56.048 -0.180 0.000 1.350 50 H CB 0.414 30.045 29.762 -0.218 0.000 1.403 50 H HN 0.930 nan 8.280 nan 0.000 0.533 51 A N 1.079 123.907 122.820 0.013 0.000 2.386 51 A HA 0.401 4.720 4.320 -0.002 0.000 0.246 51 A C 0.939 178.458 177.584 -0.108 0.000 1.089 51 A CA 0.233 52.228 52.037 -0.069 0.000 0.790 51 A CB 0.065 19.001 19.000 -0.107 0.000 1.042 51 A HN 0.370 nan 8.150 nan 0.000 0.497 52 G N -1.619 107.074 108.800 -0.177 0.000 2.522 52 G HA2 0.558 4.517 3.960 -0.002 0.000 0.304 52 G HA3 0.558 4.517 3.960 -0.002 0.000 0.304 52 G C 0.857 175.528 174.900 -0.382 0.000 1.210 52 G CA 0.024 45.002 45.100 -0.204 0.000 0.960 52 G HN 2.261 nan 8.290 nan 0.000 0.497 53 G N -0.811 107.850 108.800 -0.233 0.000 2.248 53 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.263 53 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.263 53 G C 1.034 175.900 174.900 -0.057 0.000 1.082 53 G CA 0.618 45.649 45.100 -0.116 0.000 0.863 53 G HN 0.736 nan 8.290 nan 0.000 0.495 54 R N -0.380 120.092 120.500 -0.047 0.000 2.093 54 R HA 0.081 4.420 4.340 -0.002 0.000 0.224 54 R C 2.988 179.294 176.300 0.011 0.000 1.101 54 R CA 1.290 57.360 56.100 -0.050 0.000 0.979 54 R CB -0.316 29.948 30.300 -0.060 0.000 0.877 54 R HN 0.445 nan 8.270 nan 0.000 0.441 55 G N 1.919 110.747 108.800 0.046 0.000 2.446 55 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.217 55 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.217 55 G C 1.216 176.178 174.900 0.103 0.000 1.168 55 G CA 0.614 45.761 45.100 0.079 0.000 0.771 55 G HN 0.155 nan 8.290 nan 0.000 0.551 56 K N 1.040 121.509 120.400 0.116 0.000 2.002 56 K HA -0.004 4.315 4.320 -0.002 0.000 0.209 56 K C 2.742 179.421 176.600 0.130 0.000 1.048 56 K CA 1.189 57.555 56.287 0.133 0.000 0.930 56 K CB -0.714 31.895 32.500 0.182 0.000 0.714 56 K HN 0.264 nan 8.250 nan 0.000 0.438 57 A N 0.794 123.683 122.820 0.115 0.000 2.248 57 A HA 0.101 4.420 4.320 -0.002 0.000 0.210 57 A C 1.249 178.945 177.584 0.188 0.000 1.174 57 A CA 1.131 53.244 52.037 0.127 0.000 0.750 57 A CB -0.689 18.356 19.000 0.076 0.000 0.780 57 A HN 0.489 nan 8.150 nan 0.000 0.478 58 G N -2.184 106.725 108.800 0.183 0.000 2.248 58 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.263 58 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.263 58 G C 0.731 175.844 174.900 0.355 0.000 1.082 58 G CA 0.317 45.581 45.100 0.273 0.000 0.863 58 G HN 1.390 nan 8.290 nan 0.000 0.495 59 G N -1.467 107.402 108.800 0.115 0.000 3.453 59 G HA2 0.517 4.476 3.960 -0.002 0.000 0.263 59 G HA3 0.517 4.476 3.960 -0.002 0.000 0.263 59 G C 0.013 175.014 174.900 0.169 0.000 1.060 59 G CA 0.545 45.563 45.100 -0.137 0.000 0.793 59 G HN 1.033 nan 8.290 nan 0.000 0.532 60 V N 0.922 120.959 119.914 0.205 0.000 2.623 60 V HA 0.567 4.686 4.120 -0.002 0.000 0.304 60 V C -0.768 175.392 176.094 0.110 0.000 1.054 60 V CA -0.824 61.540 62.300 0.106 0.000 0.882 60 V CB 1.971 33.828 31.823 0.057 0.000 1.002 60 V HN 0.146 nan 8.190 nan 0.000 0.424 61 K N 3.123 123.506 120.400 -0.028 0.000 2.536 61 K HA 0.738 5.057 4.320 -0.002 0.000 0.269 61 K C -1.748 174.824 176.600 -0.047 0.000 0.965 61 K CA -0.874 55.419 56.287 0.010 0.000 0.860 61 K CB 3.074 35.617 32.500 0.072 0.000 1.423 61 K HN 0.307 nan 8.250 nan 0.000 0.438 62 V N 1.937 121.861 119.914 0.018 0.000 2.435 62 V HA 0.417 4.536 4.120 -0.002 0.000 0.290 62 V C -0.225 175.908 176.094 0.066 0.000 1.030 62 V CA -0.681 61.639 62.300 0.033 0.000 0.881 62 V CB 1.589 33.430 31.823 0.030 0.000 0.983 62 V HN 0.619 nan 8.190 nan 0.000 0.445 63 V N 2.704 122.695 119.914 0.127 0.000 3.126 63 V HA 0.713 4.832 4.120 -0.002 0.000 0.314 63 V C -0.139 176.121 176.094 0.278 0.000 1.138 63 V CA -0.590 61.822 62.300 0.186 0.000 1.034 63 V CB 2.472 34.387 31.823 0.154 0.000 1.075 63 V HN 0.650 nan 8.190 nan 0.000 0.442 64 N N 0.655 119.503 118.700 0.247 0.000 2.197 64 N HA 0.344 5.083 4.740 -0.002 0.000 0.228 64 N C -0.432 175.275 175.510 0.329 0.000 1.212 64 N CA 0.648 53.836 53.050 0.230 0.000 0.883 64 N CB 0.538 39.072 38.487 0.079 0.000 1.107 64 N HN 1.123 nan 8.380 nan 0.000 0.519 65 S N -1.772 114.149 115.700 0.368 0.000 2.547 65 S HA 0.364 4.833 4.470 -0.002 0.000 0.270 65 S C 0.520 175.185 174.600 0.109 0.000 1.150 65 S CA -0.809 57.548 58.200 0.261 0.000 0.850 65 S CB 1.848 65.134 63.200 0.143 0.000 1.118 65 S HN -0.036 nan 8.310 nan 0.000 0.461 66 K N 0.749 121.159 120.400 0.018 0.000 2.103 66 K HA -0.148 4.171 4.320 -0.002 0.000 0.207 66 K C 1.268 177.835 176.600 -0.055 0.000 1.048 66 K CA 1.954 58.171 56.287 -0.116 0.000 0.930 66 K CB -0.285 32.155 32.500 -0.099 0.000 0.716 66 K HN 0.635 nan 8.250 nan 0.000 0.444 67 E N 1.048 121.249 120.200 0.001 0.000 2.160 67 E HA -0.177 4.172 4.350 -0.002 0.000 0.195 67 E C 1.459 178.077 176.600 0.030 0.000 0.991 67 E CA 1.293 57.701 56.400 0.013 0.000 0.810 67 E CB -0.108 29.607 29.700 0.026 0.000 0.742 67 E HN 0.270 nan 8.360 nan 0.000 0.466 68 D N -0.230 120.201 120.400 0.052 0.000 2.183 68 D HA 0.021 4.660 4.640 -0.002 0.000 0.205 68 D C 1.989 178.348 176.300 0.098 0.000 0.962 68 D CA 0.406 54.457 54.000 0.086 0.000 0.849 68 D CB -0.039 40.829 40.800 0.114 0.000 0.978 68 D HN 0.182 nan 8.370 nan 0.000 0.488 69 I N 1.034 121.621 120.570 0.027 0.000 2.194 69 I HA -0.307 3.862 4.170 -0.002 0.000 0.246 69 I C 2.608 178.759 176.117 0.058 0.000 1.093 69 I CA 1.061 62.357 61.300 -0.008 0.000 1.355 69 I CB -0.173 37.725 38.000 -0.169 0.000 1.046 69 I HN -0.062 nan 8.210 nan 0.000 0.413 70 R N 1.477 121.988 120.500 0.018 0.000 2.073 70 R HA -0.166 4.173 4.340 -0.002 0.000 0.234 70 R C 2.333 178.670 176.300 0.062 0.000 1.134 70 R CA 1.809 57.925 56.100 0.026 0.000 0.952 70 R CB -0.399 29.901 30.300 -0.001 0.000 0.850 70 R HN 0.328 nan 8.270 nan 0.000 0.433 71 A N 0.003 122.866 122.820 0.071 0.000 1.933 71 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 71 A C 2.091 179.730 177.584 0.092 0.000 1.175 71 A CA 1.323 53.395 52.037 0.059 0.000 0.628 71 A CB -0.848 18.186 19.000 0.057 0.000 0.814 71 A HN 0.544 nan 8.150 nan 0.000 0.444 72 F N 0.969 120.943 119.950 0.041 0.000 2.075 72 F HA -0.102 4.424 4.527 -0.002 0.000 0.297 72 F C 2.575 178.462 175.800 0.144 0.000 1.113 72 F CA 1.429 59.496 58.000 0.113 0.000 1.218 72 F CB -0.437 38.655 39.000 0.154 0.000 0.984 72 F HN 0.257 nan 8.300 nan 0.000 0.472 73 A N -0.021 122.993 122.820 0.322 0.000 1.917 73 A HA -0.261 4.058 4.320 -0.002 0.000 0.219 73 A C 2.116 179.748 177.584 0.080 0.000 1.182 73 A CA 2.117 54.277 52.037 0.205 0.000 0.633 73 A CB -0.992 18.091 19.000 0.138 0.000 0.819 73 A HN 0.588 nan 8.150 nan 0.000 0.448 74 E N -0.748 119.467 120.200 0.025 0.000 2.208 74 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 74 E C 1.942 178.485 176.600 -0.095 0.000 0.988 74 E CA 0.698 57.082 56.400 -0.026 0.000 0.828 74 E CB -0.151 29.532 29.700 -0.029 0.000 0.763 74 E HN 0.707 nan 8.360 nan 0.000 0.478 75 N N -0.314 118.273 118.700 -0.188 0.000 2.250 75 N HA -0.124 4.615 4.740 -0.002 0.000 0.181 75 N C 1.259 176.495 175.510 -0.456 0.000 1.017 75 N CA 0.923 53.730 53.050 -0.404 0.000 0.866 75 N CB 0.062 38.180 38.487 -0.615 0.000 0.985 75 N HN 0.230 nan 8.380 nan 0.000 0.429 76 W N 1.000 122.157 121.300 -0.239 0.000 2.640 76 W HA 0.352 5.011 4.660 -0.002 0.000 0.271 76 W C 0.450 176.904 176.519 -0.109 0.000 1.218 76 W CA -0.728 56.492 57.345 -0.208 0.000 1.382 76 W CB 0.073 29.340 29.460 -0.322 0.000 1.067 76 W HN -0.140 nan 8.180 nan 0.000 0.590 77 L N 1.472 122.800 121.223 0.175 0.000 2.540 77 L HA 0.126 4.465 4.340 -0.002 0.000 0.276 77 L C 1.469 178.384 176.870 0.074 0.000 1.212 77 L CA 1.420 56.320 54.840 0.101 0.000 0.893 77 L CB 0.070 42.163 42.059 0.057 0.000 1.138 77 L HN 0.453 nan 8.230 nan 0.000 0.491 78 G N 2.117 110.955 108.800 0.063 0.000 2.199 78 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.254 78 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.254 78 G C 0.291 175.228 174.900 0.061 0.000 0.982 78 G CA 0.138 45.266 45.100 0.045 0.000 0.632 78 G HN 0.519 nan 8.290 nan 0.000 0.529 79 K N 0.051 120.518 120.400 0.112 0.000 2.177 79 K HA 0.776 5.095 4.320 -0.002 0.000 0.238 79 K C 0.687 177.380 176.600 0.155 0.000 1.015 79 K CA -0.661 55.711 56.287 0.142 0.000 0.922 79 K CB 0.609 33.245 32.500 0.227 0.000 1.127 79 K HN 0.265 nan 8.250 nan 0.000 0.469 80 R N 0.917 121.510 120.500 0.156 0.000 2.460 80 R HA 0.400 4.739 4.340 -0.002 0.000 0.303 80 R C -1.085 175.312 176.300 0.161 0.000 0.968 80 R CA -1.096 55.072 56.100 0.114 0.000 0.889 80 R CB 0.969 31.313 30.300 0.072 0.000 1.123 80 R HN 0.247 nan 8.270 nan 0.000 0.455 81 L N 3.087 124.332 121.223 0.037 0.000 2.282 81 L HA 0.340 4.679 4.340 -0.002 0.000 0.288 81 L C -0.954 175.913 176.870 -0.004 0.000 1.033 81 L CA -0.452 54.364 54.840 -0.040 0.000 0.807 81 L CB 1.785 43.659 42.059 -0.309 0.000 1.209 81 L HN 0.343 nan 8.230 nan 0.000 0.423 82 V N 4.853 124.795 119.914 0.047 0.000 2.347 82 V HA 0.617 4.736 4.120 -0.002 0.000 0.280 82 V C 0.332 176.439 176.094 0.023 0.000 1.021 82 V CA -0.094 62.228 62.300 0.036 0.000 0.847 82 V CB 1.423 33.283 31.823 0.063 0.000 0.990 82 V HN 0.968 nan 8.190 nan 0.000 0.444 83 T N 1.239 115.779 114.554 -0.023 0.000 2.910 83 T HA 0.431 4.780 4.350 -0.002 0.000 0.287 83 T C 0.932 175.614 174.700 -0.030 0.000 1.050 83 T CA -0.237 61.834 62.100 -0.049 0.000 1.011 83 T CB 1.250 70.008 68.868 -0.183 0.000 1.195 83 T HN 0.573 nan 8.240 nan 0.000 0.540 84 Y N 0.506 120.818 120.300 0.020 0.000 2.256 84 Y HA -0.015 4.534 4.550 -0.002 0.000 0.288 84 Y C 1.942 177.849 175.900 0.012 0.000 1.155 84 Y CA 1.237 59.347 58.100 0.017 0.000 1.203 84 Y CB -1.027 37.443 38.460 0.017 0.000 0.980 84 Y HN 0.640 nan 8.280 nan 0.000 0.530 85 Q N 1.657 121.220 119.800 -0.395 0.000 2.280 85 Q HA 0.140 4.479 4.340 -0.002 0.000 0.202 85 Q C 0.373 176.314 176.000 -0.098 0.000 0.903 85 Q CA 0.581 56.272 55.803 -0.188 0.000 0.948 85 Q CB -0.020 28.543 28.738 -0.291 0.000 1.058 85 Q HN 0.601 nan 8.270 nan 0.000 0.493 86 T N -1.909 112.603 114.554 -0.071 0.000 2.949 86 T HA 0.245 4.594 4.350 -0.002 0.000 0.287 86 T C -0.004 174.694 174.700 -0.003 0.000 1.034 86 T CA -0.966 61.112 62.100 -0.037 0.000 1.018 86 T CB 1.919 70.764 68.868 -0.039 0.000 1.135 86 T HN 0.128 nan 8.240 nan 0.000 0.532 87 D N 0.463 120.865 120.400 0.003 0.000 2.380 87 D HA 0.233 4.872 4.640 -0.002 0.000 0.254 87 D C 1.676 177.989 176.300 0.023 0.000 1.288 87 D CA -0.034 53.975 54.000 0.015 0.000 1.008 87 D CB 0.352 41.162 40.800 0.015 0.000 1.099 87 D HN 0.692 nan 8.370 nan 0.000 0.537 88 A N 0.153 122.990 122.820 0.027 0.000 1.978 88 A HA -0.221 4.098 4.320 -0.002 0.000 0.220 88 A C 1.902 179.506 177.584 0.033 0.000 1.170 88 A CA 1.316 53.372 52.037 0.032 0.000 0.636 88 A CB -0.745 18.274 19.000 0.031 0.000 0.810 88 A HN 0.675 nan 8.150 nan 0.000 0.448 89 N N -0.384 118.334 118.700 0.031 0.000 2.457 89 N HA 0.141 4.880 4.740 -0.002 0.000 0.180 89 N C 1.070 176.600 175.510 0.033 0.000 1.050 89 N CA 0.765 53.834 53.050 0.032 0.000 0.906 89 N CB -0.045 38.461 38.487 0.031 0.000 0.968 89 N HN 0.639 nan 8.380 nan 0.000 0.445 90 G N 1.144 109.959 108.800 0.026 0.000 2.828 90 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.463 90 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.463 90 G C -0.882 174.022 174.900 0.006 0.000 1.394 90 G CA -0.588 44.522 45.100 0.018 0.000 0.862 90 G HN 0.296 nan 8.290 nan 0.000 0.540 91 Q N 0.917 120.710 119.800 -0.012 0.000 2.337 91 Q HA 0.507 4.846 4.340 -0.002 0.000 0.266 91 Q C -2.200 173.791 176.000 -0.015 0.000 1.023 91 Q CA -1.842 53.948 55.803 -0.022 0.000 0.829 91 Q CB 2.635 31.345 28.738 -0.047 0.000 1.306 91 Q HN 0.521 nan 8.270 nan 0.000 0.449 92 P HA -0.043 nan 4.420 nan 0.000 0.264 92 P C -0.736 176.561 177.300 -0.005 0.000 1.193 92 P CA 0.130 63.235 63.100 0.008 0.000 0.763 92 P CB 0.557 32.261 31.700 0.007 0.000 0.810 93 V N 4.774 124.689 119.914 0.002 0.000 2.385 93 V HA 0.189 4.308 4.120 -0.002 0.000 0.269 93 V C 1.010 177.102 176.094 -0.002 0.000 1.043 93 V CA 0.092 62.382 62.300 -0.017 0.000 0.906 93 V CB 0.252 32.064 31.823 -0.020 0.000 0.995 93 V HN 0.503 nan 8.190 nan 0.000 0.467 94 N N 3.346 122.026 118.700 -0.034 0.000 2.160 94 N HA 0.289 5.028 4.740 -0.002 0.000 0.226 94 N C -0.226 175.243 175.510 -0.069 0.000 1.256 94 N CA -0.215 52.813 53.050 -0.037 0.000 0.890 94 N CB 0.857 39.322 38.487 -0.037 0.000 1.116 94 N HN 0.715 nan 8.380 nan 0.000 0.517 95 Q N 0.317 120.067 119.800 -0.083 0.000 2.426 95 Q HA 0.426 4.765 4.340 -0.002 0.000 0.278 95 Q C -1.849 174.114 176.000 -0.062 0.000 1.007 95 Q CA -0.638 55.096 55.803 -0.115 0.000 0.850 95 Q CB 2.303 30.898 28.738 -0.239 0.000 1.427 95 Q HN -0.027 nan 8.270 nan 0.000 0.391 96 I N 2.166 122.711 120.570 -0.041 0.000 2.569 96 I HA 0.428 4.597 4.170 -0.002 0.000 0.296 96 I C -1.037 175.063 176.117 -0.029 0.000 1.028 96 I CA -0.777 60.542 61.300 0.031 0.000 1.082 96 I CB 1.672 39.740 38.000 0.113 0.000 1.264 96 I HN 0.557 nan 8.210 nan 0.000 0.429 97 L N 7.317 128.534 121.223 -0.009 0.000 2.295 97 L HA 0.615 4.954 4.340 -0.002 0.000 0.285 97 L C -0.882 175.988 176.870 0.000 0.000 1.035 97 L CA -0.259 54.573 54.840 -0.012 0.000 0.806 97 L CB 1.554 43.630 42.059 0.029 0.000 1.214 97 L HN 0.274 nan 8.230 nan 0.000 0.426 98 V N 5.478 125.409 119.914 0.028 0.000 2.357 98 V HA 0.503 4.622 4.120 -0.002 0.000 0.284 98 V C -0.256 175.907 176.094 0.114 0.000 1.018 98 V CA -0.521 61.798 62.300 0.032 0.000 0.841 98 V CB 1.042 32.840 31.823 -0.042 0.000 0.991 98 V HN 0.907 nan 8.190 nan 0.000 0.437 99 E N 3.863 124.140 120.200 0.127 0.000 2.339 99 E HA 0.875 5.224 4.350 -0.002 0.000 0.262 99 E C -0.416 176.335 176.600 0.252 0.000 0.934 99 E CA -1.125 55.374 56.400 0.165 0.000 0.802 99 E CB 1.960 31.716 29.700 0.093 0.000 1.275 99 E HN 0.610 nan 8.360 nan 0.000 0.427 100 A N 0.839 123.786 122.820 0.212 0.000 2.407 100 A HA 0.528 4.847 4.320 -0.002 0.000 0.248 100 A C 0.173 177.805 177.584 0.081 0.000 1.082 100 A CA 0.039 52.179 52.037 0.172 0.000 0.785 100 A CB 0.204 19.273 19.000 0.115 0.000 1.020 100 A HN 0.687 nan 8.150 nan 0.000 0.489 101 A N 1.607 124.427 122.820 0.001 0.000 2.371 101 A HA 0.599 4.918 4.320 -0.002 0.000 0.257 101 A C 0.419 177.996 177.584 -0.011 0.000 1.089 101 A CA -0.007 52.023 52.037 -0.013 0.000 0.794 101 A CB 0.017 18.977 19.000 -0.066 0.000 1.029 101 A HN 0.875 nan 8.150 nan 0.000 0.488 102 T N 1.974 116.529 114.554 0.002 0.000 2.792 102 T HA 0.363 4.712 4.350 -0.002 0.000 0.280 102 T C -1.022 173.678 174.700 0.001 0.000 0.990 102 T CA -0.473 61.630 62.100 0.005 0.000 0.960 102 T CB 1.021 69.901 68.868 0.019 0.000 0.939 102 T HN 0.578 nan 8.240 nan 0.000 0.439 103 D N 2.850 123.248 120.400 -0.004 0.000 2.371 103 D HA 0.201 4.840 4.640 -0.002 0.000 0.256 103 D C 0.199 176.503 176.300 0.006 0.000 1.193 103 D CA 0.059 54.058 54.000 -0.003 0.000 0.881 103 D CB 0.567 41.363 40.800 -0.006 0.000 1.143 103 D HN 0.435 nan 8.370 nan 0.000 0.473 104 I N 1.823 122.399 120.570 0.010 0.000 2.331 104 I HA 0.286 4.455 4.170 -0.002 0.000 0.292 104 I C 1.034 177.161 176.117 0.016 0.000 0.998 104 I CA -0.524 60.786 61.300 0.017 0.000 1.267 104 I CB 1.770 39.783 38.000 0.022 0.000 1.386 104 I HN 0.365 nan 8.210 nan 0.000 0.476 105 A N 5.979 128.809 122.820 0.018 0.000 1.983 105 A HA 0.198 4.517 4.320 -0.002 0.000 0.207 105 A C 0.828 178.424 177.584 0.020 0.000 1.412 105 A CA 0.574 52.621 52.037 0.016 0.000 0.750 105 A CB 0.342 19.351 19.000 0.014 0.000 1.047 105 A HN 0.683 nan 8.150 nan 0.000 0.504 106 K N -0.464 119.950 120.400 0.024 0.000 2.395 106 K HA 0.600 4.919 4.320 -0.002 0.000 0.245 106 K C -1.505 175.118 176.600 0.038 0.000 1.017 106 K CA -0.470 55.834 56.287 0.028 0.000 0.852 106 K CB 1.749 34.264 32.500 0.025 0.000 1.311 106 K HN 0.131 nan 8.250 nan 0.000 0.452 107 E N 2.087 122.315 120.200 0.046 0.000 2.283 107 E HA 0.298 4.647 4.350 -0.002 0.000 0.258 107 E C -1.120 175.527 176.600 0.078 0.000 0.893 107 E CA -0.407 56.028 56.400 0.059 0.000 0.798 107 E CB 1.011 30.745 29.700 0.057 0.000 1.242 107 E HN 0.451 nan 8.360 nan 0.000 0.414 108 L N 2.140 123.420 121.223 0.095 0.000 2.491 108 L HA 0.626 4.965 4.340 -0.002 0.000 0.264 108 L C -0.763 176.221 176.870 0.190 0.000 1.053 108 L CA -1.196 53.723 54.840 0.132 0.000 0.858 108 L CB 0.741 42.876 42.059 0.127 0.000 1.519 108 L HN 0.482 nan 8.230 nan 0.000 0.508 109 Y N 0.605 120.959 120.300 0.090 0.000 2.421 109 Y HA 0.677 5.226 4.550 -0.002 0.000 0.339 109 Y C -1.632 174.351 175.900 0.138 0.000 0.996 109 Y CA -0.936 57.218 58.100 0.090 0.000 1.046 109 Y CB 1.740 40.236 38.460 0.060 0.000 1.226 109 Y HN 0.325 nan 8.280 nan 0.000 0.445 110 L N 5.307 126.260 121.223 -0.449 0.000 2.408 110 L HA 1.005 5.344 4.340 -0.002 0.000 0.268 110 L C -0.691 175.820 176.870 -0.597 0.000 0.986 110 L CA -0.136 54.575 54.840 -0.215 0.000 0.820 110 L CB 2.167 44.210 42.059 -0.027 0.000 1.303 110 L HN 0.862 nan 8.230 nan 0.000 0.411 111 G N 2.245 110.867 108.800 -0.297 0.000 2.608 111 G HA2 0.903 4.862 3.960 -0.002 0.000 0.291 111 G HA3 0.903 4.862 3.960 -0.002 0.000 0.291 111 G C -2.202 172.510 174.900 -0.313 0.000 1.425 111 G CA -0.066 44.877 45.100 -0.261 0.000 0.787 111 G HN 1.075 nan 8.290 nan 0.000 0.484 112 A N -1.217 121.364 122.820 -0.398 0.000 2.605 112 A HA 0.990 5.309 4.320 -0.002 0.000 0.294 112 A C -0.624 176.782 177.584 -0.296 0.000 1.062 112 A CA 0.038 51.644 52.037 -0.719 0.000 0.682 112 A CB 1.378 19.335 19.000 -1.738 0.000 1.278 112 A HN 2.330 nan 8.150 nan 0.000 0.410 113 V N -2.179 117.572 119.914 -0.270 0.000 3.230 113 V HA 0.823 4.942 4.120 -0.002 0.000 0.302 113 V C -0.927 175.123 176.094 -0.072 0.000 1.421 113 V CA -0.908 61.375 62.300 -0.028 0.000 1.065 113 V CB 1.333 33.150 31.823 -0.008 0.000 1.097 113 V HN 1.034 nan 8.190 nan 0.000 0.460 114 V N 1.855 121.807 119.914 0.063 0.000 2.318 114 V HA 0.352 4.471 4.120 -0.002 0.000 0.271 114 V C -0.134 175.969 176.094 0.015 0.000 1.030 114 V CA 0.003 62.327 62.300 0.040 0.000 0.844 114 V CB 0.714 32.604 31.823 0.111 0.000 1.015 114 V HN 0.946 nan 8.190 nan 0.000 0.460 115 D N 4.692 125.088 120.400 -0.006 0.000 2.346 115 D HA 0.106 4.745 4.640 -0.002 0.000 0.260 115 D C 1.202 177.507 176.300 0.008 0.000 1.252 115 D CA -0.051 53.949 54.000 -0.000 0.000 0.895 115 D CB 0.848 41.646 40.800 -0.003 0.000 1.097 115 D HN 0.407 nan 8.370 nan 0.000 0.489 116 R N 1.948 122.454 120.500 0.008 0.000 2.148 116 R HA -0.095 4.244 4.340 -0.002 0.000 0.223 116 R C 2.063 178.368 176.300 0.008 0.000 1.088 116 R CA 0.573 56.679 56.100 0.010 0.000 0.985 116 R CB -0.002 30.302 30.300 0.006 0.000 0.880 116 R HN 0.384 nan 8.270 nan 0.000 0.451 117 S N 0.551 116.255 115.700 0.006 0.000 2.357 117 S HA -0.093 4.376 4.470 -0.002 0.000 0.221 117 S C 1.892 176.497 174.600 0.010 0.000 1.031 117 S CA 1.629 59.833 58.200 0.007 0.000 0.982 117 S CB -0.014 63.188 63.200 0.005 0.000 0.853 117 S HN 0.371 nan 8.310 nan 0.000 0.458 118 S N 1.246 116.952 115.700 0.011 0.000 2.562 118 S HA 0.226 4.695 4.470 -0.002 0.000 0.221 118 S C 0.543 175.153 174.600 0.016 0.000 0.975 118 S CA 0.016 58.225 58.200 0.014 0.000 0.918 118 S CB -0.509 62.701 63.200 0.017 0.000 0.772 118 S HN 0.666 nan 8.310 nan 0.000 0.531 119 R N 0.946 121.455 120.500 0.015 0.000 3.422 119 R HA -0.124 4.215 4.340 -0.002 0.000 0.267 119 R C -0.694 175.617 176.300 0.019 0.000 1.074 119 R CA 0.510 56.621 56.100 0.018 0.000 0.718 119 R CB -1.811 28.500 30.300 0.019 0.000 1.157 119 R HN 0.385 nan 8.270 nan 0.000 0.440 120 R N -0.304 120.204 120.500 0.013 0.000 2.888 120 R HA 0.529 4.867 4.340 -0.002 0.000 0.264 120 R C -0.316 175.973 176.300 -0.017 0.000 1.045 120 R CA -1.099 55.006 56.100 0.008 0.000 0.962 120 R CB 1.561 31.871 30.300 0.016 0.000 1.210 120 R HN -0.038 nan 8.270 nan 0.000 0.479 121 V N 1.875 121.758 119.914 -0.053 0.000 2.406 121 V HA 0.306 4.425 4.120 -0.002 0.000 0.272 121 V C -0.143 175.882 176.094 -0.116 0.000 1.043 121 V CA -0.459 61.731 62.300 -0.184 0.000 0.915 121 V CB 1.491 33.121 31.823 -0.323 0.000 0.988 121 V HN 0.335 nan 8.190 nan 0.000 0.466 122 V N 6.046 125.877 119.914 -0.138 0.000 2.588 122 V HA 0.522 4.641 4.120 -0.002 0.000 0.304 122 V C -0.671 175.379 176.094 -0.075 0.000 1.042 122 V CA -0.624 61.669 62.300 -0.012 0.000 0.877 122 V CB 1.969 33.784 31.823 -0.014 0.000 0.996 122 V HN 0.648 nan 8.190 nan 0.000 0.425 123 F N 5.591 125.543 119.950 0.002 0.000 2.425 123 F HA 0.751 5.277 4.527 -0.001 0.000 0.331 123 F C 0.315 176.181 175.800 0.109 0.000 1.085 123 F CA -0.564 57.475 58.000 0.064 0.000 1.028 123 F CB 1.791 40.903 39.000 0.186 0.000 1.177 123 F HN 0.414 nan 8.300 nan 0.000 0.487 124 M N 2.959 122.703 119.600 0.240 0.000 2.271 124 M HA 0.866 5.345 4.480 -0.002 0.000 0.285 124 M C -1.949 174.569 176.300 0.363 0.000 1.059 124 M CA -0.621 54.834 55.300 0.258 0.000 0.940 124 M CB 1.771 34.476 32.600 0.175 0.000 1.636 124 M HN 0.555 nan 8.290 nan 0.000 0.460 125 A N 2.227 125.255 122.820 0.347 0.000 2.386 125 A HA 0.989 5.308 4.320 -0.002 0.000 0.308 125 A C -0.778 176.994 177.584 0.313 0.000 1.128 125 A CA -0.610 51.660 52.037 0.389 0.000 0.789 125 A CB 2.027 21.234 19.000 0.346 0.000 1.325 125 A HN 1.063 nan 8.150 nan 0.000 0.437 126 S N -1.488 114.386 115.700 0.290 0.000 2.567 126 S HA 0.476 4.945 4.470 -0.002 0.000 0.270 126 S C 0.433 175.119 174.600 0.142 0.000 1.152 126 S CA 0.330 58.623 58.200 0.156 0.000 0.835 126 S CB 0.831 64.036 63.200 0.008 0.000 1.115 126 S HN 1.398 nan 8.310 nan 0.000 0.459 127 T N 0.188 114.794 114.554 0.085 0.000 3.100 127 T HA 0.222 4.571 4.350 -0.002 0.000 0.253 127 T C 0.189 174.923 174.700 0.057 0.000 1.118 127 T CA 0.255 62.396 62.100 0.068 0.000 1.058 127 T CB -0.197 68.700 68.868 0.048 0.000 0.953 127 T HN 0.527 nan 8.240 nan 0.000 0.515 128 E N 2.458 122.681 120.200 0.038 0.000 2.110 128 E HA 0.346 4.695 4.350 -0.002 0.000 0.300 128 E C 0.525 177.161 176.600 0.060 0.000 1.278 128 E CA -0.205 56.205 56.400 0.016 0.000 1.365 128 E CB 0.174 29.847 29.700 -0.045 0.000 1.283 128 E HN 0.564 nan 8.360 nan 0.000 0.490 129 G N -0.950 107.911 108.800 0.101 0.000 2.425 129 G HA2 0.448 4.407 3.960 -0.002 0.000 0.302 129 G HA3 0.448 4.407 3.960 -0.002 0.000 0.302 129 G C 0.840 175.806 174.900 0.110 0.000 1.159 129 G CA -0.070 45.124 45.100 0.156 0.000 0.865 129 G HN 0.374 nan 8.290 nan 0.000 0.515 130 G N -1.418 107.459 108.800 0.129 0.000 2.141 130 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.242 130 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.242 130 G C -0.007 174.939 174.900 0.076 0.000 0.982 130 G CA 0.360 45.517 45.100 0.095 0.000 0.662 130 G HN 1.338 nan 8.290 nan 0.000 0.527 131 V N -0.106 119.850 119.914 0.069 0.000 2.876 131 V HA 0.470 4.589 4.120 -0.002 0.000 0.312 131 V C 0.321 176.431 176.094 0.026 0.000 1.085 131 V CA -1.127 61.191 62.300 0.031 0.000 0.945 131 V CB 2.001 33.819 31.823 -0.009 0.000 1.017 131 V HN 0.360 nan 8.190 nan 0.000 0.428 132 E N 1.723 121.935 120.200 0.021 0.000 2.480 132 E HA -0.003 4.346 4.350 -0.002 0.000 0.258 132 E C 0.732 177.291 176.600 -0.068 0.000 0.984 132 E CA -0.004 56.407 56.400 0.018 0.000 0.930 132 E CB 0.735 30.452 29.700 0.027 0.000 0.936 132 E HN 0.548 nan 8.360 nan 0.000 0.466 133 I N 3.998 124.488 120.570 -0.134 0.000 2.567 133 I HA -0.246 3.922 4.170 -0.002 0.000 0.257 133 I C 1.290 177.291 176.117 -0.194 0.000 1.184 133 I CA 1.486 62.597 61.300 -0.314 0.000 1.451 133 I CB -0.058 37.558 38.000 -0.639 0.000 1.089 133 I HN 0.515 nan 8.210 nan 0.000 0.441 134 E N 0.176 120.313 120.200 -0.105 0.000 2.106 134 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 134 E C 2.092 178.647 176.600 -0.075 0.000 0.984 134 E CA 1.002 57.357 56.400 -0.075 0.000 0.806 134 E CB -0.267 29.411 29.700 -0.036 0.000 0.750 134 E HN 0.405 nan 8.360 nan 0.000 0.458 135 K N 0.516 120.873 120.400 -0.073 0.000 1.978 135 K HA -0.123 4.196 4.320 -0.002 0.000 0.214 135 K C 2.219 178.769 176.600 -0.084 0.000 1.049 135 K CA 1.595 57.840 56.287 -0.068 0.000 0.939 135 K CB -0.589 31.874 32.500 -0.062 0.000 0.721 135 K HN 0.030 nan 8.250 nan 0.000 0.441 136 V N 1.692 121.540 119.914 -0.111 0.000 2.324 136 V HA -0.288 3.831 4.120 -0.002 0.000 0.250 136 V C 2.425 178.435 176.094 -0.140 0.000 1.060 136 V CA 2.150 64.368 62.300 -0.136 0.000 1.042 136 V CB -0.852 30.866 31.823 -0.176 0.000 0.650 136 V HN 0.406 nan 8.190 nan 0.000 0.450 137 A N -1.194 121.544 122.820 -0.137 0.000 2.067 137 A HA -0.215 4.104 4.320 -0.002 0.000 0.219 137 A C 2.266 179.803 177.584 -0.079 0.000 1.158 137 A CA 1.766 53.734 52.037 -0.115 0.000 0.661 137 A CB -0.359 18.578 19.000 -0.105 0.000 0.801 137 A HN 0.647 nan 8.150 nan 0.000 0.452 138 E N -0.424 119.735 120.200 -0.069 0.000 2.060 138 E HA -0.118 4.231 4.350 -0.002 0.000 0.189 138 E C 1.905 178.483 176.600 -0.037 0.000 0.974 138 E CA 0.959 57.332 56.400 -0.046 0.000 0.808 138 E CB 0.040 29.715 29.700 -0.042 0.000 0.768 138 E HN 0.764 nan 8.360 nan 0.000 0.453 139 E N -0.335 119.838 120.200 -0.045 0.000 2.030 139 E HA -0.054 4.295 4.350 -0.002 0.000 0.189 139 E C 0.810 177.397 176.600 -0.022 0.000 0.974 139 E CA 1.333 57.715 56.400 -0.030 0.000 0.807 139 E CB 0.189 29.868 29.700 -0.036 0.000 0.771 139 E HN 0.133 nan 8.360 nan 0.000 0.451 140 T N -0.552 113.956 114.554 -0.077 0.000 3.427 140 T HA 0.211 4.559 4.350 -0.002 0.000 0.306 140 T C -2.119 172.422 174.700 -0.263 0.000 1.733 140 T CA -1.767 60.244 62.100 -0.149 0.000 1.599 140 T CB 0.996 69.724 68.868 -0.234 0.000 0.964 140 T HN -0.127 nan 8.240 nan 0.000 0.701 141 P HA -0.227 nan 4.420 nan 0.000 0.219 141 P C 1.224 178.449 177.300 -0.125 0.000 1.144 141 P CA 1.380 64.426 63.100 -0.090 0.000 0.806 141 P CB -0.209 31.486 31.700 -0.008 0.000 0.771 142 H N -1.584 117.431 119.070 -0.093 0.000 2.547 142 H HA 0.179 4.734 4.556 -0.002 0.000 0.266 142 H C 1.521 176.731 175.328 -0.197 0.000 0.988 142 H CA -0.043 55.938 56.048 -0.111 0.000 1.147 142 H CB -0.651 29.078 29.762 -0.055 0.000 1.365 142 H HN 0.183 nan 8.280 nan 0.000 0.589 143 L N 1.031 121.919 121.223 -0.558 0.000 2.592 143 L HA 0.296 4.635 4.340 -0.002 0.000 0.227 143 L C 0.217 176.804 176.870 -0.472 0.000 1.127 143 L CA 0.173 54.737 54.840 -0.459 0.000 0.884 143 L CB 0.258 42.091 42.059 -0.376 0.000 1.065 143 L HN 0.149 nan 8.230 nan 0.000 0.457 144 I N -0.274 120.015 120.570 -0.468 0.000 2.362 144 I HA 0.238 4.407 4.170 -0.002 0.000 0.289 144 I C -0.290 175.610 176.117 -0.362 0.000 0.994 144 I CA -0.499 60.599 61.300 -0.336 0.000 1.158 144 I CB 1.425 39.310 38.000 -0.191 0.000 1.315 144 I HN 0.016 nan 8.210 nan 0.000 0.451 145 H N 6.176 125.265 119.070 0.033 0.000 2.457 145 H HA 0.543 5.098 4.556 -0.002 0.000 0.335 145 H C -0.706 174.665 175.328 0.071 0.000 1.115 145 H CA -0.797 55.276 56.048 0.043 0.000 1.219 145 H CB 1.933 31.713 29.762 0.030 0.000 1.471 145 H HN 0.410 nan 8.280 nan 0.000 0.491 146 K N 1.481 121.989 120.400 0.181 0.000 2.350 146 K HA 0.632 4.951 4.320 -0.002 0.000 0.241 146 K C -0.561 176.111 176.600 0.120 0.000 0.994 146 K CA -1.065 55.308 56.287 0.143 0.000 0.839 146 K CB 3.018 35.575 32.500 0.096 0.000 1.244 146 K HN 0.443 nan 8.250 nan 0.000 0.443 147 V N -2.928 117.063 119.914 0.128 0.000 3.048 147 V HA 0.805 4.924 4.120 -0.002 0.000 0.303 147 V C -1.341 174.825 176.094 0.121 0.000 1.214 147 V CA -1.135 61.215 62.300 0.084 0.000 0.984 147 V CB 1.563 33.383 31.823 -0.006 0.000 1.054 147 V HN 0.896 nan 8.190 nan 0.000 0.430 148 A N 3.800 126.671 122.820 0.086 0.000 2.340 148 A HA 0.907 5.226 4.320 -0.002 0.000 0.331 148 A C -0.588 177.043 177.584 0.078 0.000 1.140 148 A CA -0.881 51.205 52.037 0.082 0.000 0.801 148 A CB 1.348 20.381 19.000 0.056 0.000 1.234 148 A HN 1.052 nan 8.150 nan 0.000 0.469 149 L N 1.804 123.071 121.223 0.072 0.000 2.305 149 L HA 0.230 4.569 4.340 -0.002 0.000 0.281 149 L C -0.133 176.761 176.870 0.039 0.000 1.085 149 L CA -0.653 54.219 54.840 0.052 0.000 0.813 149 L CB 1.067 43.142 42.059 0.028 0.000 1.157 149 L HN 0.701 nan 8.230 nan 0.000 0.436 150 D N 5.751 126.176 120.400 0.043 0.000 2.339 150 D HA 0.108 4.747 4.640 -0.002 0.000 0.256 150 D C -1.562 174.760 176.300 0.038 0.000 1.214 150 D CA -1.820 52.209 54.000 0.047 0.000 0.877 150 D CB 1.658 42.497 40.800 0.064 0.000 1.111 150 D HN 0.229 nan 8.370 nan 0.000 0.478 151 P HA -0.125 nan 4.420 nan 0.000 0.226 151 P C 1.256 178.576 177.300 0.033 0.000 1.146 151 P CA 0.424 63.544 63.100 0.033 0.000 0.773 151 P CB 0.252 31.972 31.700 0.033 0.000 0.772 152 L N -0.485 120.760 121.223 0.036 0.000 2.354 152 L HA 0.115 4.454 4.340 -0.002 0.000 0.212 152 L C 1.823 178.715 176.870 0.036 0.000 1.091 152 L CA 1.964 56.825 54.840 0.035 0.000 0.828 152 L CB -0.884 41.196 42.059 0.035 0.000 0.973 152 L HN -0.014 nan 8.230 nan 0.000 0.461 153 T N -3.829 110.750 114.554 0.042 0.000 2.959 153 T HA 0.578 4.927 4.350 -0.002 0.000 0.254 153 T C 0.989 175.709 174.700 0.033 0.000 1.003 153 T CA 0.242 62.369 62.100 0.044 0.000 0.950 153 T CB -0.037 68.872 68.868 0.067 0.000 1.090 153 T HN 0.711 nan 8.240 nan 0.000 0.503 154 G N 2.594 111.409 108.800 0.024 0.000 2.760 154 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.246 154 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.246 154 G C -3.001 171.893 174.900 -0.010 0.000 1.359 154 G CA -0.607 44.494 45.100 0.003 0.000 0.861 154 G HN 0.466 nan 8.290 nan 0.000 0.541 155 P HA 0.410 nan 4.420 nan 0.000 0.276 155 P C -0.319 176.976 177.300 -0.008 0.000 1.235 155 P CA 0.015 63.080 63.100 -0.059 0.000 0.772 155 P CB 0.886 32.408 31.700 -0.296 0.000 0.871 156 M N 4.949 124.545 119.600 -0.007 0.000 2.508 156 M HA 0.298 4.777 4.480 -0.002 0.000 0.327 156 M C -1.675 174.586 176.300 -0.065 0.000 1.160 156 M CA -2.847 52.429 55.300 -0.040 0.000 0.980 156 M CB 1.327 33.896 32.600 -0.052 0.000 1.693 156 M HN 0.061 nan 8.290 nan 0.000 0.452 157 P HA -0.155 nan 4.420 nan 0.000 0.219 157 P C 1.305 178.571 177.300 -0.056 0.000 1.146 157 P CA 1.501 64.612 63.100 0.019 0.000 0.808 157 P CB -0.383 31.353 31.700 0.059 0.000 0.779 158 Y N 0.307 120.599 120.300 -0.012 0.000 2.352 158 Y HA -0.132 4.417 4.550 -0.001 0.000 0.292 158 Y C 1.895 177.737 175.900 -0.098 0.000 1.136 158 Y CA 0.895 58.979 58.100 -0.026 0.000 1.227 158 Y CB -1.782 36.678 38.460 -0.000 0.000 0.991 158 Y HN 0.035 nan 8.280 nan 0.000 0.545 159 Q N 0.521 119.799 119.800 -0.870 0.000 2.172 159 Q HA 0.006 4.345 4.340 -0.002 0.000 0.200 159 Q C 2.390 177.885 176.000 -0.842 0.000 0.964 159 Q CA 1.152 56.480 55.803 -0.792 0.000 0.855 159 Q CB -0.364 27.874 28.738 -0.834 0.000 0.918 159 Q HN 0.676 nan 8.270 nan 0.000 0.444 160 G N 0.572 108.850 108.800 -0.869 0.000 2.551 160 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.216 160 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.216 160 G C 1.442 176.220 174.900 -0.202 0.000 1.137 160 G CA -0.176 44.502 45.100 -0.704 0.000 0.798 160 G HN 0.092 nan 8.290 nan 0.000 0.536 161 R N 0.034 120.412 120.500 -0.203 0.000 2.100 161 R HA 0.063 4.401 4.340 -0.002 0.000 0.220 161 R C 2.340 178.504 176.300 -0.225 0.000 1.091 161 R CA 0.919 56.865 56.100 -0.257 0.000 0.986 161 R CB -0.193 30.063 30.300 -0.074 0.000 0.888 161 R HN 0.454 nan 8.270 nan 0.000 0.444 162 E N 1.026 121.195 120.200 -0.052 0.000 2.118 162 E HA -0.211 4.138 4.350 -0.002 0.000 0.195 162 E C 1.720 178.269 176.600 -0.086 0.000 0.992 162 E CA 1.106 57.527 56.400 0.035 0.000 0.804 162 E CB 0.040 29.771 29.700 0.051 0.000 0.741 162 E HN 0.300 nan 8.360 nan 0.000 0.458 163 L N 0.043 121.151 121.223 -0.191 0.000 2.179 163 L HA 0.016 4.355 4.340 -0.002 0.000 0.208 163 L C 2.669 179.257 176.870 -0.470 0.000 1.096 163 L CA 0.670 55.365 54.840 -0.243 0.000 0.779 163 L CB -0.339 41.657 42.059 -0.104 0.000 0.922 163 L HN 0.150 nan 8.230 nan 0.000 0.443 164 A N 0.121 122.571 122.820 -0.617 0.000 1.933 164 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 164 A C 2.015 179.260 177.584 -0.566 0.000 1.175 164 A CA 1.543 53.062 52.037 -0.863 0.000 0.628 164 A CB -0.632 17.917 19.000 -0.752 0.000 0.814 164 A HN 0.277 nan 8.150 nan 0.000 0.444 165 F N -0.150 119.647 119.950 -0.254 0.000 2.163 165 F HA -0.007 4.519 4.527 -0.001 0.000 0.297 165 F C 2.185 177.855 175.800 -0.217 0.000 1.094 165 F CA 1.519 59.408 58.000 -0.185 0.000 1.290 165 F CB -0.579 38.342 39.000 -0.131 0.000 1.017 165 F HN 0.074 nan 8.300 nan 0.000 0.483 166 K N 0.258 120.582 120.400 -0.126 0.000 2.103 166 K HA -0.126 4.192 4.320 -0.002 0.000 0.207 166 K C 1.741 178.174 176.600 -0.278 0.000 1.048 166 K CA 1.041 57.134 56.287 -0.323 0.000 0.930 166 K CB -0.441 31.647 32.500 -0.687 0.000 0.716 166 K HN 0.223 nan 8.250 nan 0.000 0.444 167 L N -0.504 120.559 121.223 -0.266 0.000 2.599 167 L HA 0.103 4.442 4.340 -0.002 0.000 0.230 167 L C 0.831 177.631 176.870 -0.116 0.000 1.141 167 L CA 0.310 55.044 54.840 -0.176 0.000 0.877 167 L CB -0.165 41.729 42.059 -0.275 0.000 1.009 167 L HN 0.438 nan 8.230 nan 0.000 0.447 168 G N 0.692 109.434 108.800 -0.096 0.000 2.198 168 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.257 168 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.257 168 G C -0.040 174.838 174.900 -0.035 0.000 1.042 168 G CA -0.006 45.075 45.100 -0.031 0.000 0.791 168 G HN 0.270 nan 8.290 nan 0.000 0.502 169 L N -0.398 120.767 121.223 -0.096 0.000 2.379 169 L HA 0.844 5.183 4.340 -0.002 0.000 0.269 169 L C 0.577 177.435 176.870 -0.021 0.000 1.084 169 L CA -0.793 53.991 54.840 -0.094 0.000 0.802 169 L CB 0.935 42.892 42.059 -0.170 0.000 1.175 169 L HN 0.433 nan 8.230 nan 0.000 0.448 170 E N 0.107 120.309 120.200 0.003 0.000 2.429 170 E HA 0.767 5.116 4.350 -0.002 0.000 0.276 170 E C -0.106 176.512 176.600 0.030 0.000 0.953 170 E CA -0.767 55.667 56.400 0.056 0.000 0.787 170 E CB 1.951 31.694 29.700 0.071 0.000 1.307 170 E HN 0.766 nan 8.360 nan 0.000 0.458 171 G N 2.007 110.838 108.800 0.051 0.000 2.498 171 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.245 171 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.245 171 G C 0.482 175.394 174.900 0.020 0.000 1.204 171 G CA 0.323 45.443 45.100 0.034 0.000 0.933 171 G HN 0.766 nan 8.290 nan 0.000 0.574 172 K N 0.572 120.981 120.400 0.015 0.000 2.486 172 K HA 0.355 4.674 4.320 -0.002 0.000 0.194 172 K C 2.258 178.863 176.600 0.008 0.000 1.033 172 K CA 1.279 57.573 56.287 0.012 0.000 1.004 172 K CB -0.032 32.475 32.500 0.012 0.000 0.798 172 K HN 0.423 nan 8.250 nan 0.000 0.495 173 L N 1.030 122.255 121.223 0.003 0.000 2.395 173 L HA -0.049 4.290 4.340 -0.002 0.000 0.218 173 L C 1.991 178.853 176.870 -0.013 0.000 1.130 173 L CA 0.087 54.930 54.840 0.006 0.000 0.826 173 L CB -0.008 42.051 42.059 0.000 0.000 0.941 173 L HN 0.012 nan 8.230 nan 0.000 0.451 174 V N -0.959 118.919 119.914 -0.060 0.000 2.379 174 V HA -0.199 3.920 4.120 -0.002 0.000 0.245 174 V C 2.441 178.506 176.094 -0.048 0.000 1.044 174 V CA 1.176 63.390 62.300 -0.144 0.000 1.036 174 V CB -0.405 31.255 31.823 -0.272 0.000 0.664 174 V HN 0.417 nan 8.190 nan 0.000 0.453 175 Q N 0.107 119.898 119.800 -0.014 0.000 2.046 175 Q HA -0.179 4.160 4.340 -0.002 0.000 0.200 175 Q C 2.243 178.252 176.000 0.016 0.000 0.975 175 Q CA 1.534 57.340 55.803 0.004 0.000 0.836 175 Q CB -0.581 28.162 28.738 0.007 0.000 0.896 175 Q HN 0.677 nan 8.270 nan 0.000 0.428 176 Q N -0.356 119.458 119.800 0.023 0.000 2.014 176 Q HA -0.182 4.157 4.340 -0.002 0.000 0.207 176 Q C 1.979 177.993 176.000 0.023 0.000 0.993 176 Q CA 1.551 57.365 55.803 0.020 0.000 0.850 176 Q CB -0.387 28.368 28.738 0.029 0.000 0.916 176 Q HN 0.310 nan 8.270 nan 0.000 0.417 177 F N 1.441 121.348 119.950 -0.073 0.000 2.161 177 F HA -0.228 4.298 4.527 -0.002 0.000 0.300 177 F C 2.233 178.002 175.800 -0.052 0.000 1.089 177 F CA 1.792 59.749 58.000 -0.072 0.000 1.282 177 F CB -0.261 38.678 39.000 -0.102 0.000 1.010 177 F HN 0.006 nan 8.300 nan 0.000 0.485 178 T N -0.093 114.521 114.554 0.101 0.000 2.788 178 T HA -0.188 4.161 4.350 -0.002 0.000 0.268 178 T C 1.919 176.608 174.700 -0.020 0.000 1.044 178 T CA 1.541 63.671 62.100 0.049 0.000 1.139 178 T CB -0.230 68.661 68.868 0.038 0.000 0.867 178 T HN 0.250 nan 8.240 nan 0.000 0.454 179 K N 0.495 120.859 120.400 -0.060 0.000 2.097 179 K HA 0.108 4.427 4.320 -0.002 0.000 0.205 179 K C 2.177 178.675 176.600 -0.169 0.000 1.050 179 K CA 0.896 57.130 56.287 -0.088 0.000 0.938 179 K CB -0.223 32.238 32.500 -0.065 0.000 0.718 179 K HN 0.325 nan 8.250 nan 0.000 0.442 180 I N 0.305 120.727 120.570 -0.246 0.000 2.252 180 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 180 I C 2.165 178.036 176.117 -0.411 0.000 1.102 180 I CA 0.980 62.069 61.300 -0.351 0.000 1.385 180 I CB -0.193 37.552 38.000 -0.425 0.000 1.064 180 I HN 0.096 nan 8.210 nan 0.000 0.414 181 F N 1.521 121.117 119.950 -0.590 0.000 2.075 181 F HA -0.265 4.261 4.527 -0.002 0.000 0.297 181 F C 2.513 178.022 175.800 -0.486 0.000 1.113 181 F CA 1.695 59.333 58.000 -0.605 0.000 1.218 181 F CB -0.242 38.426 39.000 -0.553 0.000 0.984 181 F HN -0.103 nan 8.300 nan 0.000 0.472 182 M N 0.895 120.193 119.600 -0.502 0.000 2.106 182 M HA -0.148 4.331 4.480 -0.002 0.000 0.259 182 M C 2.511 178.570 176.300 -0.402 0.000 1.068 182 M CA 1.631 56.654 55.300 -0.462 0.000 1.100 182 M CB -2.387 30.112 32.600 -0.169 0.000 1.351 182 M HN 0.389 nan 8.290 nan 0.000 0.404 183 G N -0.107 108.508 108.800 -0.308 0.000 2.404 183 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.215 183 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.215 183 G C 1.700 176.440 174.900 -0.267 0.000 1.174 183 G CA 0.307 45.283 45.100 -0.206 0.000 0.780 183 G HN 0.403 nan 8.290 nan 0.000 0.537 184 L N 0.708 121.748 121.223 -0.305 0.000 2.046 184 L HA -0.045 4.294 4.340 -0.002 0.000 0.208 184 L C 3.418 180.252 176.870 -0.061 0.000 1.077 184 L CA 0.985 55.733 54.840 -0.152 0.000 0.747 184 L CB -0.466 41.582 42.059 -0.019 0.000 0.896 184 L HN 0.314 nan 8.230 nan 0.000 0.432 185 A N -0.080 122.483 122.820 -0.428 0.000 1.902 185 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 185 A C 2.370 179.868 177.584 -0.143 0.000 1.181 185 A CA 2.335 54.145 52.037 -0.379 0.000 0.623 185 A CB -0.942 17.493 19.000 -0.942 0.000 0.818 185 A HN 0.394 nan 8.150 nan 0.000 0.443 186 T N 0.610 115.045 114.554 -0.198 0.000 2.652 186 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 186 T C 1.805 176.451 174.700 -0.090 0.000 1.039 186 T CA 1.715 63.761 62.100 -0.089 0.000 1.153 186 T CB -0.499 68.350 68.868 -0.032 0.000 0.863 186 T HN 0.441 nan 8.240 nan 0.000 0.428 187 I N 0.053 120.457 120.570 -0.277 0.000 2.226 187 I HA -0.135 4.034 4.170 -0.002 0.000 0.245 187 I C 2.156 178.185 176.117 -0.146 0.000 1.100 187 I CA 1.254 62.298 61.300 -0.426 0.000 1.374 187 I CB -0.448 37.168 38.000 -0.640 0.000 1.057 187 I HN 0.103 nan 8.210 nan 0.000 0.413 188 F N 1.618 121.482 119.950 -0.143 0.000 2.091 188 F HA -0.262 4.264 4.527 -0.002 0.000 0.299 188 F C 2.157 177.918 175.800 -0.066 0.000 1.103 188 F CA 1.898 59.852 58.000 -0.077 0.000 1.228 188 F CB -0.216 38.783 39.000 -0.001 0.000 0.984 188 F HN -0.095 nan 8.300 nan 0.000 0.477 189 L N -0.867 120.489 121.223 0.221 0.000 2.209 189 L HA -0.053 4.286 4.340 -0.002 0.000 0.207 189 L C 2.165 179.060 176.870 0.042 0.000 1.094 189 L CA 0.897 55.825 54.840 0.147 0.000 0.790 189 L CB -0.683 41.450 42.059 0.123 0.000 0.932 189 L HN 0.089 nan 8.230 nan 0.000 0.447 190 E N 0.186 120.398 120.200 0.020 0.000 2.076 190 E HA -0.077 4.272 4.350 -0.002 0.000 0.190 190 E C 1.783 178.367 176.600 -0.028 0.000 0.979 190 E CA 0.500 56.912 56.400 0.020 0.000 0.807 190 E CB 0.106 29.859 29.700 0.088 0.000 0.761 190 E HN 0.269 nan 8.360 nan 0.000 0.454 191 R N 1.031 121.486 120.500 -0.076 0.000 2.313 191 R HA 0.013 4.352 4.340 -0.002 0.000 0.199 191 R C -0.243 175.944 176.300 -0.188 0.000 0.958 191 R CA 0.143 56.167 56.100 -0.126 0.000 1.047 191 R CB -0.577 29.631 30.300 -0.154 0.000 0.955 191 R HN 0.121 nan 8.270 nan 0.000 0.481 192 D N 0.840 121.128 120.400 -0.188 0.000 2.723 192 D HA -0.175 4.464 4.640 -0.002 0.000 0.236 192 D C -0.259 175.838 176.300 -0.338 0.000 1.138 192 D CA 0.636 54.509 54.000 -0.212 0.000 0.676 192 D CB -1.121 39.567 40.800 -0.187 0.000 1.069 192 D HN 0.225 nan 8.370 nan 0.000 0.430 193 L N -0.671 120.206 121.223 -0.577 0.000 2.476 193 L HA 0.374 4.713 4.340 -0.002 0.000 0.255 193 L C 1.749 178.082 176.870 -0.895 0.000 1.218 193 L CA 0.342 54.699 54.840 -0.804 0.000 0.819 193 L CB 0.458 41.920 42.059 -0.995 0.000 1.119 193 L HN 0.102 nan 8.230 nan 0.000 0.485 194 A N 1.217 123.689 122.820 -0.579 0.000 2.312 194 A HA 0.383 4.702 4.320 -0.002 0.000 0.215 194 A C 0.026 177.574 177.584 -0.060 0.000 1.256 194 A CA 0.121 52.013 52.037 -0.241 0.000 0.966 194 A CB 0.795 19.710 19.000 -0.140 0.000 1.053 194 A HN 0.466 nan 8.150 nan 0.000 0.510 195 L N 0.164 121.310 121.223 -0.127 0.000 2.592 195 L HA 0.599 4.938 4.340 -0.002 0.000 0.258 195 L C -2.373 174.486 176.870 -0.017 0.000 0.926 195 L CA -0.297 54.551 54.840 0.014 0.000 0.885 195 L CB 1.710 43.743 42.059 -0.045 0.000 1.380 195 L HN 0.165 nan 8.230 nan 0.000 0.415 196 I N 2.998 123.591 120.570 0.039 0.000 2.828 196 I HA 0.506 4.675 4.170 -0.002 0.000 0.302 196 I C -1.007 175.083 176.117 -0.045 0.000 1.101 196 I CA -0.403 60.899 61.300 0.003 0.000 1.031 196 I CB 2.587 40.610 38.000 0.039 0.000 1.231 196 I HN 0.688 nan 8.210 nan 0.000 0.427 197 E N 5.877 126.048 120.200 -0.048 0.000 2.454 197 E HA 0.279 4.628 4.350 -0.002 0.000 0.315 197 E C -1.873 174.662 176.600 -0.108 0.000 0.907 197 E CA -0.478 55.851 56.400 -0.118 0.000 0.797 197 E CB 0.957 30.649 29.700 -0.013 0.000 1.396 197 E HN 0.342 nan 8.360 nan 0.000 0.389 198 I N 3.937 124.381 120.570 -0.210 0.000 2.347 198 I HA 0.352 4.521 4.170 -0.002 0.000 0.283 198 I C -0.299 175.724 176.117 -0.157 0.000 1.058 198 I CA -0.760 60.476 61.300 -0.108 0.000 1.202 198 I CB 0.164 38.091 38.000 -0.121 0.000 1.386 198 I HN 0.440 nan 8.210 nan 0.000 0.475 199 N N 8.979 127.655 118.700 -0.041 0.000 2.664 199 N HA 0.484 5.223 4.740 -0.002 0.000 0.257 199 N C -2.968 172.586 175.510 0.074 0.000 1.108 199 N CA -1.220 51.856 53.050 0.044 0.000 0.822 199 N CB 2.180 40.756 38.487 0.149 0.000 1.199 199 N HN 0.255 nan 8.380 nan 0.000 0.529 200 P HA 0.358 nan 4.420 nan 0.000 0.292 200 P C -1.190 176.132 177.300 0.037 0.000 1.308 200 P CA -0.866 62.273 63.100 0.064 0.000 0.933 200 P CB 2.153 33.897 31.700 0.074 0.000 1.217 201 L N 2.450 123.695 121.223 0.035 0.000 2.261 201 L HA 0.311 4.650 4.340 -0.002 0.000 0.289 201 L C -0.638 176.265 176.870 0.055 0.000 1.059 201 L CA -0.402 54.457 54.840 0.031 0.000 0.816 201 L CB 0.355 42.446 42.059 0.053 0.000 1.191 201 L HN 0.044 nan 8.230 nan 0.000 0.431 202 V N 6.380 126.320 119.914 0.043 0.000 2.716 202 V HA 0.431 4.550 4.120 -0.002 0.000 0.304 202 V C 0.283 176.402 176.094 0.042 0.000 1.053 202 V CA -0.547 61.780 62.300 0.044 0.000 0.984 202 V CB 1.931 33.775 31.823 0.036 0.000 1.021 202 V HN 0.601 nan 8.190 nan 0.000 0.467 203 I N 3.318 123.911 120.570 0.038 0.000 2.355 203 I HA 0.303 4.472 4.170 -0.002 0.000 0.288 203 I C 0.628 176.759 176.117 0.024 0.000 0.999 203 I CA -0.282 61.037 61.300 0.032 0.000 1.163 203 I CB 1.823 39.840 38.000 0.028 0.000 1.316 203 I HN 0.758 nan 8.210 nan 0.000 0.454 204 T N 2.518 117.084 114.554 0.020 0.000 2.788 204 T HA 0.253 4.602 4.350 -0.002 0.000 0.287 204 T C 1.168 175.875 174.700 0.012 0.000 1.007 204 T CA -0.750 61.359 62.100 0.015 0.000 1.005 204 T CB 1.259 70.135 68.868 0.013 0.000 1.012 204 T HN 0.467 nan 8.240 nan 0.000 0.530 205 K N 0.828 121.233 120.400 0.008 0.000 2.103 205 K HA -0.146 4.173 4.320 -0.002 0.000 0.207 205 K C 1.914 178.517 176.600 0.006 0.000 1.048 205 K CA 1.387 57.678 56.287 0.006 0.000 0.930 205 K CB -0.353 32.148 32.500 0.003 0.000 0.716 205 K HN 0.587 nan 8.250 nan 0.000 0.444 206 Q N -0.077 119.726 119.800 0.005 0.000 2.466 206 Q HA 0.106 4.445 4.340 -0.002 0.000 0.210 206 Q C 0.344 176.348 176.000 0.008 0.000 0.961 206 Q CA 0.552 56.358 55.803 0.005 0.000 0.953 206 Q CB 0.042 28.783 28.738 0.005 0.000 1.011 206 Q HN 0.482 nan 8.270 nan 0.000 0.516 207 G N 0.985 109.790 108.800 0.009 0.000 2.385 207 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.294 207 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.294 207 G C -0.969 173.939 174.900 0.013 0.000 1.070 207 G CA 0.092 45.199 45.100 0.011 0.000 1.172 207 G HN 0.216 nan 8.290 nan 0.000 0.516 208 D N -0.561 119.848 120.400 0.015 0.000 2.661 208 D HA 0.477 5.116 4.640 -0.002 0.000 0.228 208 D C 0.431 176.743 176.300 0.019 0.000 1.183 208 D CA -0.580 53.428 54.000 0.015 0.000 0.844 208 D CB 1.695 42.501 40.800 0.011 0.000 1.555 208 D HN 0.193 nan 8.370 nan 0.000 0.453 209 L N 1.634 122.869 121.223 0.021 0.000 2.350 209 L HA 0.572 4.911 4.340 -0.002 0.000 0.275 209 L C 0.146 177.019 176.870 0.005 0.000 1.099 209 L CA -0.471 54.385 54.840 0.026 0.000 0.808 209 L CB 1.153 43.237 42.059 0.042 0.000 1.149 209 L HN 0.288 nan 8.230 nan 0.000 0.442 210 I N 0.924 121.498 120.570 0.005 0.000 2.827 210 I HA 0.295 4.464 4.170 -0.002 0.000 0.298 210 I C -1.014 175.098 176.117 -0.008 0.000 1.235 210 I CA -0.456 60.842 61.300 -0.003 0.000 1.021 210 I CB 2.216 40.224 38.000 0.014 0.000 1.259 210 I HN 0.554 nan 8.210 nan 0.000 0.427 211 C N 6.990 126.281 119.300 -0.016 0.000 2.252 211 C HA 0.205 4.664 4.460 -0.002 0.000 0.342 211 C C 1.505 176.536 174.990 0.067 0.000 1.110 211 C CA -0.492 58.524 59.018 -0.004 0.000 1.581 211 C CB -0.562 27.136 27.740 -0.071 0.000 2.087 211 C HN 0.728 nan 8.230 nan 0.000 0.500 212 L N 2.055 123.310 121.223 0.053 0.000 2.083 212 L HA 0.051 4.390 4.340 -0.002 0.000 0.209 212 L C 0.940 177.856 176.870 0.078 0.000 1.083 212 L CA 2.110 56.987 54.840 0.062 0.000 0.752 212 L CB -0.324 41.766 42.059 0.051 0.000 0.899 212 L HN 0.651 nan 8.230 nan 0.000 0.433 213 D N -2.411 118.041 120.400 0.087 0.000 2.559 213 D HA 0.582 5.221 4.640 -0.002 0.000 0.250 213 D C -0.904 175.471 176.300 0.126 0.000 1.135 213 D CA 0.031 54.082 54.000 0.086 0.000 0.955 213 D CB 2.304 43.141 40.800 0.060 0.000 1.442 213 D HN 0.017 nan 8.370 nan 0.000 0.471 214 G N 0.920 109.768 108.800 0.081 0.000 2.711 214 G HA2 0.467 4.426 3.960 -0.002 0.000 0.288 214 G HA3 0.467 4.426 3.960 -0.002 0.000 0.288 214 G C -1.410 173.472 174.900 -0.029 0.000 1.451 214 G CA -0.574 44.576 45.100 0.083 0.000 1.186 214 G HN 0.310 nan 8.290 nan 0.000 0.560 215 K N 3.456 123.847 120.400 -0.016 0.000 2.535 215 K HA 0.626 4.945 4.320 -0.002 0.000 0.253 215 K C -0.948 175.602 176.600 -0.083 0.000 0.953 215 K CA -0.675 55.572 56.287 -0.066 0.000 0.863 215 K CB 0.974 33.450 32.500 -0.039 0.000 1.111 215 K HN 0.388 nan 8.250 nan 0.000 0.431 216 L N 2.606 123.741 121.223 -0.147 0.000 2.342 216 L HA 0.720 5.059 4.340 -0.002 0.000 0.271 216 L C 0.153 176.897 176.870 -0.211 0.000 1.008 216 L CA -1.277 53.462 54.840 -0.168 0.000 0.818 216 L CB 2.196 44.133 42.059 -0.204 0.000 1.296 216 L HN 0.803 nan 8.230 nan 0.000 0.427 217 G N 0.961 109.636 108.800 -0.208 0.000 2.707 217 G HA2 0.689 4.648 3.960 -0.002 0.000 0.299 217 G HA3 0.689 4.648 3.960 -0.002 0.000 0.299 217 G C -1.217 173.538 174.900 -0.241 0.000 1.442 217 G CA -0.353 44.617 45.100 -0.215 0.000 1.009 217 G HN 0.734 nan 8.290 nan 0.000 0.515 218 A N 1.862 124.546 122.820 -0.228 0.000 2.306 218 A HA 0.671 4.990 4.320 -0.002 0.000 0.330 218 A C -0.295 177.176 177.584 -0.188 0.000 1.146 218 A CA -0.591 51.307 52.037 -0.231 0.000 0.827 218 A CB 1.272 20.152 19.000 -0.201 0.000 1.178 218 A HN 0.616 nan 8.150 nan 0.000 0.490 219 D N 1.751 122.039 120.400 -0.187 0.000 2.339 219 D HA 0.298 4.937 4.640 -0.002 0.000 0.256 219 D C 1.403 177.639 176.300 -0.106 0.000 1.214 219 D CA 0.656 54.578 54.000 -0.129 0.000 0.877 219 D CB 1.088 41.817 40.800 -0.118 0.000 1.111 219 D HN 0.471 nan 8.370 nan 0.000 0.478 220 G N 3.977 112.732 108.800 -0.076 0.000 2.470 220 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.220 220 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.220 220 G C 1.264 176.155 174.900 -0.015 0.000 1.121 220 G CA 0.080 45.150 45.100 -0.050 0.000 0.766 220 G HN 0.490 nan 8.290 nan 0.000 0.553 221 N N 0.581 119.283 118.700 0.004 0.000 2.461 221 N HA 0.118 4.857 4.740 -0.002 0.000 0.188 221 N C 1.814 177.380 175.510 0.092 0.000 1.134 221 N CA 0.706 53.803 53.050 0.079 0.000 0.878 221 N CB 0.286 38.824 38.487 0.085 0.000 0.972 221 N HN 0.332 nan 8.380 nan 0.000 0.456 222 A N -0.168 122.601 122.820 -0.083 0.000 2.348 222 A HA 0.236 4.555 4.320 -0.002 0.000 0.224 222 A C 1.925 179.215 177.584 -0.490 0.000 1.227 222 A CA -0.229 51.609 52.037 -0.330 0.000 0.885 222 A CB -0.097 18.751 19.000 -0.254 0.000 0.933 222 A HN 0.124 nan 8.150 nan 0.000 0.506 223 L N -0.446 120.636 121.223 -0.235 0.000 2.129 223 L HA -0.226 4.113 4.340 -0.002 0.000 0.212 223 L C 2.457 179.208 176.870 -0.199 0.000 1.087 223 L CA 1.828 56.561 54.840 -0.179 0.000 0.757 223 L CB -0.835 41.185 42.059 -0.066 0.000 0.896 223 L HN 0.754 nan 8.230 nan 0.000 0.434 224 F N 1.089 121.025 119.950 -0.023 0.000 2.333 224 F HA -0.146 4.380 4.527 -0.002 0.000 0.300 224 F C 2.164 177.954 175.800 -0.017 0.000 1.083 224 F CA 0.643 58.632 58.000 -0.019 0.000 1.395 224 F CB -0.732 38.258 39.000 -0.016 0.000 1.056 224 F HN 0.064 nan 8.300 nan 0.000 0.529 225 R N -0.074 119.910 120.500 -0.860 0.000 2.546 225 R HA 0.280 4.619 4.340 -0.002 0.000 0.320 225 R C -0.198 175.934 176.300 -0.280 0.000 1.021 225 R CA -0.173 55.641 56.100 -0.477 0.000 1.088 225 R CB -0.055 29.914 30.300 -0.551 0.000 1.278 225 R HN 0.245 nan 8.270 nan 0.000 0.557 226 Q N 1.432 121.089 119.800 -0.238 0.000 2.928 226 Q HA 0.195 4.534 4.340 -0.002 0.000 0.353 226 Q C -2.103 173.837 176.000 -0.100 0.000 0.870 226 Q CA -1.691 54.019 55.803 -0.154 0.000 0.963 226 Q CB 1.841 30.474 28.738 -0.176 0.000 1.419 226 Q HN 0.143 nan 8.270 nan 0.000 0.396 227 P HA -0.201 nan 4.420 nan 0.000 0.217 227 P C 0.448 177.727 177.300 -0.035 0.000 1.148 227 P CA 1.232 64.309 63.100 -0.039 0.000 0.828 227 P CB 0.604 32.290 31.700 -0.023 0.000 0.783 228 D N 0.051 120.428 120.400 -0.038 0.000 2.097 228 D HA -0.074 4.565 4.640 -0.002 0.000 0.195 228 D C 2.171 178.445 176.300 -0.042 0.000 0.989 228 D CA 0.953 54.934 54.000 -0.032 0.000 0.827 228 D CB -0.718 40.066 40.800 -0.027 0.000 0.966 228 D HN 0.221 nan 8.370 nan 0.000 0.456 229 L N 0.154 121.340 121.223 -0.062 0.000 2.291 229 L HA -0.003 4.336 4.340 -0.002 0.000 0.214 229 L C 2.511 179.342 176.870 -0.065 0.000 1.120 229 L CA 0.418 55.211 54.840 -0.077 0.000 0.799 229 L CB -0.214 41.781 42.059 -0.107 0.000 0.925 229 L HN -0.034 nan 8.230 nan 0.000 0.446 230 R N 0.301 120.767 120.500 -0.056 0.000 2.096 230 R HA -0.175 4.164 4.340 -0.002 0.000 0.235 230 R C 2.132 178.419 176.300 -0.022 0.000 1.127 230 R CA 1.190 57.267 56.100 -0.040 0.000 0.968 230 R CB 0.121 30.402 30.300 -0.032 0.000 0.861 230 R HN 0.151 nan 8.270 nan 0.000 0.440 231 E N 0.300 120.489 120.200 -0.018 0.000 2.150 231 E HA -0.126 4.222 4.350 -0.002 0.000 0.193 231 E C 1.761 178.363 176.600 0.004 0.000 0.985 231 E CA 1.177 57.575 56.400 -0.004 0.000 0.814 231 E CB -0.036 29.662 29.700 -0.003 0.000 0.752 231 E HN 0.350 nan 8.360 nan 0.000 0.466 232 M N -0.204 119.390 119.600 -0.011 0.000 2.476 232 M HA -0.045 4.434 4.480 -0.002 0.000 0.262 232 M C 1.204 177.515 176.300 0.018 0.000 1.079 232 M CA 0.274 55.570 55.300 -0.006 0.000 1.104 232 M CB 0.077 32.647 32.600 -0.050 0.000 1.409 232 M HN -0.122 nan 8.290 nan 0.000 0.467 233 R N 1.564 122.070 120.500 0.009 0.000 2.817 233 R HA -0.091 4.248 4.340 -0.002 0.000 0.264 233 R C -0.664 175.685 176.300 0.081 0.000 1.009 233 R CA 0.892 57.011 56.100 0.032 0.000 1.133 233 R CB 0.328 30.639 30.300 0.017 0.000 1.013 233 R HN -0.065 nan 8.270 nan 0.000 0.453 234 D N 1.736 122.207 120.400 0.118 0.000 2.402 234 D HA 0.097 4.736 4.640 -0.002 0.000 0.252 234 D C 0.042 176.388 176.300 0.076 0.000 1.294 234 D CA -0.244 53.827 54.000 0.118 0.000 0.948 234 D CB 1.385 42.308 40.800 0.204 0.000 1.202 234 D HN 0.523 nan 8.370 nan 0.000 0.561 235 Q N 1.036 120.870 119.800 0.056 0.000 2.364 235 Q HA -0.076 4.263 4.340 -0.002 0.000 0.207 235 Q C 1.676 177.693 176.000 0.028 0.000 0.970 235 Q CA 0.927 56.756 55.803 0.044 0.000 0.888 235 Q CB 0.163 28.926 28.738 0.041 0.000 0.951 235 Q HN 0.527 nan 8.270 nan 0.000 0.469 236 S N 0.503 116.214 115.700 0.017 0.000 2.447 236 S HA -0.102 4.367 4.470 -0.002 0.000 0.233 236 S C 1.674 176.258 174.600 -0.028 0.000 1.006 236 S CA 0.562 58.765 58.200 0.004 0.000 0.957 236 S CB 0.087 63.292 63.200 0.009 0.000 0.773 236 S HN 0.255 nan 8.310 nan 0.000 0.507 237 Q N 1.254 121.003 119.800 -0.085 0.000 2.444 237 Q HA 0.227 4.566 4.340 -0.002 0.000 0.206 237 Q C 0.166 176.151 176.000 -0.024 0.000 0.948 237 Q CA 0.412 56.128 55.803 -0.144 0.000 0.946 237 Q CB -0.029 28.402 28.738 -0.510 0.000 1.027 237 Q HN 0.821 nan 8.270 nan 0.000 0.513 238 E N 0.874 121.082 120.200 0.014 0.000 2.239 238 E HA 0.228 4.577 4.350 -0.002 0.000 0.261 238 E C -0.578 176.049 176.600 0.045 0.000 1.016 238 E CA -0.826 55.599 56.400 0.041 0.000 0.882 238 E CB 0.854 30.587 29.700 0.055 0.000 1.190 238 E HN -0.166 nan 8.360 nan 0.000 0.415 239 D N 1.937 122.374 120.400 0.061 0.000 2.343 239 D HA 0.037 4.676 4.640 -0.002 0.000 0.255 239 D C -1.432 174.924 176.300 0.093 0.000 1.187 239 D CA -2.286 51.763 54.000 0.081 0.000 0.875 239 D CB 1.059 41.923 40.800 0.106 0.000 1.136 239 D HN 0.117 nan 8.370 nan 0.000 0.469 240 P HA -0.111 nan 4.420 nan 0.000 0.222 240 P C 1.136 178.484 177.300 0.081 0.000 1.147 240 P CA 0.688 63.830 63.100 0.069 0.000 0.790 240 P CB 0.447 32.178 31.700 0.052 0.000 0.780 241 R N 0.150 120.714 120.500 0.107 0.000 2.115 241 R HA -0.051 4.288 4.340 -0.002 0.000 0.226 241 R C 2.409 178.802 176.300 0.155 0.000 1.100 241 R CA 0.998 57.147 56.100 0.082 0.000 0.980 241 R CB -0.240 30.109 30.300 0.081 0.000 0.875 241 R HN 0.342 nan 8.270 nan 0.000 0.445 242 E N 0.526 120.868 120.200 0.237 0.000 2.051 242 E HA -0.199 4.150 4.350 -0.002 0.000 0.192 242 E C 2.059 178.750 176.600 0.151 0.000 0.991 242 E CA 1.313 57.855 56.400 0.236 0.000 0.799 242 E CB -0.149 29.653 29.700 0.170 0.000 0.748 242 E HN 0.333 nan 8.360 nan 0.000 0.449 243 A N 1.869 124.755 122.820 0.110 0.000 1.902 243 A HA -0.280 4.039 4.320 -0.002 0.000 0.217 243 A C 2.246 179.883 177.584 0.089 0.000 1.181 243 A CA 1.898 53.986 52.037 0.084 0.000 0.623 243 A CB -0.687 18.352 19.000 0.065 0.000 0.818 243 A HN 0.347 nan 8.150 nan 0.000 0.443 244 Q N -0.314 119.541 119.800 0.091 0.000 2.124 244 Q HA -0.068 4.271 4.340 -0.002 0.000 0.202 244 Q C 2.042 178.143 176.000 0.169 0.000 0.977 244 Q CA 1.814 57.684 55.803 0.112 0.000 0.850 244 Q CB -0.446 28.342 28.738 0.083 0.000 0.901 244 Q HN 0.502 nan 8.270 nan 0.000 0.429 245 A N 1.289 124.187 122.820 0.130 0.000 1.902 245 A HA -0.063 4.256 4.320 -0.002 0.000 0.217 245 A C 2.422 180.123 177.584 0.195 0.000 1.181 245 A CA 1.725 53.852 52.037 0.151 0.000 0.623 245 A CB -1.139 17.936 19.000 0.124 0.000 0.818 245 A HN 0.622 nan 8.150 nan 0.000 0.443 246 A N -0.838 122.069 122.820 0.145 0.000 1.978 246 A HA -0.232 4.087 4.320 -0.002 0.000 0.220 246 A C 2.044 179.661 177.584 0.056 0.000 1.170 246 A CA 1.672 53.772 52.037 0.105 0.000 0.636 246 A CB -0.565 18.482 19.000 0.080 0.000 0.810 246 A HN 0.661 nan 8.150 nan 0.000 0.448 247 Q N -2.472 117.347 119.800 0.033 0.000 2.364 247 Q HA -0.164 4.175 4.340 -0.002 0.000 0.209 247 Q C 0.841 176.635 176.000 -0.342 0.000 0.977 247 Q CA 0.977 56.707 55.803 -0.122 0.000 0.885 247 Q CB -0.123 28.544 28.738 -0.117 0.000 0.941 247 Q HN 0.913 nan 8.270 nan 0.000 0.464 248 W N 0.415 121.718 121.300 0.006 0.000 3.123 248 W HA 0.142 4.801 4.660 -0.002 0.000 0.383 248 W C -0.225 176.296 176.519 0.004 0.000 1.102 248 W CA -0.212 57.134 57.345 0.001 0.000 1.865 248 W CB 0.877 30.332 29.460 -0.008 0.000 1.111 248 W HN 0.055 nan 8.180 nan 0.000 0.621 249 E N -0.219 120.061 120.200 0.133 0.000 2.637 249 E HA -0.233 4.116 4.350 -0.002 0.000 0.265 249 E C -0.263 176.414 176.600 0.128 0.000 1.073 249 E CA 0.429 56.891 56.400 0.103 0.000 0.778 249 E CB -2.331 27.418 29.700 0.081 0.000 1.362 249 E HN 0.345 nan 8.360 nan 0.000 0.413 250 L N 0.477 121.793 121.223 0.155 0.000 2.352 250 L HA 0.483 4.822 4.340 -0.002 0.000 0.269 250 L C 0.631 177.582 176.870 0.134 0.000 1.034 250 L CA -0.835 54.076 54.840 0.118 0.000 0.806 250 L CB 1.001 43.126 42.059 0.111 0.000 1.244 250 L HN -0.043 nan 8.230 nan 0.000 0.447 251 N N 1.234 120.009 118.700 0.126 0.000 2.569 251 N HA 0.246 4.985 4.740 -0.002 0.000 0.254 251 N C -1.720 173.962 175.510 0.287 0.000 1.004 251 N CA -0.317 52.865 53.050 0.221 0.000 0.904 251 N CB 1.744 40.403 38.487 0.285 0.000 1.165 251 N HN 0.408 nan 8.380 nan 0.000 0.513 252 Y N 2.153 122.552 120.300 0.165 0.000 2.377 252 Y HA 0.584 5.133 4.550 -0.002 0.000 0.339 252 Y C -0.996 175.025 175.900 0.201 0.000 1.011 252 Y CA -0.601 57.591 58.100 0.153 0.000 1.093 252 Y CB 1.196 39.700 38.460 0.073 0.000 1.201 252 Y HN 0.128 nan 8.280 nan 0.000 0.455 253 V N 5.618 125.260 119.914 -0.454 0.000 2.655 253 V HA 0.655 4.774 4.120 -0.002 0.000 0.301 253 V C -0.490 175.250 176.094 -0.591 0.000 1.082 253 V CA -0.831 61.221 62.300 -0.413 0.000 0.899 253 V CB 1.428 33.165 31.823 -0.144 0.000 1.014 253 V HN 1.022 nan 8.190 nan 0.000 0.429 254 A N 5.826 128.328 122.820 -0.531 0.000 2.371 254 A HA 0.873 5.192 4.320 -0.002 0.000 0.257 254 A C -0.395 177.113 177.584 -0.127 0.000 1.089 254 A CA -0.015 51.843 52.037 -0.300 0.000 0.794 254 A CB 0.486 19.437 19.000 -0.082 0.000 1.029 254 A HN 0.798 nan 8.150 nan 0.000 0.488 255 L N 0.193 121.380 121.223 -0.061 0.000 2.192 255 L HA 0.545 4.884 4.340 -0.002 0.000 0.250 255 L C -1.029 175.843 176.870 0.003 0.000 1.114 255 L CA -1.086 53.739 54.840 -0.025 0.000 1.065 255 L CB 1.436 43.486 42.059 -0.015 0.000 1.609 255 L HN 0.690 nan 8.230 nan 0.000 0.495 256 D N 0.287 120.693 120.400 0.010 0.000 2.542 256 D HA 0.613 5.252 4.640 -0.002 0.000 0.252 256 D C -0.416 175.896 176.300 0.021 0.000 1.222 256 D CA -0.163 53.849 54.000 0.020 0.000 0.895 256 D CB 2.260 43.071 40.800 0.018 0.000 1.207 256 D HN 0.711 nan 8.370 nan 0.000 0.558 257 G N 1.314 110.130 108.800 0.026 0.000 2.427 257 G HA2 0.373 4.332 3.960 -0.002 0.000 0.306 257 G HA3 0.373 4.332 3.960 -0.002 0.000 0.306 257 G C -0.969 173.950 174.900 0.032 0.000 1.280 257 G CA -0.769 44.347 45.100 0.027 0.000 0.837 257 G HN 0.391 nan 8.290 nan 0.000 0.482 258 N N -1.283 117.437 118.700 0.033 0.000 2.162 258 N HA 0.198 4.937 4.740 -0.002 0.000 0.232 258 N C -0.709 174.824 175.510 0.037 0.000 1.361 258 N CA -0.079 52.993 53.050 0.036 0.000 0.786 258 N CB 0.215 38.721 38.487 0.032 0.000 1.290 258 N HN 0.440 nan 8.380 nan 0.000 0.505 259 I N 1.232 121.823 120.570 0.035 0.000 2.359 259 I HA 0.489 4.658 4.170 -0.002 0.000 0.284 259 I C 0.623 176.760 176.117 0.034 0.000 1.018 259 I CA -0.938 60.383 61.300 0.035 0.000 1.173 259 I CB 1.540 39.558 38.000 0.030 0.000 1.326 259 I HN 0.128 nan 8.210 nan 0.000 0.462 260 G N 5.154 113.977 108.800 0.040 0.000 2.491 260 G HA2 0.329 4.288 3.960 -0.002 0.000 0.242 260 G HA3 0.329 4.288 3.960 -0.002 0.000 0.242 260 G C -0.660 174.242 174.900 0.004 0.000 1.266 260 G CA -0.036 45.084 45.100 0.033 0.000 0.844 260 G HN 0.634 nan 8.290 nan 0.000 0.571 261 C N 1.883 121.174 119.300 -0.015 0.000 2.498 261 C HA 0.759 5.218 4.460 -0.002 0.000 0.316 261 C C 0.124 175.051 174.990 -0.105 0.000 1.209 261 C CA -0.649 58.339 59.018 -0.051 0.000 1.518 261 C CB 0.861 28.577 27.740 -0.039 0.000 2.147 261 C HN 0.870 nan 8.230 nan 0.000 0.483 262 M N 3.892 123.407 119.600 -0.141 0.000 2.122 262 M HA 0.742 5.221 4.480 -0.002 0.000 0.269 262 M C -2.111 174.098 176.300 -0.152 0.000 0.954 262 M CA -0.042 55.143 55.300 -0.191 0.000 0.998 262 M CB 0.936 33.356 32.600 -0.300 0.000 1.755 262 M HN 0.447 nan 8.290 nan 0.000 0.459 263 V N 3.817 123.636 119.914 -0.158 0.000 2.876 263 V HA 0.548 4.667 4.120 -0.002 0.000 0.312 263 V C -0.685 175.340 176.094 -0.115 0.000 1.085 263 V CA -0.866 61.368 62.300 -0.110 0.000 0.945 263 V CB 2.419 34.173 31.823 -0.115 0.000 1.017 263 V HN 0.901 nan 8.190 nan 0.000 0.428 264 N N 2.313 120.980 118.700 -0.055 0.000 2.439 264 N HA 0.623 5.362 4.740 -0.002 0.000 0.249 264 N C -0.173 175.319 175.510 -0.031 0.000 1.003 264 N CA 0.156 53.182 53.050 -0.040 0.000 0.942 264 N CB 1.563 40.049 38.487 -0.001 0.000 1.115 264 N HN 1.259 nan 8.380 nan 0.000 0.505 265 G N 0.143 108.917 108.800 -0.043 0.000 2.873 265 G HA2 0.309 4.268 3.960 -0.002 0.000 0.507 265 G HA3 0.309 4.268 3.960 -0.002 0.000 0.507 265 G C 0.362 175.273 174.900 0.019 0.000 1.440 265 G CA -0.327 44.767 45.100 -0.009 0.000 1.016 265 G HN 0.685 nan 8.290 nan 0.000 0.615 266 A N 1.050 123.933 122.820 0.106 0.000 1.933 266 A HA 0.279 4.598 4.320 -0.002 0.000 0.218 266 A C 2.630 180.385 177.584 0.284 0.000 1.175 266 A CA 2.779 55.005 52.037 0.314 0.000 0.628 266 A CB -0.579 18.618 19.000 0.330 0.000 0.814 266 A HN 2.094 nan 8.150 nan 0.000 0.444 267 G N -0.625 108.251 108.800 0.126 0.000 2.396 267 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.214 267 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.214 267 G C 1.422 176.351 174.900 0.048 0.000 1.166 267 G CA 0.941 46.086 45.100 0.075 0.000 0.793 267 G HN 0.416 nan 8.290 nan 0.000 0.533 268 L N 1.570 122.801 121.223 0.013 0.000 2.083 268 L HA 0.145 4.484 4.340 -0.002 0.000 0.209 268 L C 2.998 179.872 176.870 0.007 0.000 1.083 268 L CA 1.809 56.644 54.840 -0.009 0.000 0.752 268 L CB -0.793 41.247 42.059 -0.031 0.000 0.899 268 L HN 0.250 nan 8.230 nan 0.000 0.433 269 A N -0.540 122.283 122.820 0.006 0.000 1.841 269 A HA -0.271 4.048 4.320 -0.002 0.000 0.216 269 A C 2.272 179.912 177.584 0.094 0.000 1.199 269 A CA 2.308 54.324 52.037 -0.035 0.000 0.621 269 A CB -0.628 18.217 19.000 -0.259 0.000 0.835 269 A HN 0.483 nan 8.150 nan 0.000 0.445 270 M N -0.502 119.234 119.600 0.227 0.000 2.202 270 M HA -0.137 4.342 4.480 -0.002 0.000 0.262 270 M C 2.221 178.564 176.300 0.072 0.000 1.063 270 M CA 1.356 56.759 55.300 0.171 0.000 1.097 270 M CB -0.655 32.021 32.600 0.126 0.000 1.382 270 M HN 0.565 nan 8.290 nan 0.000 0.413 271 G N -0.176 108.652 108.800 0.047 0.000 2.414 271 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.215 271 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.215 271 G C 1.450 176.350 174.900 0.001 0.000 1.188 271 G CA 1.324 46.432 45.100 0.014 0.000 0.783 271 G HN 0.345 nan 8.290 nan 0.000 0.537 272 T N 1.520 116.076 114.554 0.003 0.000 2.684 272 T HA -0.153 4.196 4.350 -0.002 0.000 0.267 272 T C 2.530 177.222 174.700 -0.013 0.000 1.036 272 T CA 1.567 63.660 62.100 -0.012 0.000 1.148 272 T CB -0.264 68.597 68.868 -0.012 0.000 0.863 272 T HN 0.170 nan 8.240 nan 0.000 0.436 273 M N 0.933 120.540 119.600 0.012 0.000 2.106 273 M HA -0.157 4.322 4.480 -0.002 0.000 0.259 273 M C 2.038 178.339 176.300 0.002 0.000 1.068 273 M CA 1.561 56.872 55.300 0.019 0.000 1.100 273 M CB -0.480 32.156 32.600 0.059 0.000 1.351 273 M HN 0.112 nan 8.290 nan 0.000 0.404 274 D N 0.385 120.785 120.400 -0.000 0.000 2.117 274 D HA -0.089 4.550 4.640 -0.002 0.000 0.198 274 D C 1.806 178.080 176.300 -0.044 0.000 0.982 274 D CA 1.067 55.060 54.000 -0.012 0.000 0.828 274 D CB -0.258 40.539 40.800 -0.005 0.000 0.967 274 D HN 0.359 nan 8.370 nan 0.000 0.464 275 I N 0.186 120.708 120.570 -0.080 0.000 2.493 275 I HA -0.195 3.974 4.170 -0.002 0.000 0.254 275 I C 1.953 177.914 176.117 -0.260 0.000 1.160 275 I CA 0.627 61.815 61.300 -0.186 0.000 1.445 275 I CB 0.272 38.157 38.000 -0.192 0.000 1.086 275 I HN -0.172 nan 8.210 nan 0.000 0.433 276 V N 0.855 120.692 119.914 -0.128 0.000 2.667 276 V HA -0.200 3.919 4.120 -0.002 0.000 0.252 276 V C 2.420 178.502 176.094 -0.021 0.000 1.065 276 V CA 1.425 63.682 62.300 -0.070 0.000 1.083 276 V CB -0.551 31.258 31.823 -0.024 0.000 0.692 276 V HN 0.351 nan 8.190 nan 0.000 0.468 277 K N -0.201 120.187 120.400 -0.021 0.000 2.243 277 K HA 0.013 4.332 4.320 -0.002 0.000 0.201 277 K C 1.991 178.612 176.600 0.036 0.000 1.051 277 K CA 0.873 57.168 56.287 0.012 0.000 0.970 277 K CB -0.077 32.428 32.500 0.008 0.000 0.755 277 K HN 0.442 nan 8.250 nan 0.000 0.465 278 L N 0.455 121.691 121.223 0.021 0.000 2.217 278 L HA -0.073 4.266 4.340 -0.002 0.000 0.211 278 L C 1.044 178.073 176.870 0.265 0.000 1.107 278 L CA 1.444 56.341 54.840 0.095 0.000 0.783 278 L CB -0.061 42.027 42.059 0.048 0.000 0.919 278 L HN 0.216 nan 8.230 nan 0.000 0.442 279 H N -1.234 117.845 119.070 0.014 0.000 2.577 279 H HA 0.292 4.847 4.556 -0.002 0.000 0.306 279 H C 1.355 176.691 175.328 0.013 0.000 1.109 279 H CA 0.110 56.167 56.048 0.014 0.000 1.063 279 H CB 0.131 29.902 29.762 0.014 0.000 1.535 279 H HN 0.493 nan 8.280 nan 0.000 0.532 280 G N 0.669 109.544 108.800 0.124 0.000 2.347 280 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.247 280 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.247 280 G C 0.969 175.903 174.900 0.057 0.000 1.037 280 G CA 0.035 45.178 45.100 0.072 0.000 0.622 280 G HN 0.674 nan 8.290 nan 0.000 0.521 281 G N -0.331 108.507 108.800 0.064 0.000 2.699 281 G HA2 0.450 4.409 3.960 -0.002 0.000 0.246 281 G HA3 0.450 4.409 3.960 -0.002 0.000 0.246 281 G C -0.334 174.586 174.900 0.034 0.000 1.219 281 G CA 0.437 45.564 45.100 0.045 0.000 0.866 281 G HN 0.389 nan 8.290 nan 0.000 0.572 282 E N 0.617 120.834 120.200 0.029 0.000 2.325 282 E HA 0.387 4.736 4.350 -0.002 0.000 0.248 282 E C -2.394 174.220 176.600 0.024 0.000 0.912 282 E CA -1.876 54.539 56.400 0.024 0.000 0.782 282 E CB 1.919 31.633 29.700 0.024 0.000 1.264 282 E HN 0.147 nan 8.360 nan 0.000 0.417 283 P HA 0.018 nan 4.420 nan 0.000 0.264 283 P C -0.169 177.146 177.300 0.025 0.000 1.193 283 P CA 0.187 63.300 63.100 0.023 0.000 0.763 283 P CB 1.183 32.897 31.700 0.023 0.000 0.810 284 A N 3.163 126.001 122.820 0.031 0.000 2.169 284 A HA 0.103 4.422 4.320 -0.002 0.000 0.210 284 A C 0.667 178.268 177.584 0.028 0.000 1.168 284 A CA 0.559 52.617 52.037 0.035 0.000 0.813 284 A CB -0.370 18.660 19.000 0.051 0.000 0.861 284 A HN 0.721 nan 8.150 nan 0.000 0.481 285 N N -1.838 116.879 118.700 0.027 0.000 2.710 285 N HA 0.288 5.027 4.740 -0.002 0.000 0.257 285 N C -1.609 173.926 175.510 0.042 0.000 1.327 285 N CA -0.565 52.483 53.050 -0.003 0.000 0.861 285 N CB 0.826 39.351 38.487 0.063 0.000 1.532 285 N HN 0.004 nan 8.380 nan 0.000 0.499 286 F N 1.241 121.101 119.950 -0.150 0.000 2.411 286 F HA 0.673 5.199 4.527 -0.002 0.000 0.352 286 F C -1.181 174.590 175.800 -0.048 0.000 1.123 286 F CA -0.801 57.144 58.000 -0.091 0.000 1.044 286 F CB 0.828 39.766 39.000 -0.104 0.000 1.135 286 F HN 0.527 nan 8.300 nan 0.000 0.461 287 L N 6.864 127.808 121.223 -0.465 0.000 2.441 287 L HA 0.395 4.734 4.340 -0.002 0.000 0.270 287 L C -1.842 174.663 176.870 -0.608 0.000 0.973 287 L CA -0.547 54.085 54.840 -0.348 0.000 0.842 287 L CB 1.264 43.297 42.059 -0.043 0.000 1.239 287 L HN 0.654 nan 8.230 nan 0.000 0.406 288 D N 4.551 124.556 120.400 -0.658 0.000 2.412 288 D HA 0.238 4.877 4.640 -0.002 0.000 0.224 288 D C -0.522 175.677 176.300 -0.169 0.000 1.093 288 D CA -0.282 53.452 54.000 -0.444 0.000 0.850 288 D CB 1.687 42.279 40.800 -0.347 0.000 1.046 288 D HN 0.237 nan 8.370 nan 0.000 0.507 289 V N 5.004 124.842 119.914 -0.127 0.000 2.400 289 V HA 0.257 4.376 4.120 -0.002 0.000 0.263 289 V C 1.771 177.858 176.094 -0.011 0.000 1.026 289 V CA 0.543 62.811 62.300 -0.053 0.000 1.077 289 V CB 0.348 32.141 31.823 -0.051 0.000 1.054 289 V HN 0.763 nan 8.190 nan 0.000 0.477 290 G N 4.129 112.944 108.800 0.024 0.000 2.404 290 G HA2 0.098 4.057 3.960 -0.002 0.000 0.214 290 G HA3 0.098 4.057 3.960 -0.002 0.000 0.214 290 G C 0.935 175.862 174.900 0.045 0.000 1.189 290 G CA 0.572 45.696 45.100 0.041 0.000 0.789 290 G HN 0.842 nan 8.290 nan 0.000 0.533 291 G N -0.282 108.558 108.800 0.066 0.000 2.489 291 G HA2 0.441 4.400 3.960 -0.002 0.000 0.271 291 G HA3 0.441 4.400 3.960 -0.002 0.000 0.271 291 G C 0.465 175.400 174.900 0.059 0.000 1.427 291 G CA 0.042 45.184 45.100 0.069 0.000 1.057 291 G HN 0.546 nan 8.290 nan 0.000 0.532 292 G N -1.061 107.777 108.800 0.064 0.000 2.380 292 G HA2 0.517 4.476 3.960 -0.002 0.000 0.262 292 G HA3 0.517 4.476 3.960 -0.002 0.000 0.262 292 G C 0.551 175.482 174.900 0.051 0.000 1.243 292 G CA 0.404 45.535 45.100 0.052 0.000 0.865 292 G HN 1.054 nan 8.290 nan 0.000 0.513 293 A N 3.065 125.905 122.820 0.034 0.000 3.110 293 A HA 0.421 4.740 4.320 -0.002 0.000 0.265 293 A C 1.379 178.978 177.584 0.025 0.000 1.962 293 A CA 0.469 52.519 52.037 0.021 0.000 1.493 293 A CB -1.140 17.867 19.000 0.012 0.000 0.941 293 A HN 1.037 nan 8.150 nan 0.000 0.610 294 T N -2.565 112.010 114.554 0.035 0.000 2.902 294 T HA 0.290 4.639 4.350 -0.002 0.000 0.280 294 T C 1.184 175.895 174.700 0.018 0.000 0.992 294 T CA -0.575 61.546 62.100 0.035 0.000 1.015 294 T CB 1.137 70.040 68.868 0.058 0.000 1.044 294 T HN 0.336 nan 8.240 nan 0.000 0.520 295 K N 0.337 120.745 120.400 0.014 0.000 2.074 295 K HA -0.188 4.131 4.320 -0.002 0.000 0.209 295 K C 1.815 178.391 176.600 -0.041 0.000 1.048 295 K CA 1.991 58.276 56.287 -0.002 0.000 0.926 295 K CB -0.256 32.244 32.500 -0.000 0.000 0.713 295 K HN 0.695 nan 8.250 nan 0.000 0.444 296 E N -0.170 120.004 120.200 -0.043 0.000 2.107 296 E HA -0.118 4.231 4.350 -0.002 0.000 0.191 296 E C 1.993 178.384 176.600 -0.348 0.000 0.982 296 E CA 0.996 57.309 56.400 -0.146 0.000 0.809 296 E CB -0.099 29.596 29.700 -0.008 0.000 0.756 296 E HN 0.232 nan 8.360 nan 0.000 0.459 297 R N 0.242 120.638 120.500 -0.174 0.000 2.119 297 R HA -0.039 4.300 4.340 -0.002 0.000 0.222 297 R C 1.793 177.983 176.300 -0.183 0.000 1.088 297 R CA 0.802 56.789 56.100 -0.189 0.000 0.984 297 R CB 0.051 30.404 30.300 0.088 0.000 0.884 297 R HN 0.072 nan 8.270 nan 0.000 0.447 298 V N 0.174 120.030 119.914 -0.097 0.000 2.358 298 V HA -0.186 3.933 4.120 -0.002 0.000 0.246 298 V C 2.083 178.191 176.094 0.023 0.000 1.047 298 V CA 2.185 64.455 62.300 -0.050 0.000 1.035 298 V CB -0.694 31.148 31.823 0.032 0.000 0.658 298 V HN 0.390 nan 8.190 nan 0.000 0.452 299 T N -0.367 114.185 114.554 -0.002 0.000 2.652 299 T HA -0.211 4.138 4.350 -0.002 0.000 0.267 299 T C 1.943 176.598 174.700 -0.075 0.000 1.039 299 T CA 1.666 63.776 62.100 0.015 0.000 1.153 299 T CB -0.318 68.496 68.868 -0.090 0.000 0.863 299 T HN 0.392 nan 8.240 nan 0.000 0.428 300 E N 1.171 121.193 120.200 -0.296 0.000 2.086 300 E HA -0.147 4.202 4.350 -0.002 0.000 0.200 300 E C 2.511 178.950 176.600 -0.269 0.000 1.012 300 E CA 1.513 57.667 56.400 -0.410 0.000 0.812 300 E CB -0.717 28.494 29.700 -0.815 0.000 0.743 300 E HN 0.527 nan 8.360 nan 0.000 0.453 301 A N 0.082 122.754 122.820 -0.246 0.000 1.902 301 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 301 A C 2.138 179.559 177.584 -0.273 0.000 1.181 301 A CA 1.177 53.063 52.037 -0.251 0.000 0.623 301 A CB -0.763 18.072 19.000 -0.276 0.000 0.818 301 A HN 0.176 nan 8.150 nan 0.000 0.443 302 F N 0.243 120.114 119.950 -0.132 0.000 2.102 302 F HA -0.124 4.402 4.527 -0.002 0.000 0.298 302 F C 2.221 177.952 175.800 -0.115 0.000 1.105 302 F CA 1.965 59.902 58.000 -0.104 0.000 1.239 302 F CB -0.360 38.585 39.000 -0.093 0.000 0.991 302 F HN 0.113 nan 8.300 nan 0.000 0.474 303 K N -0.210 120.215 120.400 0.042 0.000 2.281 303 K HA -0.137 4.182 4.320 -0.002 0.000 0.203 303 K C 1.848 178.402 176.600 -0.077 0.000 1.046 303 K CA 1.194 57.466 56.287 -0.025 0.000 0.938 303 K CB -0.163 32.296 32.500 -0.068 0.000 0.737 303 K HN 0.323 nan 8.250 nan 0.000 0.458 304 I N -0.465 120.012 120.570 -0.155 0.000 2.810 304 I HA -0.100 4.069 4.170 -0.002 0.000 0.262 304 I C 1.880 177.844 176.117 -0.255 0.000 1.131 304 I CA 0.391 61.523 61.300 -0.281 0.000 1.453 304 I CB 0.029 37.740 38.000 -0.482 0.000 1.161 304 I HN 0.012 nan 8.210 nan 0.000 0.444 305 I N 1.029 121.494 120.570 -0.175 0.000 2.208 305 I HA -0.292 3.877 4.170 -0.002 0.000 0.245 305 I C 2.224 178.356 176.117 0.026 0.000 1.097 305 I CA 1.615 62.900 61.300 -0.025 0.000 1.363 305 I CB -0.155 37.829 38.000 -0.027 0.000 1.051 305 I HN 0.192 nan 8.210 nan 0.000 0.413 306 L N 0.336 121.578 121.223 0.031 0.000 2.551 306 L HA -0.091 4.248 4.340 -0.002 0.000 0.228 306 L C 2.550 179.435 176.870 0.026 0.000 1.153 306 L CA 0.791 55.662 54.840 0.052 0.000 0.851 306 L CB -0.561 41.547 42.059 0.081 0.000 0.959 306 L HN 0.360 nan 8.230 nan 0.000 0.451 307 S N -1.366 114.333 115.700 -0.002 0.000 2.500 307 S HA -0.155 4.314 4.470 -0.002 0.000 0.239 307 S C 0.757 175.374 174.600 0.029 0.000 0.989 307 S CA 0.472 58.672 58.200 -0.001 0.000 0.951 307 S CB -0.372 62.808 63.200 -0.033 0.000 0.759 307 S HN 0.404 nan 8.310 nan 0.000 0.523 308 D N 1.169 121.598 120.400 0.050 0.000 2.232 308 D HA 0.228 4.867 4.640 -0.002 0.000 0.242 308 D C 0.002 176.331 176.300 0.047 0.000 1.093 308 D CA -0.635 53.401 54.000 0.060 0.000 0.845 308 D CB 1.268 42.120 40.800 0.086 0.000 1.124 308 D HN -0.012 nan 8.370 nan 0.000 0.467 309 D N 2.893 123.316 120.400 0.039 0.000 2.371 309 D HA -0.080 4.559 4.640 -0.002 0.000 0.221 309 D C 0.804 177.124 176.300 0.032 0.000 0.986 309 D CA 0.548 54.567 54.000 0.031 0.000 0.899 309 D CB 0.438 41.253 40.800 0.025 0.000 0.902 309 D HN 0.455 nan 8.370 nan 0.000 0.530 310 K N 0.517 120.939 120.400 0.038 0.000 2.374 310 K HA 0.142 4.461 4.320 -0.002 0.000 0.196 310 K C 0.504 177.127 176.600 0.038 0.000 1.023 310 K CA -0.119 56.189 56.287 0.035 0.000 1.103 310 K CB 1.235 33.755 32.500 0.034 0.000 0.848 310 K HN -0.001 nan 8.250 nan 0.000 0.528 311 V N 2.431 122.372 119.914 0.044 0.000 2.686 311 V HA 0.084 4.203 4.120 -0.002 0.000 0.295 311 V C 1.047 177.166 176.094 0.042 0.000 1.055 311 V CA 0.184 62.513 62.300 0.048 0.000 1.050 311 V CB 1.201 33.060 31.823 0.060 0.000 0.984 311 V HN 0.180 nan 8.190 nan 0.000 0.482 312 K N 2.620 123.045 120.400 0.041 0.000 2.553 312 K HA 0.597 4.915 4.320 -0.002 0.000 0.205 312 K C -0.252 176.371 176.600 0.038 0.000 1.168 312 K CA 0.276 56.585 56.287 0.035 0.000 1.043 312 K CB 1.624 34.143 32.500 0.030 0.000 0.967 312 K HN 0.745 nan 8.250 nan 0.000 0.585 313 A N 0.198 123.047 122.820 0.048 0.000 2.550 313 A HA 0.538 4.857 4.320 -0.002 0.000 0.295 313 A C -1.722 175.901 177.584 0.064 0.000 1.001 313 A CA -0.575 51.493 52.037 0.053 0.000 0.660 313 A CB 1.248 20.274 19.000 0.043 0.000 1.308 313 A HN -0.117 nan 8.150 nan 0.000 0.426 314 V N 1.388 121.350 119.914 0.080 0.000 2.623 314 V HA 0.571 4.690 4.120 -0.002 0.000 0.304 314 V C -1.099 175.031 176.094 0.061 0.000 1.054 314 V CA -0.471 61.877 62.300 0.079 0.000 0.882 314 V CB 1.583 33.499 31.823 0.155 0.000 1.002 314 V HN 1.108 nan 8.190 nan 0.000 0.424 315 L N 7.290 128.526 121.223 0.022 0.000 2.265 315 L HA 0.668 5.007 4.340 -0.002 0.000 0.289 315 L C -0.455 176.406 176.870 -0.015 0.000 1.033 315 L CA -0.006 54.842 54.840 0.013 0.000 0.814 315 L CB 1.385 43.448 42.059 0.006 0.000 1.203 315 L HN 0.429 nan 8.230 nan 0.000 0.423 316 V N 5.348 125.261 119.914 -0.002 0.000 2.394 316 V HA 0.482 4.601 4.120 -0.002 0.000 0.282 316 V C -0.168 175.920 176.094 -0.011 0.000 1.031 316 V CA -0.574 61.709 62.300 -0.029 0.000 0.881 316 V CB 1.267 33.089 31.823 -0.002 0.000 0.982 316 V HN 0.841 nan 8.190 nan 0.000 0.451 317 N N 5.467 124.157 118.700 -0.017 0.000 2.617 317 N HA 0.383 5.122 4.740 -0.002 0.000 0.263 317 N C -1.277 174.251 175.510 0.030 0.000 1.074 317 N CA -0.415 52.643 53.050 0.013 0.000 0.841 317 N CB 0.773 39.273 38.487 0.022 0.000 1.221 317 N HN 0.471 nan 8.380 nan 0.000 0.529 318 I N 2.837 123.429 120.570 0.037 0.000 2.354 318 I HA 0.437 4.606 4.170 -0.002 0.000 0.292 318 I C -0.724 175.463 176.117 0.117 0.000 0.989 318 I CA -0.743 60.593 61.300 0.059 0.000 1.188 318 I CB 0.790 38.805 38.000 0.026 0.000 1.342 318 I HN 0.359 nan 8.210 nan 0.000 0.457 319 F N 4.989 124.931 119.950 -0.014 0.000 2.518 319 F HA 0.682 5.208 4.527 -0.002 0.000 0.323 319 F C 0.647 176.444 175.800 -0.005 0.000 1.129 319 F CA 0.025 58.020 58.000 -0.007 0.000 0.920 319 F CB 1.378 40.374 39.000 -0.007 0.000 1.160 319 F HN 0.794 nan 8.300 nan 0.000 0.440 320 G N 3.392 112.421 108.800 0.381 0.000 2.556 320 G HA2 0.312 4.271 3.960 -0.002 0.000 0.283 320 G HA3 0.312 4.271 3.960 -0.002 0.000 0.283 320 G C 0.472 175.452 174.900 0.135 0.000 1.177 320 G CA 0.283 45.542 45.100 0.266 0.000 0.978 320 G HN 2.488 nan 8.290 nan 0.000 0.554 321 G N -2.206 106.658 108.800 0.106 0.000 2.712 321 G HA2 0.210 4.169 3.960 -0.002 0.000 0.683 321 G HA3 0.210 4.169 3.960 -0.002 0.000 0.683 321 G C 0.459 175.388 174.900 0.048 0.000 1.320 321 G CA 0.253 45.392 45.100 0.065 0.000 0.847 321 G HN 1.969 nan 8.290 nan 0.000 0.553 322 I N 0.080 120.672 120.570 0.038 0.000 3.555 322 I HA 0.307 4.476 4.170 -0.002 0.000 0.304 322 I C 0.610 176.744 176.117 0.028 0.000 1.246 322 I CA 0.459 61.778 61.300 0.031 0.000 1.220 322 I CB -0.420 37.597 38.000 0.028 0.000 1.001 322 I HN 0.457 nan 8.210 nan 0.000 0.513 323 V N 0.159 120.091 119.914 0.029 0.000 2.962 323 V HA 0.411 4.530 4.120 -0.002 0.000 0.313 323 V C 0.215 176.320 176.094 0.018 0.000 1.099 323 V CA -1.029 61.285 62.300 0.023 0.000 0.971 323 V CB 2.052 33.889 31.823 0.023 0.000 1.028 323 V HN 0.002 nan 8.190 nan 0.000 0.430 324 R N 0.581 121.088 120.500 0.012 0.000 2.438 324 R HA 0.241 4.580 4.340 -0.002 0.000 0.287 324 R C 0.903 177.203 176.300 0.000 0.000 1.077 324 R CA -0.265 55.838 56.100 0.005 0.000 1.034 324 R CB 0.725 31.028 30.300 0.004 0.000 0.993 324 R HN 0.948 nan 8.270 nan 0.000 0.459 325 C N 2.105 121.399 119.300 -0.009 0.000 2.401 325 C HA -0.172 4.287 4.460 -0.002 0.000 0.276 325 C C 2.172 177.156 174.990 -0.009 0.000 1.233 325 C CA 1.259 60.268 59.018 -0.015 0.000 1.753 325 C CB -0.787 26.933 27.740 -0.034 0.000 2.029 325 C HN 0.921 nan 8.230 nan 0.000 0.478 326 D N 1.051 121.447 120.400 -0.008 0.000 2.104 326 D HA -0.172 4.466 4.640 -0.002 0.000 0.194 326 D C 1.875 178.175 176.300 -0.000 0.000 0.994 326 D CA 1.233 55.230 54.000 -0.005 0.000 0.830 326 D CB -1.027 39.770 40.800 -0.005 0.000 0.959 326 D HN 0.454 nan 8.370 nan 0.000 0.452 327 L N -0.061 121.164 121.223 0.003 0.000 2.131 327 L HA -0.085 4.254 4.340 -0.002 0.000 0.210 327 L C 2.689 179.565 176.870 0.010 0.000 1.092 327 L CA 0.737 55.581 54.840 0.006 0.000 0.759 327 L CB -0.180 41.885 42.059 0.009 0.000 0.903 327 L HN 0.037 nan 8.230 nan 0.000 0.435 328 I N -1.049 119.526 120.570 0.010 0.000 2.500 328 I HA -0.169 4.000 4.170 -0.002 0.000 0.252 328 I C 2.638 178.766 176.117 0.019 0.000 1.142 328 I CA 0.827 62.136 61.300 0.015 0.000 1.451 328 I CB -0.396 37.612 38.000 0.012 0.000 1.093 328 I HN 0.184 nan 8.210 nan 0.000 0.430 329 A N 0.715 123.542 122.820 0.011 0.000 1.897 329 A HA -0.200 4.119 4.320 -0.002 0.000 0.215 329 A C 1.876 179.465 177.584 0.008 0.000 1.181 329 A CA 1.699 53.742 52.037 0.011 0.000 0.620 329 A CB -0.514 18.487 19.000 0.002 0.000 0.821 329 A HN 0.270 nan 8.150 nan 0.000 0.443 330 D N -0.129 120.274 120.400 0.004 0.000 2.190 330 D HA -0.094 4.545 4.640 -0.002 0.000 0.200 330 D C 1.979 178.280 176.300 0.001 0.000 0.992 330 D CA 1.509 55.508 54.000 -0.000 0.000 0.854 330 D CB -0.480 40.320 40.800 -0.000 0.000 0.936 330 D HN 0.444 nan 8.370 nan 0.000 0.462 331 G N 0.059 108.867 108.800 0.012 0.000 2.396 331 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.214 331 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.214 331 G C 1.758 176.678 174.900 0.034 0.000 1.166 331 G CA 0.070 45.181 45.100 0.019 0.000 0.793 331 G HN 0.253 nan 8.290 nan 0.000 0.533 332 I N 0.713 121.315 120.570 0.053 0.000 2.226 332 I HA -0.121 4.048 4.170 -0.002 0.000 0.245 332 I C 2.609 178.715 176.117 -0.018 0.000 1.100 332 I CA 0.708 62.062 61.300 0.090 0.000 1.374 332 I CB -0.114 37.956 38.000 0.116 0.000 1.057 332 I HN 0.161 nan 8.210 nan 0.000 0.413 333 I N 0.403 120.957 120.570 -0.025 0.000 2.142 333 I HA -0.233 3.936 4.170 -0.002 0.000 0.240 333 I C 2.686 178.756 176.117 -0.079 0.000 1.078 333 I CA 1.778 63.044 61.300 -0.055 0.000 1.343 333 I CB -1.126 36.853 38.000 -0.035 0.000 1.046 333 I HN 0.261 nan 8.210 nan 0.000 0.405 334 G N 0.438 109.204 108.800 -0.056 0.000 2.418 334 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 334 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 334 G C 1.886 176.734 174.900 -0.086 0.000 1.158 334 G CA 0.858 45.923 45.100 -0.059 0.000 0.771 334 G HN 0.497 nan 8.290 nan 0.000 0.545 335 A N 0.185 122.955 122.820 -0.083 0.000 1.865 335 A HA -0.013 4.306 4.320 -0.002 0.000 0.217 335 A C 2.612 180.015 177.584 -0.303 0.000 1.191 335 A CA 2.041 54.010 52.037 -0.114 0.000 0.623 335 A CB -0.819 18.207 19.000 0.043 0.000 0.826 335 A HN 0.279 nan 8.150 nan 0.000 0.444 336 V N -0.460 119.209 119.914 -0.408 0.000 2.427 336 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 336 V C 2.975 178.912 176.094 -0.261 0.000 1.051 336 V CA 1.884 63.900 62.300 -0.473 0.000 1.048 336 V CB -0.943 30.642 31.823 -0.397 0.000 0.666 336 V HN 0.630 nan 8.190 nan 0.000 0.456 337 A N -0.863 121.852 122.820 -0.175 0.000 2.014 337 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 337 A C 2.283 179.807 177.584 -0.100 0.000 1.163 337 A CA 1.605 53.572 52.037 -0.117 0.000 0.652 337 A CB -0.264 18.685 19.000 -0.085 0.000 0.808 337 A HN 0.615 nan 8.150 nan 0.000 0.449 338 E N -0.379 119.759 120.200 -0.104 0.000 2.102 338 E HA -0.034 4.315 4.350 -0.002 0.000 0.190 338 E C 1.641 178.191 176.600 -0.084 0.000 0.971 338 E CA 0.904 57.257 56.400 -0.079 0.000 0.821 338 E CB 0.089 29.748 29.700 -0.067 0.000 0.777 338 E HN 0.247 nan 8.360 nan 0.000 0.460 339 V N 0.584 120.430 119.914 -0.114 0.000 2.626 339 V HA -0.063 4.056 4.120 -0.002 0.000 0.252 339 V C 1.428 177.466 176.094 -0.094 0.000 1.067 339 V CA 1.396 63.637 62.300 -0.098 0.000 1.081 339 V CB -0.310 31.449 31.823 -0.106 0.000 0.686 339 V HN 0.629 nan 8.190 nan 0.000 0.468 340 G N 0.241 108.971 108.800 -0.117 0.000 2.212 340 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.255 340 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.255 340 G C 0.089 174.928 174.900 -0.101 0.000 1.062 340 G CA 0.095 45.138 45.100 -0.094 0.000 0.815 340 G HN 0.405 nan 8.290 nan 0.000 0.497 341 V N 0.797 120.616 119.914 -0.160 0.000 2.479 341 V HA -0.057 4.062 4.120 -0.002 0.000 0.284 341 V C 1.757 177.797 176.094 -0.089 0.000 0.981 341 V CA 0.895 63.107 62.300 -0.146 0.000 1.139 341 V CB 0.449 32.102 31.823 -0.284 0.000 0.947 341 V HN 0.497 nan 8.190 nan 0.000 0.468 342 N N 2.956 121.628 118.700 -0.046 0.000 2.300 342 N HA -0.044 4.695 4.740 -0.002 0.000 0.179 342 N C 0.597 176.097 175.510 -0.016 0.000 1.016 342 N CA 0.902 53.935 53.050 -0.028 0.000 0.876 342 N CB 0.063 38.540 38.487 -0.017 0.000 0.979 342 N HN 0.699 nan 8.380 nan 0.000 0.432 343 V N -0.946 118.966 119.914 -0.003 0.000 3.170 343 V HA 0.525 4.644 4.120 -0.002 0.000 0.309 343 V C -2.331 173.769 176.094 0.010 0.000 1.071 343 V CA -2.067 60.239 62.300 0.011 0.000 1.063 343 V CB 0.522 32.364 31.823 0.032 0.000 1.123 343 V HN -0.097 nan 8.190 nan 0.000 0.464 344 P HA 0.342 nan 4.420 nan 0.000 0.271 344 P C -0.858 176.468 177.300 0.043 0.000 1.216 344 P CA -0.049 63.063 63.100 0.021 0.000 0.776 344 P CB 0.890 32.604 31.700 0.023 0.000 0.881 345 V N 4.053 123.994 119.914 0.044 0.000 2.443 345 V HA 0.182 4.301 4.120 -0.002 0.000 0.293 345 V C -0.049 176.085 176.094 0.066 0.000 1.021 345 V CA -0.673 61.678 62.300 0.085 0.000 0.848 345 V CB 2.073 33.958 31.823 0.103 0.000 0.998 345 V HN 0.210 nan 8.190 nan 0.000 0.424 346 V N 6.528 126.481 119.914 0.065 0.000 2.333 346 V HA 0.417 4.536 4.120 -0.002 0.000 0.274 346 V C 0.219 176.340 176.094 0.045 0.000 1.028 346 V CA -0.340 61.988 62.300 0.046 0.000 0.851 346 V CB 1.352 33.197 31.823 0.038 0.000 1.000 346 V HN 0.611 nan 8.190 nan 0.000 0.456 347 V N 4.994 124.932 119.914 0.039 0.000 3.109 347 V HA 0.741 4.860 4.120 -0.002 0.000 0.317 347 V C 0.195 176.299 176.094 0.017 0.000 1.074 347 V CA -0.894 61.426 62.300 0.032 0.000 1.033 347 V CB 1.866 33.711 31.823 0.037 0.000 1.111 347 V HN 0.818 nan 8.190 nan 0.000 0.458 348 R N 1.976 122.481 120.500 0.007 0.000 2.867 348 R HA 0.379 4.718 4.340 -0.002 0.000 0.288 348 R C -2.367 173.919 176.300 -0.023 0.000 1.360 348 R CA -0.282 55.815 56.100 -0.005 0.000 1.042 348 R CB 0.735 31.039 30.300 0.006 0.000 1.287 348 R HN 0.746 nan 8.270 nan 0.000 0.404 349 L N 2.928 124.124 121.223 -0.046 0.000 2.307 349 L HA 0.544 4.883 4.340 -0.002 0.000 0.284 349 L C 0.259 177.038 176.870 -0.152 0.000 1.023 349 L CA -0.856 53.939 54.840 -0.075 0.000 0.810 349 L CB 1.904 43.930 42.059 -0.055 0.000 1.231 349 L HN 0.360 nan 8.230 nan 0.000 0.423 350 E N 1.442 121.486 120.200 -0.259 0.000 2.227 350 E HA 0.782 5.131 4.350 -0.002 0.000 0.268 350 E C 0.120 176.476 176.600 -0.406 0.000 0.907 350 E CA 0.044 56.137 56.400 -0.512 0.000 0.786 350 E CB 2.260 31.238 29.700 -1.202 0.000 1.191 350 E HN 0.746 nan 8.360 nan 0.000 0.411 351 G N 2.800 111.399 108.800 -0.335 0.000 2.428 351 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.202 351 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.202 351 G C -0.806 174.042 174.900 -0.086 0.000 1.247 351 G CA -0.906 44.094 45.100 -0.165 0.000 1.020 351 G HN 0.451 nan 8.290 nan 0.000 0.529 352 N N 2.576 121.250 118.700 -0.043 0.000 2.416 352 N HA 0.304 5.042 4.740 -0.002 0.000 0.265 352 N C 0.747 176.241 175.510 -0.026 0.000 1.195 352 N CA 0.673 53.707 53.050 -0.026 0.000 0.943 352 N CB 0.128 38.610 38.487 -0.008 0.000 1.115 352 N HN 0.658 nan 8.380 nan 0.000 0.481 353 N N 0.178 118.861 118.700 -0.028 0.000 2.921 353 N HA -0.167 4.572 4.740 -0.002 0.000 0.248 353 N C 0.254 175.745 175.510 -0.031 0.000 1.118 353 N CA 0.698 53.734 53.050 -0.024 0.000 0.740 353 N CB -1.037 37.441 38.487 -0.016 0.000 1.091 353 N HN 0.619 nan 8.380 nan 0.000 0.553 354 A N -0.076 122.716 122.820 -0.046 0.000 2.119 354 A HA -0.077 4.242 4.320 -0.002 0.000 0.217 354 A C 1.958 179.517 177.584 -0.041 0.000 1.153 354 A CA 0.960 52.964 52.037 -0.056 0.000 0.692 354 A CB 0.084 19.030 19.000 -0.090 0.000 0.799 354 A HN 0.229 nan 8.150 nan 0.000 0.458 355 E N -0.627 119.553 120.200 -0.033 0.000 2.299 355 E HA -0.026 4.323 4.350 -0.002 0.000 0.193 355 E C 1.697 178.286 176.600 -0.019 0.000 0.998 355 E CA 0.193 56.578 56.400 -0.025 0.000 0.851 355 E CB -0.081 29.607 29.700 -0.021 0.000 0.795 355 E HN 0.444 nan 8.360 nan 0.000 0.492 356 L N 0.276 121.489 121.223 -0.018 0.000 2.049 356 L HA 0.046 4.385 4.340 -0.002 0.000 0.203 356 L C 2.208 179.070 176.870 -0.013 0.000 1.074 356 L CA 1.867 56.699 54.840 -0.014 0.000 0.749 356 L CB -1.454 40.597 42.059 -0.012 0.000 0.907 356 L HN 0.114 nan 8.230 nan 0.000 0.439 357 G N -0.668 108.123 108.800 -0.015 0.000 2.469 357 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.219 357 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.219 357 G C 1.589 176.483 174.900 -0.011 0.000 1.150 357 G CA 1.108 46.200 45.100 -0.012 0.000 0.763 357 G HN 0.558 nan 8.290 nan 0.000 0.561 358 A N 0.038 122.850 122.820 -0.014 0.000 1.970 358 A HA 0.171 4.490 4.320 -0.002 0.000 0.216 358 A C 2.191 179.769 177.584 -0.009 0.000 1.170 358 A CA 1.901 53.931 52.037 -0.011 0.000 0.645 358 A CB -0.258 18.734 19.000 -0.014 0.000 0.816 358 A HN 0.394 nan 8.150 nan 0.000 0.447 359 K N -0.114 120.280 120.400 -0.010 0.000 2.007 359 K HA -0.148 4.171 4.320 -0.002 0.000 0.206 359 K C 2.105 178.700 176.600 -0.008 0.000 1.047 359 K CA 1.553 57.834 56.287 -0.009 0.000 0.937 359 K CB -0.116 32.378 32.500 -0.009 0.000 0.718 359 K HN 0.203 nan 8.250 nan 0.000 0.438 360 K N 1.174 121.569 120.400 -0.009 0.000 2.218 360 K HA -0.125 4.194 4.320 -0.002 0.000 0.205 360 K C 1.676 178.271 176.600 -0.009 0.000 1.046 360 K CA 1.402 57.684 56.287 -0.008 0.000 0.933 360 K CB -0.196 32.300 32.500 -0.008 0.000 0.728 360 K HN 0.229 nan 8.250 nan 0.000 0.454 361 L N -0.881 120.338 121.223 -0.007 0.000 2.209 361 L HA 0.099 4.438 4.340 -0.002 0.000 0.207 361 L C 2.355 179.220 176.870 -0.008 0.000 1.094 361 L CA 0.772 55.609 54.840 -0.006 0.000 0.790 361 L CB -0.401 41.658 42.059 -0.001 0.000 0.932 361 L HN 0.232 nan 8.230 nan 0.000 0.447 362 A N -0.162 122.654 122.820 -0.007 0.000 1.897 362 A HA -0.165 4.154 4.320 -0.002 0.000 0.215 362 A C 1.799 179.378 177.584 -0.009 0.000 1.181 362 A CA 1.511 53.544 52.037 -0.007 0.000 0.620 362 A CB -0.336 18.660 19.000 -0.006 0.000 0.821 362 A HN 0.299 nan 8.150 nan 0.000 0.443 363 D N -0.068 120.326 120.400 -0.010 0.000 2.312 363 D HA -0.094 4.545 4.640 -0.002 0.000 0.211 363 D C 2.155 178.447 176.300 -0.013 0.000 0.964 363 D CA 1.202 55.195 54.000 -0.011 0.000 0.877 363 D CB -0.308 40.487 40.800 -0.010 0.000 0.924 363 D HN 0.493 nan 8.370 nan 0.000 0.515 364 S N 0.104 115.795 115.700 -0.015 0.000 2.400 364 S HA -0.230 4.239 4.470 -0.002 0.000 0.234 364 S C 1.948 176.534 174.600 -0.023 0.000 1.049 364 S CA 2.615 60.803 58.200 -0.020 0.000 1.039 364 S CB -0.310 62.876 63.200 -0.024 0.000 0.856 364 S HN 0.434 nan 8.310 nan 0.000 0.465 365 G N 0.467 109.255 108.800 -0.021 0.000 2.336 365 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.233 365 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.233 365 G C 0.211 175.095 174.900 -0.026 0.000 1.053 365 G CA 0.329 45.417 45.100 -0.021 0.000 0.625 365 G HN 0.646 nan 8.290 nan 0.000 0.511 366 L N 0.184 121.387 121.223 -0.033 0.000 2.482 366 L HA 0.393 4.732 4.340 -0.002 0.000 0.242 366 L C 1.187 178.037 176.870 -0.034 0.000 1.210 366 L CA -0.417 54.398 54.840 -0.042 0.000 0.819 366 L CB 0.114 42.136 42.059 -0.061 0.000 1.203 366 L HN 0.091 nan 8.230 nan 0.000 0.495 367 N N 0.924 119.602 118.700 -0.036 0.000 2.843 367 N HA 0.233 4.972 4.740 -0.002 0.000 0.284 367 N C -0.589 174.911 175.510 -0.016 0.000 1.274 367 N CA 0.021 53.057 53.050 -0.023 0.000 1.045 367 N CB -0.590 37.885 38.487 -0.020 0.000 1.370 367 N HN 0.354 nan 8.380 nan 0.000 0.525 368 I N 1.272 121.832 120.570 -0.016 0.000 2.315 368 I HA 0.214 4.383 4.170 -0.002 0.000 0.291 368 I C -0.285 175.835 176.117 0.004 0.000 1.006 368 I CA -0.813 60.486 61.300 -0.002 0.000 1.265 368 I CB 0.898 38.893 38.000 -0.008 0.000 1.387 368 I HN -0.071 nan 8.210 nan 0.000 0.475 369 I N 6.655 127.233 120.570 0.013 0.000 2.306 369 I HA 0.290 4.459 4.170 -0.002 0.000 0.288 369 I C 0.645 176.771 176.117 0.015 0.000 1.036 369 I CA -0.183 61.124 61.300 0.012 0.000 1.221 369 I CB 1.204 39.214 38.000 0.016 0.000 1.385 369 I HN 0.541 nan 8.210 nan 0.000 0.472 370 A N 5.584 128.410 122.820 0.009 0.000 2.395 370 A HA 0.715 5.034 4.320 -0.002 0.000 0.286 370 A C 0.631 178.220 177.584 0.007 0.000 1.193 370 A CA -0.284 51.757 52.037 0.007 0.000 0.852 370 A CB -0.325 18.675 19.000 0.001 0.000 1.118 370 A HN 0.785 nan 8.150 nan 0.000 0.524 371 A N 3.302 126.128 122.820 0.010 0.000 2.322 371 A HA 0.564 4.883 4.320 -0.002 0.000 0.269 371 A C 0.248 177.834 177.584 0.005 0.000 1.094 371 A CA -0.497 51.548 52.037 0.012 0.000 0.807 371 A CB 0.274 19.287 19.000 0.020 0.000 1.047 371 A HN 0.734 nan 8.150 nan 0.000 0.487 372 K N 1.435 121.839 120.400 0.007 0.000 2.250 372 K HA 0.494 4.813 4.320 -0.002 0.000 0.280 372 K C 0.637 177.240 176.600 0.006 0.000 1.098 372 K CA 0.967 57.255 56.287 0.000 0.000 0.916 372 K CB 0.650 33.151 32.500 0.002 0.000 1.209 372 K HN 1.415 nan 8.250 nan 0.000 0.461 373 G N 1.890 110.687 108.800 -0.004 0.000 2.953 373 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.421 373 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.421 373 G C 0.528 175.444 174.900 0.027 0.000 1.531 373 G CA -0.391 44.713 45.100 0.008 0.000 0.971 373 G HN 0.534 nan 8.290 nan 0.000 0.558 374 L N 0.303 121.549 121.223 0.039 0.000 1.978 374 L HA -0.083 4.256 4.340 -0.002 0.000 0.218 374 L C 3.219 180.115 176.870 0.043 0.000 1.075 374 L CA 3.471 58.335 54.840 0.040 0.000 0.767 374 L CB -0.735 41.352 42.059 0.046 0.000 0.890 374 L HN 0.855 nan 8.230 nan 0.000 0.434 375 T N -1.379 113.221 114.554 0.076 0.000 2.867 375 T HA -0.174 4.175 4.350 -0.002 0.000 0.268 375 T C 1.384 176.184 174.700 0.166 0.000 1.057 375 T CA 1.209 63.408 62.100 0.165 0.000 1.136 375 T CB -0.270 68.746 68.868 0.246 0.000 0.874 375 T HN 0.488 nan 8.240 nan 0.000 0.466 376 D N 1.536 121.993 120.400 0.095 0.000 2.095 376 D HA -0.093 4.545 4.640 -0.002 0.000 0.192 376 D C 2.324 178.666 176.300 0.071 0.000 0.990 376 D CA 1.708 55.751 54.000 0.071 0.000 0.836 376 D CB -0.574 40.252 40.800 0.043 0.000 0.979 376 D HN 0.279 nan 8.370 nan 0.000 0.447 377 A N 0.555 123.405 122.820 0.051 0.000 1.940 377 A HA -0.180 4.139 4.320 -0.002 0.000 0.221 377 A C 2.417 180.031 177.584 0.049 0.000 1.190 377 A CA 3.284 55.346 52.037 0.040 0.000 0.647 377 A CB -1.305 17.712 19.000 0.027 0.000 0.821 377 A HN 0.420 nan 8.150 nan 0.000 0.457 378 A N -1.517 121.338 122.820 0.058 0.000 1.898 378 A HA -0.177 4.142 4.320 -0.002 0.000 0.216 378 A C 2.141 179.817 177.584 0.153 0.000 1.181 378 A CA 1.782 53.851 52.037 0.054 0.000 0.620 378 A CB -0.526 18.429 19.000 -0.074 0.000 0.819 378 A HN 0.618 nan 8.150 nan 0.000 0.442 379 Q N -0.783 119.154 119.800 0.228 0.000 2.084 379 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 379 Q C 2.419 178.471 176.000 0.087 0.000 0.978 379 Q CA 1.587 57.491 55.803 0.169 0.000 0.844 379 Q CB -0.110 28.684 28.738 0.094 0.000 0.898 379 Q HN 0.679 nan 8.270 nan 0.000 0.426 380 Q N -0.439 119.403 119.800 0.070 0.000 2.030 380 Q HA -0.169 4.170 4.340 -0.002 0.000 0.204 380 Q C 2.308 178.334 176.000 0.043 0.000 0.986 380 Q CA 2.103 57.934 55.803 0.047 0.000 0.843 380 Q CB -0.379 28.383 28.738 0.039 0.000 0.904 380 Q HN 0.451 nan 8.270 nan 0.000 0.420 381 V N -1.533 118.409 119.914 0.046 0.000 2.343 381 V HA -0.181 3.938 4.120 -0.002 0.000 0.247 381 V C 2.464 178.583 176.094 0.042 0.000 1.051 381 V CA 1.496 63.821 62.300 0.041 0.000 1.036 381 V CB -1.334 30.511 31.823 0.038 0.000 0.654 381 V HN 0.030 nan 8.190 nan 0.000 0.451 382 V N 1.383 121.328 119.914 0.051 0.000 2.231 382 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 382 V C 3.099 179.217 176.094 0.040 0.000 1.054 382 V CA 2.720 65.051 62.300 0.052 0.000 1.015 382 V CB -1.613 30.254 31.823 0.074 0.000 0.638 382 V HN 0.656 nan 8.190 nan 0.000 0.444 383 A N 0.263 123.106 122.820 0.038 0.000 1.841 383 A HA -0.182 4.137 4.320 -0.002 0.000 0.216 383 A C 2.432 180.031 177.584 0.024 0.000 1.199 383 A CA 2.497 54.550 52.037 0.027 0.000 0.621 383 A CB -1.286 17.728 19.000 0.023 0.000 0.835 383 A HN 0.792 nan 8.150 nan 0.000 0.445 384 A N -1.245 121.590 122.820 0.026 0.000 2.225 384 A HA 0.096 4.415 4.320 -0.002 0.000 0.222 384 A C 1.056 178.654 177.584 0.023 0.000 1.170 384 A CA 1.774 53.825 52.037 0.023 0.000 0.672 384 A CB -1.015 18.001 19.000 0.026 0.000 0.802 384 A HN 0.493 nan 8.150 nan 0.000 0.481 385 V N 0.000 119.929 119.914 0.025 0.000 2.409 385 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 385 V CA 0.000 62.315 62.300 0.024 0.000 1.235 385 V CB 0.000 31.840 31.823 0.028 0.000 1.184 385 V HN 0.000 nan 8.190 nan 0.000 0.556