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 1scu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNLHEYQAKQ LFARYGLPAP VGYACTTPRE AEEAASKIGA GPWVVKCQVH DATA SEQUENCE AGGRGKAGGV KVVNSKEDIR AFAENWLGKR LVTYQTDANG QPVNQILVEA DATA SEQUENCE ATDIAKELYL GAVVDRSSRR VVFMASTEGG VEIEKVAEET PHLIHKVALD DATA SEQUENCE PLTGPMPYQG RELAFKLGLE GKLVQQFTKI FMGLATIFLE RDLALIEINP DATA SEQUENCE LVITKQGDLI CLDGKLGADG NALFRQPDLR EMRDQSQEDP REAQAAQWEL DATA SEQUENCE NYVALDGNIG CMVNGAGLAM GTMDIVKLHG GEPANFLDVG GGATKERVTE DATA SEQUENCE AFKIILSDDK VKAVLVNIFG GIVRCDLIAD GIIGAVAEVG VNVPVVVRLE DATA SEQUENCE GNNAELGAKK LADSGLNIIA AKGLTDAAQQ VVAAVEGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.179 176.300 -0.201 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.117 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.098 0.000 1.302 2 N N 2.884 121.407 118.700 -0.295 0.000 2.495 2 N HA 0.793 5.533 4.740 0.000 0.000 0.280 2 N C -1.210 173.923 175.510 -0.627 0.000 1.168 2 N CA -0.657 52.078 53.050 -0.525 0.000 0.978 2 N CB 1.159 39.163 38.487 -0.805 0.000 1.191 2 N HN 0.414 nan 8.380 nan 0.000 0.497 3 L N -0.365 120.522 121.223 -0.561 0.000 2.298 3 L HA 0.511 4.851 4.340 0.000 0.000 0.268 3 L C -0.224 176.370 176.870 -0.461 0.000 1.010 3 L CA -0.976 53.611 54.840 -0.423 0.000 0.812 3 L CB 0.803 42.681 42.059 -0.301 0.000 1.331 3 L HN 0.470 nan 8.230 nan 0.000 0.450 4 H N -0.671 118.256 119.070 -0.238 0.000 2.505 4 H HA 0.062 4.618 4.556 0.000 0.000 0.351 4 H C 0.503 175.668 175.328 -0.271 0.000 1.151 4 H CA -0.066 55.865 56.048 -0.195 0.000 1.339 4 H CB 1.819 31.409 29.762 -0.286 0.000 1.483 4 H HN 0.648 nan 8.280 nan 0.000 0.558 5 E N 1.816 122.066 120.200 0.083 0.000 2.086 5 E HA -0.326 4.024 4.350 0.000 0.000 0.200 5 E C 1.535 178.111 176.600 -0.040 0.000 1.012 5 E CA 1.952 58.356 56.400 0.007 0.000 0.812 5 E CB -0.104 29.656 29.700 0.099 0.000 0.743 5 E HN 0.784 nan 8.360 nan 0.000 0.453 6 Y N 0.472 120.773 120.300 0.002 0.000 2.256 6 Y HA -0.170 4.380 4.550 0.000 0.000 0.288 6 Y C 1.864 177.721 175.900 -0.072 0.000 1.155 6 Y CA 1.520 59.596 58.100 -0.040 0.000 1.203 6 Y CB -0.583 37.855 38.460 -0.036 0.000 0.980 6 Y HN 0.073 nan 8.280 nan 0.000 0.530 7 Q N 0.804 120.227 119.800 -0.628 0.000 2.187 7 Q HA 0.080 4.421 4.340 0.000 0.000 0.199 7 Q C 2.559 178.343 176.000 -0.360 0.000 0.957 7 Q CA 0.838 56.345 55.803 -0.493 0.000 0.857 7 Q CB -0.239 28.152 28.738 -0.578 0.000 0.929 7 Q HN 0.612 nan 8.270 nan 0.000 0.453 8 A N 2.475 125.043 122.820 -0.420 0.000 1.855 8 A HA -0.202 4.118 4.320 0.000 0.000 0.215 8 A C 2.017 179.036 177.584 -0.942 0.000 1.191 8 A CA 1.451 53.100 52.037 -0.647 0.000 0.613 8 A CB -0.312 18.334 19.000 -0.590 0.000 0.829 8 A HN 0.186 nan 8.150 nan 0.000 0.442 9 K N -0.559 119.498 120.400 -0.573 0.000 2.074 9 K HA -0.247 4.073 4.320 0.000 0.000 0.209 9 K C 2.330 178.824 176.600 -0.176 0.000 1.048 9 K CA 1.651 57.735 56.287 -0.338 0.000 0.926 9 K CB -0.236 32.233 32.500 -0.051 0.000 0.713 9 K HN 0.640 nan 8.250 nan 0.000 0.444 10 Q N 0.887 120.607 119.800 -0.133 0.000 2.181 10 Q HA -0.133 4.207 4.340 0.000 0.000 0.205 10 Q C 2.071 178.062 176.000 -0.015 0.000 0.980 10 Q CA 1.069 56.852 55.803 -0.033 0.000 0.862 10 Q CB 0.064 28.806 28.738 0.006 0.000 0.905 10 Q HN 0.365 nan 8.270 nan 0.000 0.429 11 L N -0.616 120.551 121.223 -0.094 0.000 2.095 11 L HA -0.106 4.234 4.340 0.000 0.000 0.204 11 L C 2.011 179.039 176.870 0.264 0.000 1.080 11 L CA 0.342 55.215 54.840 0.055 0.000 0.759 11 L CB -0.218 41.812 42.059 -0.047 0.000 0.914 11 L HN 0.228 nan 8.230 nan 0.000 0.439 12 F N 0.365 120.361 119.950 0.077 0.000 2.120 12 F HA -0.291 4.236 4.527 0.000 0.000 0.300 12 F C 2.610 178.473 175.800 0.105 0.000 1.095 12 F CA 1.041 59.080 58.000 0.065 0.000 1.249 12 F CB -1.453 37.552 39.000 0.008 0.000 0.995 12 F HN 0.097 nan 8.300 nan 0.000 0.480 13 A N 0.073 123.071 122.820 0.297 0.000 1.845 13 A HA -0.233 4.087 4.320 0.000 0.000 0.215 13 A C 2.303 179.968 177.584 0.135 0.000 1.195 13 A CA 1.840 53.977 52.037 0.167 0.000 0.616 13 A CB -0.889 18.171 19.000 0.099 0.000 0.832 13 A HN 0.244 nan 8.150 nan 0.000 0.443 14 R N -2.121 118.448 120.500 0.115 0.000 2.244 14 R HA -0.201 4.139 4.340 0.000 0.000 0.252 14 R C 1.462 177.730 176.300 -0.052 0.000 1.177 14 R CA 1.939 58.045 56.100 0.010 0.000 1.004 14 R CB -0.454 29.834 30.300 -0.019 0.000 0.873 14 R HN 0.736 nan 8.270 nan 0.000 0.469 15 Y N -2.514 117.820 120.300 0.057 0.000 2.481 15 Y HA 0.244 4.794 4.550 0.000 0.000 0.258 15 Y C 1.491 177.402 175.900 0.019 0.000 1.103 15 Y CA 0.671 58.793 58.100 0.037 0.000 1.287 15 Y CB 1.366 39.856 38.460 0.050 0.000 1.108 15 Y HN 0.183 nan 8.280 nan 0.000 0.529 16 G N -0.015 108.890 108.800 0.174 0.000 2.159 16 G HA2 -0.171 3.789 3.960 0.000 0.000 0.170 16 G HA3 -0.171 3.789 3.960 0.000 0.000 0.170 16 G C -0.199 174.739 174.900 0.063 0.000 1.007 16 G CA -0.375 44.778 45.100 0.089 0.000 0.672 16 G HN 0.097 nan 8.290 nan 0.000 0.507 17 L N 1.269 122.545 121.223 0.089 0.000 2.399 17 L HA 0.545 4.885 4.340 0.000 0.000 0.265 17 L C -1.730 175.153 176.870 0.023 0.000 1.089 17 L CA -2.089 52.745 54.840 -0.011 0.000 0.802 17 L CB 0.983 42.941 42.059 -0.168 0.000 1.180 17 L HN -0.034 nan 8.230 nan 0.000 0.454 18 P HA 0.427 nan 4.420 nan 0.000 0.292 18 P C -1.211 176.102 177.300 0.023 0.000 1.287 18 P CA -0.184 62.913 63.100 -0.004 0.000 0.800 18 P CB 1.800 33.482 31.700 -0.030 0.000 0.945 19 A N 4.475 127.329 122.820 0.056 0.000 2.602 19 A HA 0.792 5.112 4.320 0.000 0.000 0.290 19 A C -2.871 174.736 177.584 0.038 0.000 1.114 19 A CA -1.461 50.622 52.037 0.076 0.000 0.683 19 A CB 0.183 19.275 19.000 0.153 0.000 1.281 19 A HN 0.279 nan 8.150 nan 0.000 0.416 20 P HA 0.396 nan 4.420 nan 0.000 0.273 20 P C -0.697 176.589 177.300 -0.025 0.000 1.250 20 P CA -0.238 62.868 63.100 0.009 0.000 0.793 20 P CB 0.411 32.122 31.700 0.018 0.000 1.011 21 V N 0.366 120.256 119.914 -0.040 0.000 2.509 21 V HA 0.737 4.857 4.120 0.000 0.000 0.284 21 V C 0.797 176.796 176.094 -0.157 0.000 1.047 21 V CA 0.199 62.428 62.300 -0.117 0.000 0.952 21 V CB 0.686 32.469 31.823 -0.066 0.000 0.988 21 V HN 0.866 nan 8.190 nan 0.000 0.469 22 G N 2.972 111.552 108.800 -0.367 0.000 2.576 22 G HA2 0.656 4.616 3.960 0.000 0.000 0.290 22 G HA3 0.656 4.616 3.960 0.000 0.000 0.290 22 G C -2.366 172.142 174.900 -0.654 0.000 1.442 22 G CA -0.464 44.430 45.100 -0.344 0.000 0.792 22 G HN 0.365 nan 8.290 nan 0.000 0.491 23 Y N -0.535 119.763 120.300 -0.004 0.000 2.441 23 Y HA 0.644 5.194 4.550 0.000 0.000 0.334 23 Y C 0.330 176.175 175.900 -0.093 0.000 1.061 23 Y CA -0.806 57.269 58.100 -0.043 0.000 1.032 23 Y CB 2.425 40.860 38.460 -0.043 0.000 1.266 23 Y HN 0.881 nan 8.280 nan 0.000 0.441 24 A N 2.510 125.320 122.820 -0.017 0.000 2.302 24 A HA 0.621 4.941 4.320 0.000 0.000 0.295 24 A C -0.492 176.996 177.584 -0.159 0.000 1.235 24 A CA -0.342 51.565 52.037 -0.217 0.000 0.876 24 A CB -0.484 18.125 19.000 -0.652 0.000 1.133 24 A HN 0.808 nan 8.150 nan 0.000 0.533 25 C N 1.214 120.444 119.300 -0.116 0.000 2.399 25 C HA 0.703 5.163 4.460 0.000 0.000 0.348 25 C C 1.599 176.529 174.990 -0.100 0.000 1.183 25 C CA -0.269 58.696 59.018 -0.088 0.000 2.023 25 C CB 1.344 29.056 27.740 -0.045 0.000 2.361 25 C HN 0.892 nan 8.230 nan 0.000 0.521 26 T N 0.034 114.539 114.554 -0.081 0.000 2.959 26 T HA 0.158 4.508 4.350 0.000 0.000 0.254 26 T C 0.509 175.183 174.700 -0.043 0.000 1.003 26 T CA 0.617 62.676 62.100 -0.069 0.000 0.950 26 T CB 0.193 69.018 68.868 -0.071 0.000 1.090 26 T HN 0.941 nan 8.240 nan 0.000 0.503 27 T N -0.901 113.629 114.554 -0.040 0.000 2.916 27 T HA 0.446 4.796 4.350 0.000 0.000 0.305 27 T C -2.590 172.094 174.700 -0.026 0.000 1.119 27 T CA -1.762 60.320 62.100 -0.030 0.000 1.008 27 T CB 2.197 71.045 68.868 -0.033 0.000 1.129 27 T HN -0.328 nan 8.240 nan 0.000 0.480 28 P HA -0.156 nan 4.420 nan 0.000 0.216 28 P C 1.503 178.784 177.300 -0.032 0.000 1.150 28 P CA 1.046 64.139 63.100 -0.011 0.000 0.843 28 P CB 0.094 31.790 31.700 -0.006 0.000 0.787 29 R N 0.888 121.365 120.500 -0.038 0.000 2.070 29 R HA -0.153 4.187 4.340 0.000 0.000 0.232 29 R C 2.126 178.386 176.300 -0.066 0.000 1.138 29 R CA 1.835 57.905 56.100 -0.049 0.000 0.936 29 R CB -0.792 29.482 30.300 -0.044 0.000 0.839 29 R HN 0.097 nan 8.270 nan 0.000 0.429 30 E N 0.271 120.430 120.200 -0.067 0.000 2.097 30 E HA -0.241 4.109 4.350 0.000 0.000 0.196 30 E C 2.031 178.575 176.600 -0.093 0.000 1.000 30 E CA 1.328 57.675 56.400 -0.089 0.000 0.804 30 E CB -0.210 29.441 29.700 -0.081 0.000 0.740 30 E HN 0.556 nan 8.360 nan 0.000 0.454 31 A N 2.017 124.797 122.820 -0.066 0.000 1.851 31 A HA -0.289 4.031 4.320 0.000 0.000 0.216 31 A C 2.133 179.649 177.584 -0.114 0.000 1.195 31 A CA 1.889 53.889 52.037 -0.062 0.000 0.622 31 A CB -0.723 18.266 19.000 -0.019 0.000 0.831 31 A HN 0.397 nan 8.150 nan 0.000 0.444 32 E N 0.086 120.222 120.200 -0.107 0.000 2.401 32 E HA -0.220 4.130 4.350 0.000 0.000 0.199 32 E C 1.523 178.029 176.600 -0.157 0.000 1.023 32 E CA 1.297 57.609 56.400 -0.147 0.000 0.859 32 E CB -0.195 29.438 29.700 -0.113 0.000 0.780 32 E HN 0.785 nan 8.360 nan 0.000 0.523 33 E N 0.466 120.582 120.200 -0.139 0.000 2.086 33 E HA -0.061 4.289 4.350 0.000 0.000 0.190 33 E C 2.173 178.667 176.600 -0.176 0.000 0.975 33 E CA 0.662 56.975 56.400 -0.144 0.000 0.813 33 E CB -0.095 29.526 29.700 -0.132 0.000 0.768 33 E HN 0.382 nan 8.360 nan 0.000 0.457 34 A N 2.092 124.795 122.820 -0.196 0.000 1.958 34 A HA -0.264 4.056 4.320 0.000 0.000 0.221 34 A C 2.466 180.012 177.584 -0.062 0.000 1.178 34 A CA 1.954 53.893 52.037 -0.164 0.000 0.642 34 A CB -0.853 18.156 19.000 0.014 0.000 0.816 34 A HN 0.303 nan 8.150 nan 0.000 0.453 35 A N -0.067 122.608 122.820 -0.241 0.000 1.896 35 A HA -0.210 4.110 4.320 0.000 0.000 0.220 35 A C 2.196 179.879 177.584 0.164 0.000 1.206 35 A CA 2.511 54.326 52.037 -0.371 0.000 0.647 35 A CB -1.047 17.436 19.000 -0.861 0.000 0.828 35 A HN 0.849 nan 8.150 nan 0.000 0.455 36 S N -1.056 114.685 115.700 0.069 0.000 2.671 36 S HA 0.181 4.652 4.470 0.000 0.000 0.220 36 S C 1.208 175.869 174.600 0.101 0.000 0.951 36 S CA 0.483 58.761 58.200 0.130 0.000 0.932 36 S CB 0.250 63.496 63.200 0.078 0.000 0.777 36 S HN 0.607 nan 8.310 nan 0.000 0.508 37 K N 0.644 121.104 120.400 0.100 0.000 2.348 37 K HA 0.363 4.684 4.320 0.000 0.000 0.194 37 K C 1.220 177.980 176.600 0.267 0.000 1.052 37 K CA 0.277 56.622 56.287 0.098 0.000 1.004 37 K CB 0.155 32.593 32.500 -0.103 0.000 0.873 37 K HN 0.350 nan 8.250 nan 0.000 0.523 38 I N -0.062 120.697 120.570 0.314 0.000 3.265 38 I HA 0.060 4.231 4.170 0.000 0.000 0.282 38 I C 1.034 177.316 176.117 0.274 0.000 1.207 38 I CA 0.348 61.853 61.300 0.342 0.000 1.449 38 I CB 0.373 38.649 38.000 0.460 0.000 1.121 38 I HN 0.237 nan 8.210 nan 0.000 0.442 39 G N 1.165 110.143 108.800 0.296 0.000 2.512 39 G HA2 -0.104 3.856 3.960 0.000 0.000 0.210 39 G HA3 -0.104 3.856 3.960 0.000 0.000 0.210 39 G C -0.079 174.938 174.900 0.196 0.000 1.295 39 G CA -0.463 44.756 45.100 0.199 0.000 0.934 39 G HN 0.480 nan 8.290 nan 0.000 0.554 40 A N 0.415 123.242 122.820 0.012 0.000 2.584 40 A HA 0.563 4.883 4.320 0.000 0.000 0.239 40 A C 1.605 178.854 177.584 -0.558 0.000 1.043 40 A CA 1.761 53.711 52.037 -0.146 0.000 0.756 40 A CB -0.363 18.558 19.000 -0.132 0.000 0.963 40 A HN 2.476 nan 8.150 nan 0.000 0.511 41 G N 2.573 110.817 108.800 -0.926 0.000 2.647 41 G HA2 0.428 4.388 3.960 0.000 0.000 0.271 41 G HA3 0.428 4.388 3.960 0.000 0.000 0.271 41 G C -2.184 172.138 174.900 -0.963 0.000 1.300 41 G CA -0.556 43.307 45.100 -2.062 0.000 0.997 41 G HN 0.671 nan 8.290 nan 0.000 0.533 42 P HA 0.318 nan 4.420 nan 0.000 0.281 42 P C -0.556 176.406 177.300 -0.563 0.000 1.264 42 P CA -0.377 62.298 63.100 -0.708 0.000 0.824 42 P CB 1.127 32.702 31.700 -0.208 0.000 1.092 43 W N -0.982 120.307 121.300 -0.019 0.000 2.929 43 W HA 0.505 5.166 4.660 0.000 0.000 0.345 43 W C -1.045 175.441 176.519 -0.054 0.000 1.151 43 W CA -1.225 56.105 57.345 -0.024 0.000 1.111 43 W CB 1.433 30.888 29.460 -0.009 0.000 1.449 43 W HN -0.068 nan 8.180 nan 0.000 0.572 44 V N 2.085 122.127 119.914 0.214 0.000 2.472 44 V HA 0.422 4.542 4.120 0.000 0.000 0.290 44 V C -0.029 176.065 176.094 0.002 0.000 1.037 44 V CA -0.918 61.417 62.300 0.060 0.000 0.908 44 V CB 0.978 32.823 31.823 0.036 0.000 0.985 44 V HN 0.376 nan 8.190 nan 0.000 0.454 45 V N 2.104 121.932 119.914 -0.142 0.000 2.447 45 V HA 0.687 4.807 4.120 0.000 0.000 0.292 45 V C -0.661 175.330 176.094 -0.171 0.000 1.021 45 V CA -0.651 61.527 62.300 -0.203 0.000 0.850 45 V CB 1.234 32.755 31.823 -0.504 0.000 1.005 45 V HN 0.897 nan 8.190 nan 0.000 0.426 46 K N 4.178 124.594 120.400 0.026 0.000 2.259 46 K HA 0.654 4.974 4.320 0.000 0.000 0.252 46 K C -0.867 175.816 176.600 0.138 0.000 0.936 46 K CA -0.573 55.766 56.287 0.086 0.000 0.810 46 K CB 2.271 34.800 32.500 0.049 0.000 1.143 46 K HN 0.745 nan 8.250 nan 0.000 0.427 47 C N 2.587 121.936 119.300 0.082 0.000 2.637 47 C HA 0.085 4.545 4.460 0.000 0.000 0.418 47 C C 0.208 175.192 174.990 -0.011 0.000 1.319 47 C CA -0.424 58.561 59.018 -0.056 0.000 1.949 47 C CB -0.189 27.373 27.740 -0.297 0.000 2.639 47 C HN 0.562 nan 8.230 nan 0.000 0.594 48 Q N 2.766 122.559 119.800 -0.011 0.000 2.456 48 Q HA 0.473 4.813 4.340 0.000 0.000 0.234 48 Q C -0.354 175.726 176.000 0.134 0.000 1.061 48 Q CA 0.123 55.953 55.803 0.045 0.000 0.896 48 Q CB 1.270 29.910 28.738 -0.163 0.000 1.233 48 Q HN 0.598 nan 8.270 nan 0.000 0.506 49 V N 1.912 121.992 119.914 0.277 0.000 3.040 49 V HA 0.229 4.349 4.120 0.000 0.000 0.312 49 V C 0.294 176.519 176.094 0.217 0.000 1.115 49 V CA -0.471 61.977 62.300 0.248 0.000 0.998 49 V CB 2.081 33.932 31.823 0.047 0.000 1.042 49 V HN 0.693 nan 8.190 nan 0.000 0.433 50 H N 1.813 120.844 119.070 -0.066 0.000 2.548 50 H HA 0.419 4.976 4.556 0.000 0.000 0.268 50 H C 0.847 176.098 175.328 -0.129 0.000 0.975 50 H CA 0.810 56.738 56.048 -0.199 0.000 1.195 50 H CB 0.006 29.623 29.762 -0.241 0.000 1.397 50 H HN 0.641 nan 8.280 nan 0.000 0.572 51 A N 0.201 123.030 122.820 0.015 0.000 2.271 51 A HA 0.581 4.902 4.320 0.000 0.000 0.288 51 A C 1.103 178.625 177.584 -0.103 0.000 1.094 51 A CA 0.104 52.096 52.037 -0.075 0.000 0.828 51 A CB 0.278 19.206 19.000 -0.120 0.000 1.091 51 A HN 0.368 nan 8.150 nan 0.000 0.493 52 G N -1.865 106.827 108.800 -0.179 0.000 2.511 52 G HA2 0.551 4.511 3.960 0.000 0.000 0.316 52 G HA3 0.551 4.511 3.960 0.000 0.000 0.316 52 G C 0.853 175.590 174.900 -0.272 0.000 1.210 52 G CA -0.108 44.901 45.100 -0.152 0.000 0.969 52 G HN 2.213 nan 8.290 nan 0.000 0.492 53 G N -0.846 107.923 108.800 -0.051 0.000 2.136 53 G HA2 -0.258 3.702 3.960 0.000 0.000 0.242 53 G HA3 -0.258 3.702 3.960 0.000 0.000 0.242 53 G C 1.197 176.124 174.900 0.045 0.000 0.989 53 G CA 0.850 46.009 45.100 0.098 0.000 0.682 53 G HN 0.784 nan 8.290 nan 0.000 0.522 54 R N 0.219 120.719 120.500 0.000 0.000 2.091 54 R HA 0.043 4.383 4.340 0.000 0.000 0.238 54 R C 2.934 179.244 176.300 0.016 0.000 1.136 54 R CA 2.651 58.739 56.100 -0.020 0.000 0.959 54 R CB -0.715 29.576 30.300 -0.015 0.000 0.856 54 R HN 0.515 nan 8.270 nan 0.000 0.437 55 G N 0.360 109.193 108.800 0.054 0.000 2.575 55 G HA2 -0.293 3.667 3.960 0.000 0.000 0.215 55 G HA3 -0.293 3.667 3.960 0.000 0.000 0.215 55 G C 1.100 176.052 174.900 0.087 0.000 1.262 55 G CA 0.856 45.998 45.100 0.069 0.000 0.807 55 G HN 0.261 nan 8.290 nan 0.000 0.567 56 K N 0.521 120.986 120.400 0.108 0.000 2.242 56 K HA -0.145 4.175 4.320 0.000 0.000 0.206 56 K C 2.773 179.442 176.600 0.116 0.000 1.045 56 K CA 1.055 57.410 56.287 0.114 0.000 0.930 56 K CB -0.226 32.354 32.500 0.132 0.000 0.726 56 K HN 0.297 nan 8.250 nan 0.000 0.462 57 A N -0.220 122.662 122.820 0.103 0.000 1.969 57 A HA 0.000 4.320 4.320 0.000 0.000 0.218 57 A C 1.622 179.291 177.584 0.142 0.000 1.169 57 A CA 1.657 53.753 52.037 0.098 0.000 0.635 57 A CB -0.302 18.720 19.000 0.036 0.000 0.810 57 A HN 0.470 nan 8.150 nan 0.000 0.445 58 G N -3.214 105.669 108.800 0.138 0.000 2.175 58 G HA2 -0.009 3.951 3.960 0.000 0.000 0.182 58 G HA3 -0.009 3.951 3.960 0.000 0.000 0.182 58 G C 0.849 175.896 174.900 0.245 0.000 1.003 58 G CA 0.244 45.486 45.100 0.237 0.000 0.666 58 G HN 1.336 nan 8.290 nan 0.000 0.506 59 G N -0.396 108.402 108.800 -0.003 0.000 3.371 59 G HA2 0.523 4.483 3.960 0.000 0.000 0.248 59 G HA3 0.523 4.483 3.960 0.000 0.000 0.248 59 G C -0.024 174.943 174.900 0.111 0.000 1.161 59 G CA 0.614 45.589 45.100 -0.207 0.000 0.796 59 G HN 1.085 nan 8.290 nan 0.000 0.539 60 V N -0.162 119.837 119.914 0.141 0.000 2.668 60 V HA 0.617 4.737 4.120 0.000 0.000 0.304 60 V C -0.525 175.572 176.094 0.004 0.000 1.071 60 V CA -0.991 61.340 62.300 0.051 0.000 0.894 60 V CB 2.098 33.939 31.823 0.031 0.000 1.008 60 V HN 0.164 nan 8.190 nan 0.000 0.425 61 K N 2.513 122.821 120.400 -0.154 0.000 2.557 61 K HA 0.683 5.003 4.320 0.000 0.000 0.261 61 K C -1.687 174.822 176.600 -0.152 0.000 0.932 61 K CA -0.600 55.610 56.287 -0.128 0.000 0.829 61 K CB 2.820 35.212 32.500 -0.181 0.000 1.358 61 K HN 0.440 nan 8.250 nan 0.000 0.430 62 V N 3.288 123.172 119.914 -0.050 0.000 2.465 62 V HA 0.403 4.523 4.120 0.000 0.000 0.279 62 V C -0.204 175.903 176.094 0.022 0.000 1.045 62 V CA -0.617 61.678 62.300 -0.008 0.000 0.938 62 V CB 1.296 33.125 31.823 0.011 0.000 0.986 62 V HN 0.436 nan 8.190 nan 0.000 0.467 63 V N 3.993 123.959 119.914 0.087 0.000 2.823 63 V HA 0.362 4.482 4.120 0.000 0.000 0.312 63 V C 0.681 176.951 176.094 0.293 0.000 1.072 63 V CA -0.584 61.804 62.300 0.146 0.000 0.937 63 V CB 2.041 33.909 31.823 0.076 0.000 1.013 63 V HN 0.900 nan 8.190 nan 0.000 0.430 64 N N 0.601 119.442 118.700 0.236 0.000 2.299 64 N HA 0.108 4.848 4.740 0.000 0.000 0.187 64 N C -0.073 175.674 175.510 0.394 0.000 1.099 64 N CA 0.331 53.530 53.050 0.248 0.000 0.867 64 N CB 0.446 38.982 38.487 0.082 0.000 0.974 64 N HN 0.787 nan 8.380 nan 0.000 0.477 65 S N -1.275 114.649 115.700 0.374 0.000 2.537 65 S HA 0.295 4.765 4.470 0.000 0.000 0.271 65 S C 0.332 174.949 174.600 0.027 0.000 1.148 65 S CA -0.958 57.397 58.200 0.257 0.000 0.868 65 S CB 2.188 65.471 63.200 0.138 0.000 1.115 65 S HN -0.065 nan 8.310 nan 0.000 0.461 66 K N 1.591 121.951 120.400 -0.067 0.000 2.049 66 K HA -0.269 4.051 4.320 0.000 0.000 0.219 66 K C 1.800 178.332 176.600 -0.114 0.000 1.056 66 K CA 2.463 58.631 56.287 -0.199 0.000 0.946 66 K CB -0.516 31.916 32.500 -0.113 0.000 0.723 66 K HN 0.836 nan 8.250 nan 0.000 0.453 67 E N 0.995 121.172 120.200 -0.039 0.000 2.097 67 E HA -0.235 4.115 4.350 0.000 0.000 0.196 67 E C 1.824 178.428 176.600 0.007 0.000 1.000 67 E CA 1.209 57.602 56.400 -0.012 0.000 0.804 67 E CB -0.307 29.400 29.700 0.011 0.000 0.740 67 E HN 0.302 nan 8.360 nan 0.000 0.454 68 D N 1.146 121.559 120.400 0.021 0.000 2.133 68 D HA -0.145 4.495 4.640 0.000 0.000 0.195 68 D C 2.019 178.351 176.300 0.053 0.000 0.997 68 D CA 0.824 54.854 54.000 0.051 0.000 0.840 68 D CB -0.169 40.674 40.800 0.071 0.000 0.947 68 D HN 0.199 nan 8.370 nan 0.000 0.452 69 I N 0.048 120.608 120.570 -0.017 0.000 2.113 69 I HA -0.291 3.879 4.170 0.000 0.000 0.238 69 I C 2.573 178.729 176.117 0.065 0.000 1.070 69 I CA 0.887 62.179 61.300 -0.014 0.000 1.332 69 I CB -0.360 37.543 38.000 -0.162 0.000 1.044 69 I HN -0.025 nan 8.210 nan 0.000 0.402 70 R N 1.212 121.718 120.500 0.010 0.000 2.159 70 R HA -0.288 4.052 4.340 0.000 0.000 0.249 70 R C 2.295 178.633 176.300 0.063 0.000 1.136 70 R CA 2.437 58.549 56.100 0.021 0.000 0.951 70 R CB -0.690 29.610 30.300 -0.000 0.000 0.876 70 R HN 0.451 nan 8.270 nan 0.000 0.440 71 A N -0.116 122.748 122.820 0.075 0.000 1.842 71 A HA -0.251 4.069 4.320 0.000 0.000 0.217 71 A C 2.118 179.791 177.584 0.149 0.000 1.206 71 A CA 1.810 53.898 52.037 0.085 0.000 0.630 71 A CB -1.238 17.821 19.000 0.098 0.000 0.839 71 A HN 0.519 nan 8.150 nan 0.000 0.447 72 F N 0.791 120.777 119.950 0.060 0.000 2.032 72 F HA -0.261 4.266 4.527 0.000 0.000 0.297 72 F C 2.680 178.592 175.800 0.186 0.000 1.125 72 F CA 1.875 59.971 58.000 0.159 0.000 1.202 72 F CB -0.845 38.257 39.000 0.171 0.000 0.958 72 F HN 0.292 nan 8.300 nan 0.000 0.491 73 A N -0.269 122.733 122.820 0.304 0.000 1.903 73 A HA -0.304 4.017 4.320 0.000 0.000 0.219 73 A C 2.154 179.751 177.584 0.022 0.000 1.191 73 A CA 2.182 54.297 52.037 0.131 0.000 0.638 73 A CB -1.182 17.884 19.000 0.111 0.000 0.823 73 A HN 0.615 nan 8.150 nan 0.000 0.451 74 E N -0.735 119.473 120.200 0.012 0.000 2.085 74 E HA -0.220 4.130 4.350 0.000 0.000 0.194 74 E C 2.070 178.599 176.600 -0.117 0.000 0.994 74 E CA 1.105 57.481 56.400 -0.040 0.000 0.801 74 E CB -0.207 29.474 29.700 -0.032 0.000 0.743 74 E HN 0.732 nan 8.360 nan 0.000 0.453 75 N N -0.546 118.044 118.700 -0.183 0.000 2.244 75 N HA -0.152 4.588 4.740 0.000 0.000 0.183 75 N C 1.241 176.390 175.510 -0.601 0.000 1.016 75 N CA 1.060 53.863 53.050 -0.411 0.000 0.866 75 N CB 0.037 38.243 38.487 -0.469 0.000 0.980 75 N HN 0.230 nan 8.380 nan 0.000 0.430 76 W N 0.825 121.943 121.300 -0.303 0.000 2.699 76 W HA 0.372 5.032 4.660 0.000 0.000 0.267 76 W C 0.466 176.875 176.519 -0.183 0.000 1.182 76 W CA -0.626 56.544 57.345 -0.293 0.000 1.453 76 W CB -0.117 29.039 29.460 -0.506 0.000 1.054 76 W HN -0.171 nan 8.180 nan 0.000 0.595 77 L N 1.273 122.552 121.223 0.093 0.000 2.543 77 L HA 0.114 4.454 4.340 0.000 0.000 0.285 77 L C 1.556 178.443 176.870 0.028 0.000 1.236 77 L CA 1.572 56.443 54.840 0.050 0.000 0.871 77 L CB -0.243 41.825 42.059 0.014 0.000 1.121 77 L HN 0.492 nan 8.230 nan 0.000 0.501 78 G N 1.111 109.929 108.800 0.031 0.000 2.579 78 G HA2 -0.242 3.719 3.960 0.000 0.000 0.222 78 G HA3 -0.242 3.719 3.960 0.000 0.000 0.222 78 G C 0.375 175.295 174.900 0.033 0.000 1.201 78 G CA -0.114 44.995 45.100 0.016 0.000 0.710 78 G HN 0.488 nan 8.290 nan 0.000 0.516 79 K N 1.155 121.588 120.400 0.055 0.000 2.149 79 K HA 0.550 4.870 4.320 0.000 0.000 0.245 79 K C 0.394 177.083 176.600 0.149 0.000 1.024 79 K CA -0.245 56.088 56.287 0.076 0.000 0.899 79 K CB 0.542 33.047 32.500 0.009 0.000 1.038 79 K HN 0.495 nan 8.250 nan 0.000 0.496 80 R N 0.766 121.351 120.500 0.142 0.000 2.265 80 R HA 0.321 4.661 4.340 0.000 0.000 0.328 80 R C -0.209 176.208 176.300 0.194 0.000 0.969 80 R CA -0.655 55.523 56.100 0.130 0.000 0.832 80 R CB 0.945 31.291 30.300 0.077 0.000 1.139 80 R HN 0.395 nan 8.270 nan 0.000 0.457 81 L N 3.625 124.934 121.223 0.142 0.000 2.417 81 L HA 0.347 4.687 4.340 0.000 0.000 0.268 81 L C -0.686 176.213 176.870 0.048 0.000 1.158 81 L CA -0.199 54.687 54.840 0.076 0.000 0.819 81 L CB 1.511 43.461 42.059 -0.183 0.000 1.112 81 L HN 0.359 nan 8.230 nan 0.000 0.458 82 V N 3.601 123.551 119.914 0.061 0.000 2.419 82 V HA 0.268 4.388 4.120 0.000 0.000 0.287 82 V C 0.269 176.379 176.094 0.028 0.000 1.017 82 V CA -0.428 61.897 62.300 0.041 0.000 0.844 82 V CB 2.141 34.005 31.823 0.068 0.000 1.011 82 V HN 0.974 nan 8.190 nan 0.000 0.429 83 T N 1.670 116.209 114.554 -0.025 0.000 2.923 83 T HA 0.386 4.737 4.350 0.000 0.000 0.281 83 T C 1.118 175.798 174.700 -0.034 0.000 0.995 83 T CA -0.071 62.002 62.100 -0.044 0.000 0.985 83 T CB 1.063 69.824 68.868 -0.179 0.000 1.114 83 T HN 0.658 nan 8.240 nan 0.000 0.548 84 Y N -0.329 119.987 120.300 0.026 0.000 2.556 84 Y HA 0.102 4.652 4.550 0.000 0.000 0.290 84 Y C 1.973 177.884 175.900 0.019 0.000 1.149 84 Y CA 0.777 58.890 58.100 0.023 0.000 1.329 84 Y CB -0.735 37.738 38.460 0.021 0.000 0.975 84 Y HN 0.602 nan 8.280 nan 0.000 0.561 85 Q N 0.054 119.535 119.800 -0.531 0.000 2.282 85 Q HA 0.138 4.478 4.340 0.000 0.000 0.206 85 Q C 0.211 176.115 176.000 -0.159 0.000 0.878 85 Q CA 0.089 55.671 55.803 -0.369 0.000 0.944 85 Q CB 0.632 29.033 28.738 -0.562 0.000 1.100 85 Q HN 0.337 nan 8.270 nan 0.000 0.509 86 T N 1.279 115.761 114.554 -0.121 0.000 2.849 86 T HA 0.019 4.369 4.350 0.000 0.000 0.284 86 T C 0.328 175.021 174.700 -0.011 0.000 1.004 86 T CA -0.470 61.598 62.100 -0.053 0.000 1.021 86 T CB 0.940 69.786 68.868 -0.037 0.000 1.013 86 T HN 0.295 nan 8.240 nan 0.000 0.527 87 D N 1.101 121.501 120.400 0.001 0.000 1.889 87 D HA 0.168 4.808 4.640 0.000 0.000 0.278 87 D C 1.329 177.644 176.300 0.025 0.000 1.077 87 D CA 0.877 54.887 54.000 0.016 0.000 0.968 87 D CB -0.403 40.409 40.800 0.020 0.000 1.201 87 D HN 0.470 nan 8.370 nan 0.000 0.448 88 A N -1.316 121.522 122.820 0.030 0.000 2.026 88 A HA 0.118 4.439 4.320 0.000 0.000 0.201 88 A C 1.433 179.039 177.584 0.036 0.000 1.318 88 A CA 0.690 52.747 52.037 0.034 0.000 0.857 88 A CB -0.455 18.565 19.000 0.034 0.000 0.939 88 A HN 0.593 nan 8.150 nan 0.000 0.476 89 N N -0.098 118.623 118.700 0.034 0.000 2.270 89 N HA 0.369 5.109 4.740 0.000 0.000 0.198 89 N C 0.997 176.530 175.510 0.038 0.000 1.117 89 N CA 0.732 53.804 53.050 0.036 0.000 0.845 89 N CB -0.082 38.423 38.487 0.031 0.000 0.980 89 N HN 0.702 nan 8.380 nan 0.000 0.486 90 G N 0.076 108.896 108.800 0.032 0.000 2.578 90 G HA2 -0.301 3.659 3.960 0.000 0.000 0.275 90 G HA3 -0.301 3.659 3.960 0.000 0.000 0.275 90 G C -0.879 174.031 174.900 0.017 0.000 1.271 90 G CA 0.013 45.128 45.100 0.025 0.000 0.941 90 G HN 0.482 nan 8.290 nan 0.000 0.564 91 Q N 0.610 120.416 119.800 0.011 0.000 2.378 91 Q HA 0.631 4.971 4.340 0.000 0.000 0.276 91 Q C -2.522 173.488 176.000 0.017 0.000 1.083 91 Q CA -1.664 54.140 55.803 0.002 0.000 0.856 91 Q CB 2.755 31.482 28.738 -0.019 0.000 1.383 91 Q HN 0.493 nan 8.270 nan 0.000 0.458 92 P HA 0.193 nan 4.420 nan 0.000 0.298 92 P C -1.051 176.262 177.300 0.021 0.000 1.314 92 P CA -0.458 62.657 63.100 0.026 0.000 0.854 92 P CB 1.222 32.931 31.700 0.016 0.000 1.019 93 V N 4.669 124.606 119.914 0.038 0.000 2.432 93 V HA 0.203 4.323 4.120 0.000 0.000 0.271 93 V C 0.979 177.076 176.094 0.006 0.000 1.046 93 V CA 0.286 62.595 62.300 0.014 0.000 0.945 93 V CB 0.233 32.080 31.823 0.039 0.000 0.992 93 V HN 0.559 nan 8.190 nan 0.000 0.471 94 N N 2.911 121.594 118.700 -0.028 0.000 2.143 94 N HA 0.181 4.922 4.740 0.000 0.000 0.222 94 N C 0.008 175.477 175.510 -0.068 0.000 1.264 94 N CA 0.033 53.062 53.050 -0.035 0.000 0.897 94 N CB 1.022 39.491 38.487 -0.030 0.000 1.092 94 N HN 0.691 nan 8.380 nan 0.000 0.516 95 Q N 0.063 119.804 119.800 -0.097 0.000 2.511 95 Q HA 0.525 4.865 4.340 0.000 0.000 0.289 95 Q C -1.067 174.876 176.000 -0.094 0.000 1.021 95 Q CA -0.510 55.210 55.803 -0.138 0.000 0.785 95 Q CB 3.005 31.590 28.738 -0.254 0.000 1.472 95 Q HN -0.036 nan 8.270 nan 0.000 0.411 96 I N 1.493 122.016 120.570 -0.079 0.000 2.607 96 I HA 0.329 4.499 4.170 0.000 0.000 0.290 96 I C -0.998 175.111 176.117 -0.012 0.000 1.129 96 I CA -0.781 60.523 61.300 0.007 0.000 1.042 96 I CB 2.325 40.380 38.000 0.093 0.000 1.242 96 I HN 0.364 nan 8.210 nan 0.000 0.421 97 L N 6.561 127.800 121.223 0.026 0.000 2.292 97 L HA 0.561 4.901 4.340 0.000 0.000 0.284 97 L C -0.996 175.898 176.870 0.040 0.000 1.065 97 L CA -0.502 54.353 54.840 0.024 0.000 0.806 97 L CB 1.653 43.742 42.059 0.051 0.000 1.175 97 L HN 0.314 nan 8.230 nan 0.000 0.431 98 V N 5.329 125.268 119.914 0.042 0.000 2.380 98 V HA 0.348 4.468 4.120 0.000 0.000 0.286 98 V C -0.153 175.986 176.094 0.075 0.000 1.015 98 V CA -0.572 61.759 62.300 0.052 0.000 0.834 98 V CB 1.633 33.479 31.823 0.040 0.000 1.009 98 V HN 0.853 nan 8.190 nan 0.000 0.428 99 E N 4.317 124.568 120.200 0.086 0.000 2.393 99 E HA 0.851 5.201 4.350 0.000 0.000 0.265 99 E C -0.467 176.237 176.600 0.172 0.000 0.941 99 E CA -1.069 55.384 56.400 0.088 0.000 0.801 99 E CB 2.465 32.183 29.700 0.031 0.000 1.313 99 E HN 0.550 nan 8.360 nan 0.000 0.435 100 A N 0.724 123.621 122.820 0.128 0.000 2.462 100 A HA 0.499 4.819 4.320 0.000 0.000 0.243 100 A C 0.307 177.918 177.584 0.045 0.000 1.076 100 A CA 0.273 52.366 52.037 0.094 0.000 0.773 100 A CB 0.054 19.081 19.000 0.045 0.000 1.010 100 A HN 0.690 nan 8.150 nan 0.000 0.493 101 A N 2.397 125.216 122.820 -0.001 0.000 2.407 101 A HA 0.574 4.894 4.320 0.000 0.000 0.248 101 A C 0.694 178.267 177.584 -0.019 0.000 1.082 101 A CA 0.355 52.383 52.037 -0.015 0.000 0.785 101 A CB -0.183 18.782 19.000 -0.058 0.000 1.020 101 A HN 1.089 nan 8.150 nan 0.000 0.489 102 T N 0.691 115.240 114.554 -0.008 0.000 2.888 102 T HA 0.490 4.840 4.350 0.000 0.000 0.284 102 T C -1.031 173.663 174.700 -0.009 0.000 1.017 102 T CA -0.706 61.390 62.100 -0.007 0.000 1.022 102 T CB 1.332 70.202 68.868 0.004 0.000 1.013 102 T HN 0.471 nan 8.240 nan 0.000 0.465 103 D N 2.166 122.560 120.400 -0.010 0.000 2.453 103 D HA 0.263 4.903 4.640 0.000 0.000 0.223 103 D C 0.053 176.353 176.300 -0.000 0.000 1.183 103 D CA -0.267 53.727 54.000 -0.009 0.000 0.933 103 D CB 0.143 40.936 40.800 -0.013 0.000 1.038 103 D HN 0.467 nan 8.370 nan 0.000 0.513 104 I N 2.252 122.824 120.570 0.003 0.000 2.329 104 I HA 0.139 4.309 4.170 0.000 0.000 0.295 104 I C 1.381 177.504 176.117 0.011 0.000 1.109 104 I CA -0.396 60.910 61.300 0.010 0.000 1.297 104 I CB 0.962 38.970 38.000 0.014 0.000 1.433 104 I HN 0.259 nan 8.210 nan 0.000 0.509 105 A N 7.563 130.390 122.820 0.013 0.000 1.849 105 A HA 0.132 4.453 4.320 0.000 0.000 0.214 105 A C 1.054 178.650 177.584 0.020 0.000 1.269 105 A CA 0.937 52.982 52.037 0.014 0.000 0.605 105 A CB 0.230 19.238 19.000 0.013 0.000 0.937 105 A HN 0.599 nan 8.150 nan 0.000 0.461 106 K N -0.686 119.729 120.400 0.025 0.000 2.352 106 K HA 0.559 4.879 4.320 0.000 0.000 0.240 106 K C -1.326 175.298 176.600 0.040 0.000 1.017 106 K CA -0.502 55.805 56.287 0.033 0.000 0.851 106 K CB 1.808 34.329 32.500 0.036 0.000 1.261 106 K HN 0.275 nan 8.250 nan 0.000 0.451 107 E N 1.778 122.007 120.200 0.049 0.000 2.141 107 E HA 0.265 4.615 4.350 0.000 0.000 0.259 107 E C -0.722 175.931 176.600 0.087 0.000 0.883 107 E CA -0.202 56.235 56.400 0.061 0.000 0.744 107 E CB 0.881 30.617 29.700 0.059 0.000 1.150 107 E HN 0.292 nan 8.360 nan 0.000 0.420 108 L N 2.106 123.389 121.223 0.100 0.000 2.805 108 L HA 0.567 4.907 4.340 0.000 0.000 0.242 108 L C -0.799 176.192 176.870 0.201 0.000 1.180 108 L CA -1.111 53.818 54.840 0.149 0.000 1.001 108 L CB 0.545 42.706 42.059 0.170 0.000 1.864 108 L HN 0.455 nan 8.230 nan 0.000 0.551 109 Y N 0.886 121.244 120.300 0.097 0.000 2.330 109 Y HA 0.559 5.109 4.550 0.000 0.000 0.324 109 Y C -1.705 174.265 175.900 0.116 0.000 1.093 109 Y CA -0.712 57.439 58.100 0.086 0.000 1.103 109 Y CB 1.070 39.567 38.460 0.061 0.000 1.183 109 Y HN 0.269 nan 8.280 nan 0.000 0.433 110 L N 5.662 126.662 121.223 -0.371 0.000 2.362 110 L HA 0.980 5.320 4.340 0.000 0.000 0.271 110 L C -0.357 176.271 176.870 -0.405 0.000 1.002 110 L CA -0.669 54.094 54.840 -0.127 0.000 0.818 110 L CB 2.123 44.146 42.059 -0.060 0.000 1.298 110 L HN 0.926 nan 8.230 nan 0.000 0.420 111 G N 2.079 110.960 108.800 0.135 0.000 2.632 111 G HA2 0.712 4.672 3.960 0.000 0.000 0.292 111 G HA3 0.712 4.672 3.960 0.000 0.000 0.292 111 G C -2.195 172.699 174.900 -0.011 0.000 1.465 111 G CA -0.006 45.151 45.100 0.095 0.000 0.824 111 G HN 0.831 nan 8.290 nan 0.000 0.509 112 A N -0.647 122.051 122.820 -0.204 0.000 2.539 112 A HA 1.049 5.369 4.320 0.000 0.000 0.296 112 A C -0.351 177.152 177.584 -0.134 0.000 1.073 112 A CA -0.141 51.608 52.037 -0.479 0.000 0.700 112 A CB 1.812 19.853 19.000 -1.599 0.000 1.296 112 A HN 2.382 nan 8.150 nan 0.000 0.405 113 V N -2.030 117.793 119.914 -0.151 0.000 3.230 113 V HA 0.825 4.945 4.120 0.000 0.000 0.302 113 V C -1.096 174.967 176.094 -0.052 0.000 1.421 113 V CA -0.837 61.467 62.300 0.008 0.000 1.065 113 V CB 1.190 33.014 31.823 0.001 0.000 1.097 113 V HN 0.946 nan 8.190 nan 0.000 0.460 114 V N 1.608 121.545 119.914 0.039 0.000 2.383 114 V HA 0.407 4.527 4.120 0.000 0.000 0.275 114 V C -0.414 175.677 176.094 -0.005 0.000 1.036 114 V CA 0.208 62.512 62.300 0.007 0.000 0.889 114 V CB 1.012 32.871 31.823 0.059 0.000 0.985 114 V HN 1.057 nan 8.190 nan 0.000 0.459 115 D N 4.780 125.168 120.400 -0.020 0.000 2.352 115 D HA 0.198 4.838 4.640 0.000 0.000 0.245 115 D C 1.356 177.656 176.300 -0.001 0.000 1.224 115 D CA -0.142 53.852 54.000 -0.009 0.000 0.879 115 D CB 0.695 41.491 40.800 -0.007 0.000 1.057 115 D HN 0.370 nan 8.370 nan 0.000 0.491 116 R N 2.100 122.601 120.500 0.002 0.000 2.070 116 R HA -0.133 4.208 4.340 0.000 0.000 0.233 116 R C 1.942 178.245 176.300 0.004 0.000 1.137 116 R CA 0.995 57.097 56.100 0.004 0.000 0.945 116 R CB -0.721 29.581 30.300 0.003 0.000 0.845 116 R HN 0.408 nan 8.270 nan 0.000 0.430 117 S N 0.602 116.304 115.700 0.003 0.000 2.420 117 S HA -0.130 4.341 4.470 0.000 0.000 0.237 117 S C 1.698 176.302 174.600 0.007 0.000 1.023 117 S CA 1.835 60.037 58.200 0.004 0.000 0.991 117 S CB -0.045 63.157 63.200 0.004 0.000 0.792 117 S HN 0.529 nan 8.310 nan 0.000 0.488 118 S N -0.659 115.045 115.700 0.007 0.000 2.603 118 S HA 0.372 4.842 4.470 0.000 0.000 0.232 118 S C 0.342 174.948 174.600 0.010 0.000 1.016 118 S CA -0.416 57.790 58.200 0.010 0.000 0.976 118 S CB -0.069 63.139 63.200 0.013 0.000 0.921 118 S HN 0.510 nan 8.310 nan 0.000 0.516 119 R N 0.832 121.337 120.500 0.007 0.000 3.264 119 R HA -0.105 4.235 4.340 0.000 0.000 0.251 119 R C -0.798 175.505 176.300 0.004 0.000 0.971 119 R CA 0.447 56.551 56.100 0.008 0.000 0.658 119 R CB -1.245 29.061 30.300 0.011 0.000 1.095 119 R HN 0.300 nan 8.270 nan 0.000 0.443 120 R N -0.499 119.998 120.500 -0.005 0.000 2.764 120 R HA 0.423 4.763 4.340 0.000 0.000 0.270 120 R C -0.761 175.504 176.300 -0.059 0.000 1.014 120 R CA -0.866 55.223 56.100 -0.019 0.000 0.904 120 R CB 1.441 31.739 30.300 -0.003 0.000 1.236 120 R HN 0.054 nan 8.270 nan 0.000 0.466 121 V N 1.390 121.233 119.914 -0.119 0.000 2.432 121 V HA 0.680 4.800 4.120 0.000 0.000 0.275 121 V C -0.167 175.824 176.094 -0.171 0.000 1.043 121 V CA -0.446 61.695 62.300 -0.265 0.000 0.925 121 V CB 1.218 32.633 31.823 -0.681 0.000 0.985 121 V HN 0.485 nan 8.190 nan 0.000 0.466 122 V N 4.878 124.697 119.914 -0.159 0.000 2.628 122 V HA 0.718 4.839 4.120 0.000 0.000 0.306 122 V C -0.848 175.221 176.094 -0.041 0.000 1.045 122 V CA -0.709 61.582 62.300 -0.015 0.000 0.905 122 V CB 1.553 33.392 31.823 0.027 0.000 0.997 122 V HN 0.785 nan 8.190 nan 0.000 0.436 123 F N 5.656 125.629 119.950 0.038 0.000 2.458 123 F HA 0.836 5.363 4.527 0.000 0.000 0.330 123 F C 0.300 176.185 175.800 0.141 0.000 1.082 123 F CA -0.549 57.513 58.000 0.103 0.000 0.995 123 F CB 2.104 41.245 39.000 0.236 0.000 1.170 123 F HN 0.831 nan 8.300 nan 0.000 0.478 124 M N 2.727 122.540 119.600 0.356 0.000 2.433 124 M HA 0.910 5.390 4.480 0.000 0.000 0.290 124 M C -1.999 174.520 176.300 0.364 0.000 1.173 124 M CA -0.581 54.891 55.300 0.287 0.000 0.905 124 M CB 2.144 34.834 32.600 0.149 0.000 1.692 124 M HN 0.591 nan 8.290 nan 0.000 0.462 125 A N 1.762 124.770 122.820 0.312 0.000 2.485 125 A HA 1.001 5.321 4.320 0.000 0.000 0.292 125 A C -0.870 176.847 177.584 0.222 0.000 1.147 125 A CA -0.288 51.965 52.037 0.361 0.000 0.750 125 A CB 1.926 21.177 19.000 0.418 0.000 1.331 125 A HN 1.335 nan 8.150 nan 0.000 0.419 126 S N -1.559 114.288 115.700 0.245 0.000 2.586 126 S HA 0.420 4.890 4.470 0.000 0.000 0.277 126 S C 0.413 175.108 174.600 0.158 0.000 1.131 126 S CA 0.440 58.718 58.200 0.130 0.000 0.848 126 S CB 0.474 63.639 63.200 -0.059 0.000 1.091 126 S HN 1.608 nan 8.310 nan 0.000 0.453 127 T N 0.187 114.803 114.554 0.103 0.000 3.055 127 T HA 0.164 4.514 4.350 0.000 0.000 0.265 127 T C 0.423 175.164 174.700 0.069 0.000 1.111 127 T CA 0.547 62.699 62.100 0.086 0.000 1.118 127 T CB -0.318 68.587 68.868 0.062 0.000 0.909 127 T HN 0.517 nan 8.240 nan 0.000 0.501 128 E N 2.649 122.874 120.200 0.042 0.000 2.467 128 E HA 0.331 4.681 4.350 0.000 0.000 0.321 128 E C 0.888 177.536 176.600 0.081 0.000 1.388 128 E CA -0.461 55.956 56.400 0.030 0.000 1.508 128 E CB -0.632 29.051 29.700 -0.029 0.000 1.250 128 E HN 0.602 nan 8.360 nan 0.000 0.500 129 G N -0.457 108.409 108.800 0.110 0.000 2.664 129 G HA2 0.297 4.257 3.960 0.000 0.000 0.242 129 G HA3 0.297 4.257 3.960 0.000 0.000 0.242 129 G C 0.877 175.842 174.900 0.108 0.000 1.225 129 G CA -0.052 45.131 45.100 0.139 0.000 0.849 129 G HN 0.480 nan 8.290 nan 0.000 0.581 130 G N -1.863 107.009 108.800 0.120 0.000 2.273 130 G HA2 0.076 4.036 3.960 0.000 0.000 0.280 130 G HA3 0.076 4.036 3.960 0.000 0.000 0.280 130 G C -0.070 174.883 174.900 0.088 0.000 1.047 130 G CA 0.404 45.562 45.100 0.095 0.000 0.869 130 G HN 1.541 nan 8.290 nan 0.000 0.502 131 V N -1.301 118.678 119.914 0.107 0.000 2.969 131 V HA 0.382 4.502 4.120 0.000 0.000 0.304 131 V C 0.222 176.365 176.094 0.083 0.000 1.192 131 V CA -1.312 61.030 62.300 0.071 0.000 0.962 131 V CB 2.057 33.898 31.823 0.030 0.000 1.045 131 V HN 0.402 nan 8.190 nan 0.000 0.428 132 E N 2.167 122.404 120.200 0.062 0.000 2.415 132 E HA 0.044 4.395 4.350 0.000 0.000 0.260 132 E C 0.849 177.438 176.600 -0.018 0.000 1.016 132 E CA -0.460 55.976 56.400 0.060 0.000 0.924 132 E CB 0.875 30.608 29.700 0.055 0.000 0.961 132 E HN 0.593 nan 8.360 nan 0.000 0.459 133 I N 3.477 124.003 120.570 -0.074 0.000 2.315 133 I HA -0.241 3.929 4.170 0.000 0.000 0.248 133 I C 1.939 177.989 176.117 -0.111 0.000 1.117 133 I CA 1.253 62.438 61.300 -0.192 0.000 1.404 133 I CB -1.684 36.093 38.000 -0.371 0.000 1.071 133 I HN 0.677 nan 8.210 nan 0.000 0.419 134 E N 1.858 122.026 120.200 -0.054 0.000 2.169 134 E HA -0.356 3.994 4.350 0.000 0.000 0.202 134 E C 1.919 178.490 176.600 -0.048 0.000 1.016 134 E CA 1.956 58.332 56.400 -0.039 0.000 0.817 134 E CB -0.392 29.302 29.700 -0.010 0.000 0.736 134 E HN 0.514 nan 8.360 nan 0.000 0.462 135 K N 1.064 121.434 120.400 -0.049 0.000 1.968 135 K HA -0.095 4.225 4.320 0.000 0.000 0.215 135 K C 2.068 178.630 176.600 -0.064 0.000 1.040 135 K CA 1.709 57.965 56.287 -0.050 0.000 0.959 135 K CB -0.856 31.616 32.500 -0.047 0.000 0.740 135 K HN 0.093 nan 8.250 nan 0.000 0.443 136 V N 1.218 121.084 119.914 -0.081 0.000 2.265 136 V HA -0.427 3.694 4.120 0.000 0.000 0.260 136 V C 2.354 178.379 176.094 -0.116 0.000 1.084 136 V CA 2.686 64.921 62.300 -0.108 0.000 1.086 136 V CB -1.318 30.409 31.823 -0.159 0.000 0.704 136 V HN 0.605 nan 8.190 nan 0.000 0.457 137 A N -1.054 121.693 122.820 -0.122 0.000 1.873 137 A HA -0.260 4.060 4.320 0.000 0.000 0.215 137 A C 2.271 179.816 177.584 -0.065 0.000 1.186 137 A CA 1.773 53.745 52.037 -0.108 0.000 0.616 137 A CB -0.630 18.306 19.000 -0.107 0.000 0.823 137 A HN 0.691 nan 8.150 nan 0.000 0.442 138 E N 0.262 120.430 120.200 -0.054 0.000 2.284 138 E HA -0.262 4.088 4.350 0.000 0.000 0.200 138 E C 1.283 177.870 176.600 -0.021 0.000 1.008 138 E CA 1.675 58.055 56.400 -0.033 0.000 0.829 138 E CB -0.051 29.631 29.700 -0.030 0.000 0.744 138 E HN 0.908 nan 8.360 nan 0.000 0.491 139 E N -1.763 118.422 120.200 -0.026 0.000 2.712 139 E HA 0.019 4.369 4.350 0.000 0.000 0.221 139 E C 0.683 177.296 176.600 0.022 0.000 0.943 139 E CA 0.514 56.914 56.400 -0.001 0.000 1.259 139 E CB 0.546 30.244 29.700 -0.004 0.000 1.167 139 E HN 0.114 nan 8.360 nan 0.000 0.569 140 T N -1.266 113.269 114.554 -0.032 0.000 3.541 140 T HA 0.268 4.618 4.350 0.000 0.000 0.309 140 T C -1.899 172.646 174.700 -0.259 0.000 0.973 140 T CA -0.678 61.365 62.100 -0.094 0.000 0.993 140 T CB 0.356 69.117 68.868 -0.179 0.000 1.206 140 T HN -0.169 nan 8.240 nan 0.000 0.489 141 P HA -0.304 nan 4.420 nan 0.000 0.227 141 P C 1.035 178.283 177.300 -0.086 0.000 1.154 141 P CA 2.174 65.238 63.100 -0.059 0.000 0.879 141 P CB -0.611 31.106 31.700 0.028 0.000 0.779 142 H N -2.391 116.632 119.070 -0.078 0.000 2.547 142 H HA 0.244 4.800 4.556 0.000 0.000 0.266 142 H C 1.353 176.594 175.328 -0.145 0.000 0.988 142 H CA -0.076 55.922 56.048 -0.084 0.000 1.147 142 H CB -1.152 28.590 29.762 -0.032 0.000 1.365 142 H HN 0.123 nan 8.280 nan 0.000 0.589 143 L N 0.783 121.597 121.223 -0.681 0.000 2.629 143 L HA 0.207 4.547 4.340 0.000 0.000 0.230 143 L C -0.631 175.941 176.870 -0.497 0.000 1.151 143 L CA -0.218 54.313 54.840 -0.515 0.000 0.924 143 L CB 0.154 41.960 42.059 -0.422 0.000 1.137 143 L HN 0.248 nan 8.230 nan 0.000 0.457 144 I N -1.054 119.183 120.570 -0.555 0.000 2.406 144 I HA 0.330 4.500 4.170 0.000 0.000 0.290 144 I C 0.104 175.834 176.117 -0.646 0.000 0.999 144 I CA -1.122 59.888 61.300 -0.482 0.000 1.124 144 I CB 0.917 38.764 38.000 -0.255 0.000 1.289 144 I HN -0.014 nan 8.210 nan 0.000 0.441 145 H N 4.979 124.059 119.070 0.016 0.000 2.499 145 H HA 0.645 5.201 4.556 0.000 0.000 0.340 145 H C -0.526 174.842 175.328 0.066 0.000 1.148 145 H CA -0.694 55.375 56.048 0.035 0.000 1.215 145 H CB 2.139 31.915 29.762 0.024 0.000 1.529 145 H HN 0.416 nan 8.280 nan 0.000 0.510 146 K N 0.860 121.358 120.400 0.164 0.000 2.482 146 K HA 0.648 4.968 4.320 0.000 0.000 0.257 146 K C -1.273 175.415 176.600 0.148 0.000 0.969 146 K CA -0.881 55.494 56.287 0.147 0.000 0.842 146 K CB 3.414 35.973 32.500 0.097 0.000 1.359 146 K HN 0.193 nan 8.250 nan 0.000 0.441 147 V N 0.311 120.329 119.914 0.172 0.000 3.120 147 V HA 0.750 4.871 4.120 0.000 0.000 0.303 147 V C -1.794 174.408 176.094 0.181 0.000 1.238 147 V CA -0.568 61.827 62.300 0.159 0.000 1.008 147 V CB 2.186 34.088 31.823 0.131 0.000 1.064 147 V HN 0.914 nan 8.190 nan 0.000 0.434 148 A N 4.943 127.848 122.820 0.141 0.000 2.343 148 A HA 0.797 5.117 4.320 0.000 0.000 0.308 148 A C -0.900 176.744 177.584 0.101 0.000 1.092 148 A CA -0.610 51.494 52.037 0.112 0.000 0.751 148 A CB 1.015 20.059 19.000 0.073 0.000 1.203 148 A HN 0.817 nan 8.150 nan 0.000 0.452 149 L N 2.283 123.557 121.223 0.085 0.000 2.453 149 L HA 0.107 4.447 4.340 0.000 0.000 0.272 149 L C 0.270 177.155 176.870 0.025 0.000 1.182 149 L CA -0.171 54.697 54.840 0.045 0.000 0.858 149 L CB 0.403 42.458 42.059 -0.006 0.000 1.120 149 L HN 0.712 nan 8.230 nan 0.000 0.474 150 D N 4.922 125.338 120.400 0.026 0.000 2.304 150 D HA 0.163 4.803 4.640 0.000 0.000 0.250 150 D C -1.814 174.496 176.300 0.017 0.000 1.107 150 D CA -1.835 52.184 54.000 0.030 0.000 0.885 150 D CB 2.112 42.939 40.800 0.046 0.000 1.192 150 D HN 0.210 nan 8.370 nan 0.000 0.436 151 P HA -0.011 nan 4.420 nan 0.000 0.220 151 P C 1.770 179.081 177.300 0.018 0.000 1.152 151 P CA 0.221 63.329 63.100 0.015 0.000 0.812 151 P CB 0.519 32.228 31.700 0.016 0.000 0.792 152 L N -0.585 120.653 121.223 0.024 0.000 1.994 152 L HA -0.040 4.300 4.340 0.000 0.000 0.208 152 L C 0.684 177.569 176.870 0.025 0.000 1.071 152 L CA 1.762 56.618 54.840 0.025 0.000 0.745 152 L CB -0.675 41.402 42.059 0.030 0.000 0.892 152 L HN 0.126 nan 8.230 nan 0.000 0.431 153 T N -3.347 111.223 114.554 0.027 0.000 2.952 153 T HA 0.560 4.910 4.350 0.000 0.000 0.286 153 T C 0.526 175.232 174.700 0.010 0.000 1.024 153 T CA -0.366 61.748 62.100 0.024 0.000 1.029 153 T CB 1.762 70.653 68.868 0.037 0.000 1.094 153 T HN 0.233 nan 8.240 nan 0.000 0.515 154 G N 0.924 109.724 108.800 -0.001 0.000 2.803 154 G HA2 0.514 4.474 3.960 0.000 0.000 0.177 154 G HA3 0.514 4.474 3.960 0.000 0.000 0.177 154 G C -2.414 172.464 174.900 -0.037 0.000 1.629 154 G CA -0.870 44.218 45.100 -0.020 0.000 1.077 154 G HN 0.731 nan 8.290 nan 0.000 0.556 155 P HA 0.420 nan 4.420 nan 0.000 0.290 155 P C -0.828 176.436 177.300 -0.060 0.000 1.275 155 P CA -0.272 62.773 63.100 -0.092 0.000 0.841 155 P CB 1.891 33.431 31.700 -0.266 0.000 1.042 156 M N 2.336 121.890 119.600 -0.075 0.000 2.572 156 M HA 0.310 4.790 4.480 0.000 0.000 0.299 156 M C -2.002 174.227 176.300 -0.117 0.000 1.205 156 M CA -2.552 52.682 55.300 -0.109 0.000 0.876 156 M CB 1.727 34.207 32.600 -0.201 0.000 1.728 156 M HN 0.013 nan 8.290 nan 0.000 0.458 157 P HA -0.188 nan 4.420 nan 0.000 0.216 157 P C 1.394 178.658 177.300 -0.061 0.000 1.150 157 P CA 1.754 64.849 63.100 -0.009 0.000 0.843 157 P CB -0.449 31.274 31.700 0.037 0.000 0.787 158 Y N 0.379 120.673 120.300 -0.010 0.000 2.256 158 Y HA -0.199 4.352 4.550 0.000 0.000 0.288 158 Y C 1.887 177.728 175.900 -0.099 0.000 1.155 158 Y CA 1.072 59.154 58.100 -0.030 0.000 1.203 158 Y CB -2.026 36.434 38.460 0.001 0.000 0.980 158 Y HN 0.061 nan 8.280 nan 0.000 0.530 159 Q N 0.401 119.922 119.800 -0.465 0.000 2.172 159 Q HA -0.008 4.332 4.340 0.000 0.000 0.200 159 Q C 2.495 178.087 176.000 -0.680 0.000 0.964 159 Q CA 1.096 56.611 55.803 -0.480 0.000 0.855 159 Q CB -0.333 28.052 28.738 -0.587 0.000 0.918 159 Q HN 0.715 nan 8.270 nan 0.000 0.444 160 G N 0.880 109.192 108.800 -0.813 0.000 2.408 160 G HA2 -0.185 3.775 3.960 0.000 0.000 0.213 160 G HA3 -0.185 3.775 3.960 0.000 0.000 0.213 160 G C 1.420 176.099 174.900 -0.367 0.000 1.177 160 G CA 0.151 44.762 45.100 -0.814 0.000 0.802 160 G HN 0.125 nan 8.290 nan 0.000 0.533 161 R N 0.328 120.666 120.500 -0.270 0.000 2.094 161 R HA -0.094 4.246 4.340 0.000 0.000 0.239 161 R C 2.419 178.529 176.300 -0.317 0.000 1.137 161 R CA 1.796 57.691 56.100 -0.343 0.000 0.943 161 R CB -0.429 29.826 30.300 -0.076 0.000 0.850 161 R HN 0.543 nan 8.270 nan 0.000 0.433 162 E N 0.395 120.545 120.200 -0.084 0.000 2.095 162 E HA -0.289 4.061 4.350 0.000 0.000 0.212 162 E C 1.807 178.337 176.600 -0.116 0.000 1.044 162 E CA 2.005 58.410 56.400 0.007 0.000 0.857 162 E CB -0.172 29.556 29.700 0.047 0.000 0.764 162 E HN 0.255 nan 8.360 nan 0.000 0.462 163 L N 0.192 121.273 121.223 -0.236 0.000 2.093 163 L HA -0.143 4.197 4.340 0.000 0.000 0.208 163 L C 2.561 179.121 176.870 -0.517 0.000 1.085 163 L CA 1.122 55.796 54.840 -0.277 0.000 0.755 163 L CB -0.421 41.534 42.059 -0.174 0.000 0.904 163 L HN 0.241 nan 8.230 nan 0.000 0.435 164 A N -0.075 122.268 122.820 -0.795 0.000 1.883 164 A HA -0.226 4.094 4.320 0.000 0.000 0.217 164 A C 2.062 179.288 177.584 -0.597 0.000 1.186 164 A CA 1.787 53.215 52.037 -1.015 0.000 0.624 164 A CB -0.822 17.585 19.000 -0.987 0.000 0.822 164 A HN 0.290 nan 8.150 nan 0.000 0.444 165 F N 0.161 119.924 119.950 -0.312 0.000 2.084 165 F HA -0.076 4.451 4.527 0.000 0.000 0.296 165 F C 2.253 177.901 175.800 -0.254 0.000 1.111 165 F CA 1.459 59.324 58.000 -0.226 0.000 1.224 165 F CB -0.581 38.318 39.000 -0.168 0.000 0.991 165 F HN 0.086 nan 8.300 nan 0.000 0.471 166 K N 0.272 120.612 120.400 -0.100 0.000 2.304 166 K HA -0.203 4.117 4.320 0.000 0.000 0.204 166 K C 1.823 178.229 176.600 -0.324 0.000 1.044 166 K CA 1.256 57.358 56.287 -0.308 0.000 0.932 166 K CB -0.604 31.588 32.500 -0.514 0.000 0.735 166 K HN 0.344 nan 8.250 nan 0.000 0.468 167 L N -0.925 120.150 121.223 -0.247 0.000 2.477 167 L HA 0.094 4.434 4.340 0.000 0.000 0.220 167 L C 0.969 177.780 176.870 -0.099 0.000 1.106 167 L CA 0.365 55.106 54.840 -0.164 0.000 0.851 167 L CB 0.208 42.141 42.059 -0.210 0.000 0.994 167 L HN 0.271 nan 8.230 nan 0.000 0.462 168 G N 1.079 109.828 108.800 -0.085 0.000 2.303 168 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 168 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 168 G C -0.227 174.652 174.900 -0.034 0.000 1.106 168 G CA -0.252 44.833 45.100 -0.025 0.000 0.900 168 G HN 0.157 nan 8.290 nan 0.000 0.495 169 L N -1.033 120.142 121.223 -0.081 0.000 2.365 169 L HA 0.935 5.275 4.340 0.000 0.000 0.267 169 L C 0.557 177.408 176.870 -0.032 0.000 1.033 169 L CA -1.017 53.771 54.840 -0.086 0.000 0.802 169 L CB 1.717 43.673 42.059 -0.171 0.000 1.267 169 L HN 0.261 nan 8.230 nan 0.000 0.457 170 E N -0.964 119.224 120.200 -0.020 0.000 2.390 170 E HA 0.492 4.842 4.350 0.000 0.000 0.277 170 E C -0.253 176.350 176.600 0.006 0.000 0.939 170 E CA 0.116 56.529 56.400 0.022 0.000 0.769 170 E CB 2.349 32.068 29.700 0.032 0.000 1.251 170 E HN 0.759 nan 8.360 nan 0.000 0.450 171 G N 2.728 111.544 108.800 0.026 0.000 2.550 171 G HA2 -0.431 3.529 3.960 0.000 0.000 0.277 171 G HA3 -0.431 3.529 3.960 0.000 0.000 0.277 171 G C 0.695 175.593 174.900 -0.003 0.000 1.190 171 G CA 0.756 45.866 45.100 0.016 0.000 0.971 171 G HN 0.680 nan 8.290 nan 0.000 0.559 172 K N 0.529 120.929 120.400 0.000 0.000 2.211 172 K HA 0.141 4.461 4.320 0.000 0.000 0.204 172 K C 2.590 179.186 176.600 -0.007 0.000 1.047 172 K CA 1.767 58.053 56.287 -0.002 0.000 0.935 172 K CB -0.218 32.283 32.500 0.003 0.000 0.728 172 K HN 0.438 nan 8.250 nan 0.000 0.452 173 L N 1.386 122.603 121.223 -0.011 0.000 2.079 173 L HA -0.194 4.147 4.340 0.000 0.000 0.210 173 L C 2.452 179.304 176.870 -0.031 0.000 1.081 173 L CA 1.046 55.882 54.840 -0.007 0.000 0.752 173 L CB -0.526 41.525 42.059 -0.013 0.000 0.896 173 L HN 0.078 nan 8.230 nan 0.000 0.433 174 V N -0.768 119.087 119.914 -0.098 0.000 2.270 174 V HA -0.261 3.859 4.120 0.000 0.000 0.245 174 V C 2.536 178.566 176.094 -0.107 0.000 1.043 174 V CA 1.451 63.625 62.300 -0.209 0.000 1.014 174 V CB -0.726 30.887 31.823 -0.350 0.000 0.645 174 V HN 0.467 nan 8.190 nan 0.000 0.447 175 Q N 0.312 120.074 119.800 -0.063 0.000 2.133 175 Q HA -0.296 4.044 4.340 0.000 0.000 0.208 175 Q C 2.172 178.177 176.000 0.008 0.000 0.991 175 Q CA 2.050 57.839 55.803 -0.023 0.000 0.867 175 Q CB -0.616 28.118 28.738 -0.008 0.000 0.911 175 Q HN 0.731 nan 8.270 nan 0.000 0.417 176 Q N -0.347 119.466 119.800 0.022 0.000 1.942 176 Q HA -0.135 4.205 4.340 0.000 0.000 0.203 176 Q C 2.002 178.041 176.000 0.065 0.000 0.987 176 Q CA 1.146 56.968 55.803 0.031 0.000 0.844 176 Q CB -0.426 28.330 28.738 0.030 0.000 0.911 176 Q HN 0.276 nan 8.270 nan 0.000 0.423 177 F N 1.809 121.706 119.950 -0.089 0.000 2.063 177 F HA -0.370 4.157 4.527 0.000 0.000 0.297 177 F C 2.355 178.108 175.800 -0.078 0.000 1.099 177 F CA 2.199 60.144 58.000 -0.092 0.000 1.220 177 F CB -0.690 38.232 39.000 -0.131 0.000 0.972 177 F HN 0.081 nan 8.300 nan 0.000 0.487 178 T N 0.323 115.015 114.554 0.231 0.000 2.620 178 T HA -0.388 3.962 4.350 0.000 0.000 0.267 178 T C 1.932 176.672 174.700 0.066 0.000 1.044 178 T CA 2.193 64.366 62.100 0.121 0.000 1.161 178 T CB -0.517 68.372 68.868 0.035 0.000 0.862 178 T HN 0.360 nan 8.240 nan 0.000 0.438 179 K N 0.403 120.812 120.400 0.014 0.000 2.034 179 K HA -0.147 4.173 4.320 0.000 0.000 0.214 179 K C 2.296 178.846 176.600 -0.083 0.000 1.051 179 K CA 1.755 58.028 56.287 -0.023 0.000 0.931 179 K CB -0.440 32.046 32.500 -0.023 0.000 0.715 179 K HN 0.289 nan 8.250 nan 0.000 0.446 180 I N 0.430 120.909 120.570 -0.152 0.000 2.127 180 I HA -0.271 3.899 4.170 0.000 0.000 0.241 180 I C 2.239 178.192 176.117 -0.272 0.000 1.075 180 I CA 1.430 62.581 61.300 -0.248 0.000 1.334 180 I CB -0.320 37.452 38.000 -0.381 0.000 1.040 180 I HN 0.257 nan 8.210 nan 0.000 0.405 181 F N 0.895 120.544 119.950 -0.501 0.000 2.065 181 F HA -0.339 4.188 4.527 0.000 0.000 0.298 181 F C 2.445 177.974 175.800 -0.451 0.000 1.112 181 F CA 1.845 59.504 58.000 -0.568 0.000 1.212 181 F CB -0.308 38.398 39.000 -0.491 0.000 0.975 181 F HN -0.041 nan 8.300 nan 0.000 0.476 182 M N 0.959 120.429 119.600 -0.218 0.000 2.073 182 M HA -0.151 4.329 4.480 0.000 0.000 0.258 182 M C 2.586 178.698 176.300 -0.312 0.000 1.070 182 M CA 1.654 56.765 55.300 -0.316 0.000 1.103 182 M CB -2.375 30.183 32.600 -0.070 0.000 1.321 182 M HN 0.386 nan 8.290 nan 0.000 0.405 183 G N 1.177 109.852 108.800 -0.208 0.000 2.721 183 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 183 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 183 G C 1.506 176.261 174.900 -0.241 0.000 1.265 183 G CA 1.536 46.536 45.100 -0.168 0.000 0.796 183 G HN 0.472 nan 8.290 nan 0.000 0.620 184 L N 1.121 122.189 121.223 -0.257 0.000 2.083 184 L HA 0.025 4.365 4.340 0.000 0.000 0.209 184 L C 3.363 180.235 176.870 0.004 0.000 1.083 184 L CA 1.337 56.103 54.840 -0.123 0.000 0.752 184 L CB -0.753 41.330 42.059 0.040 0.000 0.899 184 L HN 0.292 nan 8.230 nan 0.000 0.433 185 A N -0.089 122.559 122.820 -0.286 0.000 1.917 185 A HA -0.263 4.057 4.320 0.000 0.000 0.219 185 A C 2.447 179.986 177.584 -0.076 0.000 1.182 185 A CA 2.687 54.572 52.037 -0.254 0.000 0.633 185 A CB -1.150 17.313 19.000 -0.895 0.000 0.819 185 A HN 0.437 nan 8.150 nan 0.000 0.448 186 T N 0.471 114.935 114.554 -0.149 0.000 2.674 186 T HA -0.108 4.242 4.350 0.000 0.000 0.265 186 T C 1.831 176.497 174.700 -0.057 0.000 1.039 186 T CA 1.453 63.511 62.100 -0.069 0.000 1.150 186 T CB -0.429 68.413 68.868 -0.044 0.000 0.864 186 T HN 0.415 nan 8.240 nan 0.000 0.427 187 I N 0.536 120.957 120.570 -0.249 0.000 2.145 187 I HA -0.244 3.926 4.170 0.000 0.000 0.244 187 I C 2.179 178.233 176.117 -0.106 0.000 1.075 187 I CA 1.732 62.812 61.300 -0.368 0.000 1.332 187 I CB -0.836 36.874 38.000 -0.484 0.000 1.033 187 I HN 0.174 nan 8.210 nan 0.000 0.410 188 F N 1.715 121.576 119.950 -0.148 0.000 2.045 188 F HA -0.302 4.225 4.527 0.000 0.000 0.297 188 F C 2.377 178.127 175.800 -0.083 0.000 1.114 188 F CA 2.105 60.044 58.000 -0.102 0.000 1.207 188 F CB -0.347 38.611 39.000 -0.070 0.000 0.964 188 F HN -0.091 nan 8.300 nan 0.000 0.486 189 L N -0.689 120.708 121.223 0.290 0.000 2.095 189 L HA -0.126 4.214 4.340 0.000 0.000 0.204 189 L C 2.369 179.277 176.870 0.063 0.000 1.080 189 L CA 1.187 56.131 54.840 0.173 0.000 0.759 189 L CB -0.821 41.303 42.059 0.109 0.000 0.914 189 L HN 0.104 nan 8.230 nan 0.000 0.439 190 E N 0.468 120.696 120.200 0.047 0.000 2.118 190 E HA -0.156 4.194 4.350 0.000 0.000 0.195 190 E C 1.196 177.796 176.600 -0.001 0.000 0.992 190 E CA 0.867 57.292 56.400 0.042 0.000 0.804 190 E CB 0.101 29.867 29.700 0.111 0.000 0.741 190 E HN 0.330 nan 8.360 nan 0.000 0.458 191 R N 0.925 121.396 120.500 -0.048 0.000 2.586 191 R HA 0.105 4.445 4.340 0.000 0.000 0.336 191 R C -0.474 175.728 176.300 -0.162 0.000 1.060 191 R CA -0.179 55.864 56.100 -0.096 0.000 1.079 191 R CB -0.373 29.862 30.300 -0.108 0.000 1.317 191 R HN 0.083 nan 8.270 nan 0.000 0.568 192 D N 1.794 122.107 120.400 -0.145 0.000 2.740 192 D HA -0.197 4.443 4.640 0.000 0.000 0.231 192 D C -0.176 175.943 176.300 -0.303 0.000 1.194 192 D CA 0.829 54.724 54.000 -0.175 0.000 0.673 192 D CB -0.551 40.154 40.800 -0.158 0.000 0.995 192 D HN 0.244 nan 8.370 nan 0.000 0.411 193 L N -0.555 120.331 121.223 -0.560 0.000 2.488 193 L HA 0.480 4.820 4.340 0.000 0.000 0.249 193 L C 1.711 178.122 176.870 -0.765 0.000 1.151 193 L CA -0.126 54.294 54.840 -0.700 0.000 0.806 193 L CB 0.611 42.065 42.059 -1.008 0.000 1.261 193 L HN 0.100 nan 8.230 nan 0.000 0.484 194 A N 0.201 122.697 122.820 -0.539 0.000 2.138 194 A HA 0.446 4.766 4.320 0.000 0.000 0.203 194 A C 0.037 177.536 177.584 -0.141 0.000 1.286 194 A CA 0.181 52.063 52.037 -0.259 0.000 0.929 194 A CB 0.552 19.473 19.000 -0.131 0.000 0.975 194 A HN 0.527 nan 8.150 nan 0.000 0.480 195 L N -1.031 120.040 121.223 -0.253 0.000 2.582 195 L HA 0.698 5.038 4.340 0.000 0.000 0.257 195 L C -2.306 174.507 176.870 -0.095 0.000 0.974 195 L CA -0.725 54.077 54.840 -0.063 0.000 0.851 195 L CB 1.798 43.824 42.059 -0.056 0.000 1.424 195 L HN 0.094 nan 8.230 nan 0.000 0.412 196 I N 2.441 123.002 120.570 -0.015 0.000 2.619 196 I HA 0.491 4.661 4.170 0.000 0.000 0.292 196 I C -1.287 174.812 176.117 -0.030 0.000 1.100 196 I CA -0.378 60.908 61.300 -0.023 0.000 1.043 196 I CB 2.167 40.169 38.000 0.004 0.000 1.239 196 I HN 0.711 nan 8.210 nan 0.000 0.420 197 E N 7.218 127.398 120.200 -0.034 0.000 2.361 197 E HA 0.329 4.679 4.350 0.000 0.000 0.270 197 E C -1.581 174.940 176.600 -0.131 0.000 0.911 197 E CA -0.508 55.832 56.400 -0.101 0.000 0.818 197 E CB 1.500 31.181 29.700 -0.031 0.000 1.332 197 E HN 0.463 nan 8.360 nan 0.000 0.402 198 I N 4.321 124.742 120.570 -0.249 0.000 2.281 198 I HA 0.274 4.444 4.170 0.000 0.000 0.293 198 I C -0.241 175.661 176.117 -0.358 0.000 1.085 198 I CA -0.389 60.782 61.300 -0.216 0.000 1.257 198 I CB 0.194 38.055 38.000 -0.232 0.000 1.430 198 I HN 0.420 nan 8.210 nan 0.000 0.489 199 N N 9.341 127.922 118.700 -0.198 0.000 2.594 199 N HA 0.438 5.178 4.740 0.000 0.000 0.280 199 N C -3.051 172.463 175.510 0.007 0.000 1.156 199 N CA -1.188 51.797 53.050 -0.109 0.000 0.831 199 N CB 2.470 40.956 38.487 -0.001 0.000 1.379 199 N HN 0.151 nan 8.380 nan 0.000 0.536 200 P HA 0.365 nan 4.420 nan 0.000 0.292 200 P C -0.917 176.378 177.300 -0.008 0.000 1.300 200 P CA -0.851 62.262 63.100 0.022 0.000 0.900 200 P CB 1.545 33.275 31.700 0.051 0.000 1.139 201 L N 3.099 124.316 121.223 -0.010 0.000 2.305 201 L HA 0.464 4.804 4.340 0.000 0.000 0.281 201 L C -0.806 176.077 176.870 0.021 0.000 1.085 201 L CA -0.358 54.470 54.840 -0.019 0.000 0.813 201 L CB 0.746 42.799 42.059 -0.011 0.000 1.157 201 L HN 0.100 nan 8.230 nan 0.000 0.436 202 V N 6.150 126.071 119.914 0.012 0.000 2.864 202 V HA 0.504 4.624 4.120 0.000 0.000 0.314 202 V C -0.252 175.858 176.094 0.026 0.000 1.073 202 V CA -0.641 61.674 62.300 0.025 0.000 0.956 202 V CB 2.266 34.101 31.823 0.019 0.000 1.023 202 V HN 0.687 nan 8.190 nan 0.000 0.435 203 I N 3.074 123.662 120.570 0.031 0.000 2.339 203 I HA 0.387 4.557 4.170 0.000 0.000 0.290 203 I C 0.506 176.633 176.117 0.018 0.000 0.994 203 I CA -0.020 61.296 61.300 0.026 0.000 1.191 203 I CB 2.082 40.100 38.000 0.029 0.000 1.343 203 I HN 0.800 nan 8.210 nan 0.000 0.458 204 T N 1.634 116.195 114.554 0.012 0.000 2.918 204 T HA 0.333 4.683 4.350 0.000 0.000 0.283 204 T C 1.020 175.723 174.700 0.006 0.000 1.001 204 T CA -0.762 61.343 62.100 0.007 0.000 1.041 204 T CB 1.698 70.568 68.868 0.004 0.000 1.028 204 T HN 0.461 nan 8.240 nan 0.000 0.511 205 K N 0.554 120.956 120.400 0.003 0.000 2.034 205 K HA -0.199 4.121 4.320 0.000 0.000 0.214 205 K C 2.297 178.897 176.600 0.001 0.000 1.051 205 K CA 1.882 58.170 56.287 0.001 0.000 0.931 205 K CB -0.393 32.105 32.500 -0.002 0.000 0.715 205 K HN 0.604 nan 8.250 nan 0.000 0.446 206 Q N -0.646 119.153 119.800 -0.001 0.000 2.585 206 Q HA 0.006 4.346 4.340 0.000 0.000 0.219 206 Q C 0.706 176.707 176.000 0.002 0.000 0.984 206 Q CA 1.156 56.959 55.803 -0.001 0.000 0.915 206 Q CB -0.250 28.487 28.738 -0.002 0.000 0.967 206 Q HN 0.498 nan 8.270 nan 0.000 0.530 207 G N 0.326 109.129 108.800 0.004 0.000 2.289 207 G HA2 -0.201 3.759 3.960 0.000 0.000 0.280 207 G HA3 -0.201 3.759 3.960 0.000 0.000 0.280 207 G C -0.881 174.023 174.900 0.008 0.000 1.089 207 G CA 0.178 45.282 45.100 0.007 0.000 0.939 207 G HN 0.245 nan 8.290 nan 0.000 0.499 208 D N -0.856 119.548 120.400 0.008 0.000 2.477 208 D HA 0.599 5.240 4.640 0.000 0.000 0.234 208 D C 0.344 176.650 176.300 0.011 0.000 1.048 208 D CA -0.570 53.435 54.000 0.008 0.000 0.959 208 D CB 1.550 42.352 40.800 0.003 0.000 1.408 208 D HN 0.132 nan 8.370 nan 0.000 0.496 209 L N 1.589 122.818 121.223 0.010 0.000 2.307 209 L HA 0.588 4.928 4.340 0.000 0.000 0.282 209 L C -0.220 176.641 176.870 -0.015 0.000 1.051 209 L CA -0.456 54.389 54.840 0.008 0.000 0.804 209 L CB 1.160 43.226 42.059 0.012 0.000 1.197 209 L HN 0.238 nan 8.230 nan 0.000 0.431 210 I N 2.048 122.606 120.570 -0.020 0.000 2.753 210 I HA 0.160 4.331 4.170 0.000 0.000 0.291 210 I C -0.810 175.285 176.117 -0.036 0.000 1.425 210 I CA -0.589 60.693 61.300 -0.030 0.000 1.039 210 I CB 2.012 40.007 38.000 -0.008 0.000 1.349 210 I HN 0.605 nan 8.210 nan 0.000 0.430 211 C N 7.141 126.407 119.300 -0.058 0.000 2.551 211 C HA 0.121 4.581 4.460 0.000 0.000 0.369 211 C C 1.668 176.678 174.990 0.034 0.000 1.154 211 C CA -0.589 58.399 59.018 -0.050 0.000 1.456 211 C CB -1.374 26.266 27.740 -0.167 0.000 2.037 211 C HN 0.715 nan 8.230 nan 0.000 0.547 212 L N 1.409 122.644 121.223 0.021 0.000 2.191 212 L HA 0.029 4.370 4.340 0.000 0.000 0.212 212 L C 0.819 177.725 176.870 0.060 0.000 1.103 212 L CA 2.014 56.877 54.840 0.038 0.000 0.769 212 L CB -0.316 41.760 42.059 0.028 0.000 0.908 212 L HN 0.721 nan 8.230 nan 0.000 0.438 213 D N -2.313 118.127 120.400 0.068 0.000 2.583 213 D HA 0.579 5.219 4.640 0.000 0.000 0.248 213 D C -0.940 175.442 176.300 0.138 0.000 1.209 213 D CA 0.141 54.191 54.000 0.082 0.000 0.848 213 D CB 2.199 43.027 40.800 0.047 0.000 1.431 213 D HN -0.005 nan 8.370 nan 0.000 0.436 214 G N 0.654 109.527 108.800 0.123 0.000 2.719 214 G HA2 0.560 4.520 3.960 0.000 0.000 0.298 214 G HA3 0.560 4.520 3.960 0.000 0.000 0.298 214 G C -1.587 173.320 174.900 0.012 0.000 1.411 214 G CA -0.632 44.567 45.100 0.165 0.000 0.991 214 G HN 0.402 nan 8.290 nan 0.000 0.509 215 K N 2.004 122.409 120.400 0.007 0.000 2.581 215 K HA 0.659 4.979 4.320 0.000 0.000 0.249 215 K C -1.206 175.342 176.600 -0.087 0.000 0.966 215 K CA -0.700 55.547 56.287 -0.065 0.000 0.811 215 K CB 1.361 33.831 32.500 -0.050 0.000 1.223 215 K HN 0.439 nan 8.250 nan 0.000 0.438 216 L N 1.831 122.958 121.223 -0.160 0.000 2.283 216 L HA 0.826 5.166 4.340 0.000 0.000 0.259 216 L C 0.004 176.741 176.870 -0.222 0.000 1.027 216 L CA -1.500 53.232 54.840 -0.180 0.000 0.828 216 L CB 2.332 44.268 42.059 -0.205 0.000 1.380 216 L HN 0.822 nan 8.230 nan 0.000 0.425 217 G N -0.048 108.617 108.800 -0.225 0.000 2.701 217 G HA2 0.713 4.673 3.960 0.000 0.000 0.300 217 G HA3 0.713 4.673 3.960 0.000 0.000 0.300 217 G C -1.585 173.168 174.900 -0.246 0.000 1.410 217 G CA -0.305 44.661 45.100 -0.223 0.000 1.014 217 G HN 0.773 nan 8.290 nan 0.000 0.509 218 A N 1.354 124.046 122.820 -0.215 0.000 2.330 218 A HA 0.721 5.041 4.320 0.000 0.000 0.329 218 A C -0.598 176.886 177.584 -0.167 0.000 1.135 218 A CA -0.633 51.273 52.037 -0.217 0.000 0.817 218 A CB 1.630 20.515 19.000 -0.192 0.000 1.269 218 A HN 0.595 nan 8.150 nan 0.000 0.469 219 D N 1.337 121.639 120.400 -0.164 0.000 2.359 219 D HA 0.337 4.977 4.640 0.000 0.000 0.250 219 D C 1.546 177.801 176.300 -0.074 0.000 1.264 219 D CA 0.971 54.908 54.000 -0.104 0.000 0.911 219 D CB 0.640 41.389 40.800 -0.084 0.000 1.056 219 D HN 0.544 nan 8.370 nan 0.000 0.499 220 G N 4.464 113.234 108.800 -0.050 0.000 2.606 220 G HA2 -0.401 3.559 3.960 0.000 0.000 0.221 220 G HA3 -0.401 3.559 3.960 0.000 0.000 0.221 220 G C 1.473 176.387 174.900 0.023 0.000 1.152 220 G CA 0.580 45.670 45.100 -0.017 0.000 0.765 220 G HN 0.516 nan 8.290 nan 0.000 0.595 221 N N 1.071 119.795 118.700 0.039 0.000 2.348 221 N HA -0.029 4.711 4.740 0.000 0.000 0.185 221 N C 1.947 177.550 175.510 0.156 0.000 1.019 221 N CA 1.164 54.280 53.050 0.111 0.000 0.880 221 N CB -0.280 38.271 38.487 0.107 0.000 0.965 221 N HN 0.423 nan 8.380 nan 0.000 0.437 222 A N -0.090 122.714 122.820 -0.026 0.000 2.348 222 A HA 0.241 4.561 4.320 0.000 0.000 0.224 222 A C 1.960 179.268 177.584 -0.459 0.000 1.227 222 A CA -0.279 51.582 52.037 -0.294 0.000 0.885 222 A CB -0.155 18.643 19.000 -0.337 0.000 0.933 222 A HN 0.118 nan 8.150 nan 0.000 0.506 223 L N -0.506 120.623 121.223 -0.157 0.000 2.054 223 L HA -0.298 4.042 4.340 0.000 0.000 0.220 223 L C 2.531 179.340 176.870 -0.101 0.000 1.081 223 L CA 2.274 57.052 54.840 -0.103 0.000 0.780 223 L CB -1.096 40.954 42.059 -0.014 0.000 0.893 223 L HN 0.748 nan 8.230 nan 0.000 0.438 224 F N 1.912 121.852 119.950 -0.017 0.000 2.411 224 F HA -0.211 4.316 4.527 0.000 0.000 0.299 224 F C 1.999 177.792 175.800 -0.011 0.000 1.077 224 F CA 1.294 59.286 58.000 -0.013 0.000 1.439 224 F CB -0.675 38.318 39.000 -0.011 0.000 1.085 224 F HN 0.159 nan 8.300 nan 0.000 0.564 225 R N -0.657 119.361 120.500 -0.804 0.000 2.572 225 R HA 0.304 4.644 4.340 0.000 0.000 0.370 225 R C -0.308 175.816 176.300 -0.294 0.000 1.005 225 R CA -0.289 55.494 56.100 -0.528 0.000 1.146 225 R CB -0.121 29.772 30.300 -0.679 0.000 1.390 225 R HN 0.190 nan 8.270 nan 0.000 0.553 226 Q N 1.246 120.907 119.800 -0.230 0.000 2.965 226 Q HA 0.252 4.592 4.340 0.000 0.000 0.288 226 Q C -2.210 173.739 176.000 -0.085 0.000 0.974 226 Q CA -2.036 53.682 55.803 -0.141 0.000 0.849 226 Q CB 1.849 30.498 28.738 -0.149 0.000 1.280 226 Q HN 0.082 nan 8.270 nan 0.000 0.441 227 P HA -0.131 nan 4.420 nan 0.000 0.220 227 P C 0.483 177.766 177.300 -0.029 0.000 1.148 227 P CA 1.035 64.116 63.100 -0.031 0.000 0.803 227 P CB 0.588 32.278 31.700 -0.017 0.000 0.782 228 D N -0.249 120.131 120.400 -0.034 0.000 2.097 228 D HA -0.099 4.541 4.640 0.000 0.000 0.195 228 D C 2.159 178.437 176.300 -0.035 0.000 0.989 228 D CA 0.964 54.948 54.000 -0.027 0.000 0.827 228 D CB -0.852 39.935 40.800 -0.022 0.000 0.966 228 D HN 0.154 nan 8.370 nan 0.000 0.456 229 L N 0.209 121.401 121.223 -0.053 0.000 2.017 229 L HA -0.155 4.185 4.340 0.000 0.000 0.208 229 L C 2.601 179.441 176.870 -0.051 0.000 1.073 229 L CA 0.965 55.765 54.840 -0.066 0.000 0.745 229 L CB -0.437 41.567 42.059 -0.092 0.000 0.894 229 L HN -0.002 nan 8.230 nan 0.000 0.432 230 R N 0.392 120.866 120.500 -0.043 0.000 2.133 230 R HA -0.225 4.116 4.340 0.000 0.000 0.245 230 R C 2.241 178.534 176.300 -0.012 0.000 1.137 230 R CA 1.863 57.948 56.100 -0.025 0.000 0.947 230 R CB -0.108 30.182 30.300 -0.017 0.000 0.865 230 R HN 0.275 nan 8.270 nan 0.000 0.437 231 E N -0.196 119.998 120.200 -0.009 0.000 2.268 231 E HA -0.187 4.163 4.350 0.000 0.000 0.195 231 E C 1.709 178.314 176.600 0.009 0.000 0.995 231 E CA 1.046 57.448 56.400 0.003 0.000 0.836 231 E CB -0.066 29.638 29.700 0.006 0.000 0.763 231 E HN 0.456 nan 8.360 nan 0.000 0.491 232 M N 0.369 119.967 119.600 -0.004 0.000 2.618 232 M HA -0.024 4.456 4.480 0.000 0.000 0.240 232 M C 1.001 177.311 176.300 0.017 0.000 1.123 232 M CA 0.091 55.391 55.300 -0.000 0.000 1.060 232 M CB 0.213 32.785 32.600 -0.046 0.000 1.535 232 M HN -0.169 nan 8.290 nan 0.000 0.507 233 R N 0.899 121.408 120.500 0.014 0.000 2.640 233 R HA -0.081 4.259 4.340 0.000 0.000 0.270 233 R C -0.759 175.578 176.300 0.060 0.000 1.024 233 R CA 0.656 56.774 56.100 0.031 0.000 1.085 233 R CB 0.327 30.639 30.300 0.019 0.000 0.963 233 R HN -0.050 nan 8.270 nan 0.000 0.426 234 D N 2.705 123.156 120.400 0.084 0.000 2.551 234 D HA 0.082 4.722 4.640 0.000 0.000 0.294 234 D C 0.585 176.881 176.300 -0.006 0.000 1.201 234 D CA -0.217 53.812 54.000 0.047 0.000 0.941 234 D CB 0.846 41.679 40.800 0.055 0.000 0.995 234 D HN 0.527 nan 8.370 nan 0.000 0.502 235 Q N 0.284 120.094 119.800 0.016 0.000 2.290 235 Q HA -0.231 4.109 4.340 0.000 0.000 0.211 235 Q C 1.767 177.762 176.000 -0.008 0.000 0.991 235 Q CA 1.501 57.310 55.803 0.010 0.000 0.893 235 Q CB -0.330 28.419 28.738 0.017 0.000 0.913 235 Q HN 0.533 nan 8.270 nan 0.000 0.428 236 S N 0.240 115.930 115.700 -0.016 0.000 2.465 236 S HA -0.146 4.324 4.470 0.000 0.000 0.241 236 S C 1.682 176.250 174.600 -0.054 0.000 1.000 236 S CA 0.830 59.018 58.200 -0.021 0.000 0.964 236 S CB 0.084 63.279 63.200 -0.008 0.000 0.763 236 S HN 0.226 nan 8.310 nan 0.000 0.512 237 Q N 1.214 120.942 119.800 -0.119 0.000 2.424 237 Q HA 0.247 4.587 4.340 0.000 0.000 0.204 237 Q C 0.797 176.757 176.000 -0.065 0.000 0.933 237 Q CA 0.464 56.157 55.803 -0.183 0.000 0.929 237 Q CB 0.128 28.516 28.738 -0.583 0.000 1.037 237 Q HN 0.963 nan 8.270 nan 0.000 0.511 238 E N -0.352 119.837 120.200 -0.018 0.000 2.355 238 E HA 0.221 4.571 4.350 0.000 0.000 0.261 238 E C -0.753 175.865 176.600 0.030 0.000 0.943 238 E CA -0.782 55.630 56.400 0.019 0.000 0.806 238 E CB 0.953 30.676 29.700 0.038 0.000 1.286 238 E HN -0.224 nan 8.360 nan 0.000 0.424 239 D N 1.786 122.217 120.400 0.052 0.000 2.349 239 D HA 0.023 4.663 4.640 0.000 0.000 0.266 239 D C -1.421 174.914 176.300 0.058 0.000 1.293 239 D CA -1.916 52.124 54.000 0.066 0.000 0.926 239 D CB 0.973 41.839 40.800 0.111 0.000 1.090 239 D HN 0.112 nan 8.370 nan 0.000 0.502 240 P HA -0.201 nan 4.420 nan 0.000 0.218 240 P C 1.310 178.614 177.300 0.006 0.000 1.150 240 P CA 1.205 64.317 63.100 0.020 0.000 0.841 240 P CB 0.236 31.942 31.700 0.009 0.000 0.784 241 R N 0.109 120.596 120.500 -0.021 0.000 2.083 241 R HA -0.146 4.195 4.340 0.000 0.000 0.237 241 R C 2.435 178.706 176.300 -0.048 0.000 1.137 241 R CA 1.668 57.698 56.100 -0.118 0.000 0.951 241 R CB -0.712 29.428 30.300 -0.266 0.000 0.851 241 R HN 0.336 nan 8.270 nan 0.000 0.434 242 E N -0.018 120.230 120.200 0.080 0.000 2.187 242 E HA -0.260 4.091 4.350 0.000 0.000 0.199 242 E C 1.920 178.582 176.600 0.103 0.000 1.004 242 E CA 1.329 57.826 56.400 0.161 0.000 0.813 242 E CB -0.172 29.634 29.700 0.176 0.000 0.736 242 E HN 0.433 nan 8.360 nan 0.000 0.468 243 A N 1.255 124.114 122.820 0.067 0.000 1.897 243 A HA -0.187 4.133 4.320 0.000 0.000 0.215 243 A C 2.092 179.716 177.584 0.067 0.000 1.181 243 A CA 0.960 53.033 52.037 0.059 0.000 0.620 243 A CB -0.264 18.762 19.000 0.043 0.000 0.821 243 A HN 0.142 nan 8.150 nan 0.000 0.443 244 Q N -0.293 119.540 119.800 0.055 0.000 2.061 244 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 244 Q C 2.465 178.556 176.000 0.152 0.000 0.984 244 Q CA 1.506 57.364 55.803 0.092 0.000 0.846 244 Q CB -0.488 28.271 28.738 0.034 0.000 0.902 244 Q HN 0.662 nan 8.270 nan 0.000 0.421 245 A N 1.600 124.481 122.820 0.101 0.000 1.884 245 A HA -0.246 4.074 4.320 0.000 0.000 0.219 245 A C 2.402 180.094 177.584 0.179 0.000 1.197 245 A CA 2.111 54.234 52.037 0.144 0.000 0.637 245 A CB -1.033 18.062 19.000 0.160 0.000 0.827 245 A HN 0.443 nan 8.150 nan 0.000 0.450 246 A N -1.191 121.709 122.820 0.134 0.000 1.940 246 A HA -0.252 4.068 4.320 0.000 0.000 0.219 246 A C 2.040 179.664 177.584 0.067 0.000 1.176 246 A CA 1.775 53.871 52.037 0.098 0.000 0.631 246 A CB -0.598 18.445 19.000 0.072 0.000 0.814 246 A HN 0.676 nan 8.150 nan 0.000 0.446 247 Q N -2.750 117.095 119.800 0.075 0.000 2.508 247 Q HA -0.142 4.198 4.340 0.000 0.000 0.214 247 Q C -0.240 175.620 176.000 -0.233 0.000 0.979 247 Q CA 0.658 56.432 55.803 -0.047 0.000 0.911 247 Q CB -0.082 28.643 28.738 -0.022 0.000 0.969 247 Q HN 0.872 nan 8.270 nan 0.000 0.504 248 W N 0.345 121.650 121.300 0.008 0.000 1.340 248 W HA 0.245 4.905 4.660 0.000 0.000 0.301 248 W C -0.592 175.932 176.519 0.008 0.000 0.834 248 W CA -0.539 56.810 57.345 0.006 0.000 2.473 248 W CB 0.436 29.896 29.460 0.001 0.000 1.837 248 W HN 0.016 nan 8.180 nan 0.000 0.528 249 E N 0.754 121.028 120.200 0.124 0.000 2.257 249 E HA -0.238 4.112 4.350 0.000 0.000 0.224 249 E C -0.357 176.316 176.600 0.122 0.000 1.286 249 E CA 0.549 57.008 56.400 0.099 0.000 0.716 249 E CB -1.317 28.425 29.700 0.069 0.000 1.159 249 E HN 0.386 nan 8.360 nan 0.000 0.367 250 L N 0.128 121.440 121.223 0.149 0.000 2.333 250 L HA 0.456 4.796 4.340 0.000 0.000 0.269 250 L C 0.270 177.229 176.870 0.149 0.000 1.010 250 L CA -1.116 53.801 54.840 0.128 0.000 0.818 250 L CB 1.418 43.552 42.059 0.125 0.000 1.306 250 L HN -0.074 nan 8.230 nan 0.000 0.430 251 N N 1.755 120.544 118.700 0.149 0.000 2.707 251 N HA 0.239 4.979 4.740 0.000 0.000 0.235 251 N C -1.327 174.380 175.510 0.328 0.000 1.028 251 N CA -0.262 52.934 53.050 0.242 0.000 0.906 251 N CB 0.925 39.591 38.487 0.299 0.000 1.131 251 N HN 0.437 nan 8.380 nan 0.000 0.509 252 Y N 1.299 121.707 120.300 0.180 0.000 2.420 252 Y HA 0.608 5.158 4.550 0.000 0.000 0.334 252 Y C -0.674 175.353 175.900 0.211 0.000 1.094 252 Y CA -0.634 57.576 58.100 0.184 0.000 1.126 252 Y CB 1.222 39.740 38.460 0.096 0.000 1.217 252 Y HN 0.114 nan 8.280 nan 0.000 0.462 253 V N 4.913 124.546 119.914 -0.469 0.000 2.655 253 V HA 0.605 4.725 4.120 0.000 0.000 0.301 253 V C -0.711 174.971 176.094 -0.687 0.000 1.082 253 V CA -0.874 61.220 62.300 -0.343 0.000 0.899 253 V CB 1.406 33.131 31.823 -0.165 0.000 1.014 253 V HN 0.994 nan 8.190 nan 0.000 0.429 254 A N 4.927 127.553 122.820 -0.323 0.000 2.327 254 A HA 0.866 5.186 4.320 0.000 0.000 0.283 254 A C -0.676 176.868 177.584 -0.066 0.000 1.127 254 A CA -0.042 51.904 52.037 -0.151 0.000 0.810 254 A CB 0.738 19.877 19.000 0.231 0.000 1.066 254 A HN 0.620 nan 8.150 nan 0.000 0.492 255 L N 0.251 121.450 121.223 -0.039 0.000 2.535 255 L HA 0.529 4.869 4.340 0.000 0.000 0.259 255 L C 1.026 177.905 176.870 0.015 0.000 1.263 255 L CA -0.043 54.789 54.840 -0.014 0.000 1.282 255 L CB 0.459 42.508 42.059 -0.018 0.000 1.901 255 L HN 0.776 nan 8.230 nan 0.000 0.572 256 D N -1.423 118.986 120.400 0.015 0.000 2.431 256 D HA 0.150 4.790 4.640 0.000 0.000 0.227 256 D C 0.898 177.214 176.300 0.027 0.000 1.030 256 D CA 0.626 54.640 54.000 0.023 0.000 0.897 256 D CB 0.456 41.268 40.800 0.020 0.000 1.058 256 D HN 0.537 nan 8.370 nan 0.000 0.500 257 G N 0.446 109.261 108.800 0.025 0.000 2.418 257 G HA2 -0.031 3.929 3.960 0.000 0.000 0.276 257 G HA3 -0.031 3.929 3.960 0.000 0.000 0.276 257 G C 0.634 175.554 174.900 0.034 0.000 1.442 257 G CA 0.373 45.490 45.100 0.028 0.000 1.066 257 G HN 0.407 nan 8.290 nan 0.000 0.553 258 N N -2.226 116.494 118.700 0.034 0.000 2.171 258 N HA 0.258 4.999 4.740 0.000 0.000 0.212 258 N C -0.300 175.234 175.510 0.040 0.000 1.184 258 N CA -0.257 52.816 53.050 0.037 0.000 0.888 258 N CB 0.537 39.044 38.487 0.033 0.000 1.038 258 N HN 0.252 nan 8.380 nan 0.000 0.517 259 I N 1.255 121.848 120.570 0.038 0.000 2.382 259 I HA 0.373 4.544 4.170 0.000 0.000 0.285 259 I C 0.378 176.517 176.117 0.036 0.000 1.007 259 I CA -0.940 60.383 61.300 0.038 0.000 1.142 259 I CB 1.670 39.691 38.000 0.035 0.000 1.289 259 I HN 0.071 nan 8.210 nan 0.000 0.453 260 G N 5.337 114.163 108.800 0.043 0.000 2.365 260 G HA2 0.349 4.310 3.960 0.000 0.000 0.249 260 G HA3 0.349 4.310 3.960 0.000 0.000 0.249 260 G C -0.516 174.386 174.900 0.002 0.000 1.288 260 G CA -0.024 45.097 45.100 0.035 0.000 0.887 260 G HN 0.636 nan 8.290 nan 0.000 0.524 261 C N 2.617 121.904 119.300 -0.022 0.000 2.493 261 C HA 0.789 5.250 4.460 0.000 0.000 0.326 261 C C 0.193 175.117 174.990 -0.111 0.000 1.200 261 C CA -0.664 58.319 59.018 -0.058 0.000 1.739 261 C CB 1.205 28.912 27.740 -0.055 0.000 2.300 261 C HN 0.823 nan 8.230 nan 0.000 0.500 262 M N 3.539 123.053 119.600 -0.143 0.000 2.149 262 M HA 0.690 5.170 4.480 0.000 0.000 0.273 262 M C -1.975 174.231 176.300 -0.157 0.000 0.972 262 M CA -0.011 55.175 55.300 -0.190 0.000 0.984 262 M CB 0.965 33.398 32.600 -0.278 0.000 1.699 262 M HN 0.544 nan 8.290 nan 0.000 0.462 263 V N 3.386 123.195 119.914 -0.175 0.000 3.130 263 V HA 0.493 4.613 4.120 0.000 0.000 0.310 263 V C -0.545 175.476 176.094 -0.123 0.000 1.158 263 V CA -0.926 61.297 62.300 -0.128 0.000 1.029 263 V CB 2.447 34.196 31.823 -0.124 0.000 1.057 263 V HN 0.850 nan 8.190 nan 0.000 0.436 264 N N 2.049 120.711 118.700 -0.063 0.000 2.949 264 N HA 0.485 5.225 4.740 0.000 0.000 0.243 264 N C -0.270 175.219 175.510 -0.035 0.000 1.113 264 N CA 0.694 53.722 53.050 -0.037 0.000 0.980 264 N CB 0.996 39.488 38.487 0.009 0.000 1.256 264 N HN 1.218 nan 8.380 nan 0.000 0.508 265 G N 0.895 109.660 108.800 -0.058 0.000 3.014 265 G HA2 0.088 4.048 3.960 0.000 0.000 0.683 265 G HA3 0.088 4.048 3.960 0.000 0.000 0.683 265 G C 0.484 175.367 174.900 -0.029 0.000 1.271 265 G CA -0.314 44.766 45.100 -0.034 0.000 0.843 265 G HN 0.604 nan 8.290 nan 0.000 0.612 266 A N 1.254 124.100 122.820 0.043 0.000 1.892 266 A HA 0.202 4.522 4.320 0.000 0.000 0.218 266 A C 2.866 180.548 177.584 0.163 0.000 1.188 266 A CA 3.041 55.188 52.037 0.183 0.000 0.631 266 A CB -0.978 18.172 19.000 0.251 0.000 0.822 266 A HN 2.388 nan 8.150 nan 0.000 0.447 267 G N -0.181 108.664 108.800 0.075 0.000 2.587 267 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 267 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 267 G C 1.572 176.497 174.900 0.041 0.000 1.240 267 G CA 1.107 46.235 45.100 0.046 0.000 0.794 267 G HN 0.419 nan 8.290 nan 0.000 0.580 268 L N 0.731 121.956 121.223 0.003 0.000 1.991 268 L HA -0.266 4.074 4.340 0.000 0.000 0.221 268 L C 3.506 180.384 176.870 0.012 0.000 1.079 268 L CA 1.664 56.501 54.840 -0.004 0.000 0.778 268 L CB -0.672 41.373 42.059 -0.022 0.000 0.893 268 L HN 0.373 nan 8.230 nan 0.000 0.437 269 A N -0.116 122.694 122.820 -0.016 0.000 1.881 269 A HA -0.334 3.986 4.320 0.000 0.000 0.219 269 A C 2.222 179.869 177.584 0.105 0.000 1.215 269 A CA 2.698 54.702 52.037 -0.055 0.000 0.648 269 A CB -0.679 18.117 19.000 -0.341 0.000 0.832 269 A HN 0.465 nan 8.150 nan 0.000 0.455 270 M N -1.116 118.613 119.600 0.214 0.000 2.067 270 M HA -0.107 4.373 4.480 0.000 0.000 0.260 270 M C 2.435 178.789 176.300 0.090 0.000 1.069 270 M CA 1.664 57.068 55.300 0.173 0.000 1.117 270 M CB -1.130 31.547 32.600 0.128 0.000 1.334 270 M HN 0.513 nan 8.290 nan 0.000 0.407 271 G N 0.169 109.008 108.800 0.065 0.000 2.469 271 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 271 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 271 G C 1.468 176.397 174.900 0.048 0.000 1.136 271 G CA 1.676 46.803 45.100 0.045 0.000 0.759 271 G HN 0.423 nan 8.290 nan 0.000 0.562 272 T N 1.397 115.978 114.554 0.045 0.000 2.708 272 T HA -0.105 4.246 4.350 0.000 0.000 0.266 272 T C 2.545 177.274 174.700 0.048 0.000 1.037 272 T CA 1.512 63.637 62.100 0.041 0.000 1.146 272 T CB -0.244 68.635 68.868 0.018 0.000 0.865 272 T HN 0.243 nan 8.240 nan 0.000 0.435 273 M N 1.245 120.876 119.600 0.052 0.000 2.082 273 M HA -0.146 4.334 4.480 0.000 0.000 0.258 273 M C 2.077 178.409 176.300 0.053 0.000 1.069 273 M CA 1.573 56.905 55.300 0.054 0.000 1.102 273 M CB -0.639 32.004 32.600 0.072 0.000 1.336 273 M HN 0.106 nan 8.290 nan 0.000 0.404 274 D N 0.740 121.170 120.400 0.051 0.000 2.087 274 D HA -0.165 4.475 4.640 0.000 0.000 0.192 274 D C 1.819 178.148 176.300 0.050 0.000 0.993 274 D CA 1.313 55.338 54.000 0.041 0.000 0.828 274 D CB -0.515 40.305 40.800 0.033 0.000 0.968 274 D HN 0.321 nan 8.370 nan 0.000 0.448 275 I N 0.267 120.879 120.570 0.071 0.000 2.315 275 I HA -0.251 3.919 4.170 0.000 0.000 0.251 275 I C 2.108 178.337 176.117 0.187 0.000 1.125 275 I CA 0.927 62.299 61.300 0.120 0.000 1.392 275 I CB 0.168 38.246 38.000 0.130 0.000 1.065 275 I HN -0.153 nan 8.210 nan 0.000 0.424 276 V N 0.524 120.515 119.914 0.128 0.000 2.283 276 V HA -0.272 3.849 4.120 0.000 0.000 0.243 276 V C 2.517 178.674 176.094 0.106 0.000 1.039 276 V CA 2.070 64.452 62.300 0.137 0.000 1.016 276 V CB -0.611 31.260 31.823 0.080 0.000 0.650 276 V HN 0.417 nan 8.190 nan 0.000 0.449 277 K N -0.423 120.013 120.400 0.059 0.000 2.127 277 K HA -0.259 4.061 4.320 0.000 0.000 0.208 277 K C 2.166 178.767 176.600 0.002 0.000 1.047 277 K CA 1.730 58.036 56.287 0.031 0.000 0.927 277 K CB -0.328 32.182 32.500 0.017 0.000 0.716 277 K HN 0.267 nan 8.250 nan 0.000 0.450 278 L N 1.570 122.783 121.223 -0.017 0.000 2.010 278 L HA -0.229 4.111 4.340 0.000 0.000 0.219 278 L C 0.953 177.659 176.870 -0.274 0.000 1.077 278 L CA 2.026 56.782 54.840 -0.139 0.000 0.773 278 L CB -1.136 40.830 42.059 -0.155 0.000 0.892 278 L HN 0.288 nan 8.230 nan 0.000 0.436 279 H N -0.213 118.864 119.070 0.012 0.000 2.930 279 H HA 0.374 4.930 4.556 0.000 0.000 0.307 279 H C 1.407 176.741 175.328 0.011 0.000 1.247 279 H CA 0.554 56.609 56.048 0.011 0.000 1.181 279 H CB -0.870 28.899 29.762 0.012 0.000 1.390 279 H HN 0.518 nan 8.280 nan 0.000 0.549 280 G N -0.070 108.749 108.800 0.030 0.000 2.180 280 G HA2 -0.284 3.676 3.960 0.000 0.000 0.263 280 G HA3 -0.284 3.676 3.960 0.000 0.000 0.263 280 G C 0.820 175.747 174.900 0.045 0.000 0.989 280 G CA 0.213 45.331 45.100 0.031 0.000 0.692 280 G HN 0.786 nan 8.290 nan 0.000 0.526 281 G N -1.068 107.767 108.800 0.059 0.000 2.562 281 G HA2 0.531 4.491 3.960 0.000 0.000 0.275 281 G HA3 0.531 4.491 3.960 0.000 0.000 0.275 281 G C -0.343 174.579 174.900 0.037 0.000 1.196 281 G CA -0.137 44.994 45.100 0.052 0.000 0.908 281 G HN 0.252 nan 8.290 nan 0.000 0.524 282 E N 0.946 121.166 120.200 0.034 0.000 2.437 282 E HA 0.366 4.716 4.350 0.000 0.000 0.238 282 E C -2.335 174.282 176.600 0.029 0.000 0.969 282 E CA -2.493 53.924 56.400 0.028 0.000 0.759 282 E CB 1.383 31.098 29.700 0.026 0.000 1.283 282 E HN 0.155 nan 8.360 nan 0.000 0.416 283 P HA 0.045 nan 4.420 nan 0.000 0.264 283 P C -0.194 177.121 177.300 0.024 0.000 1.193 283 P CA 0.106 63.223 63.100 0.028 0.000 0.763 283 P CB 1.314 33.032 31.700 0.030 0.000 0.810 284 A N 3.019 125.854 122.820 0.026 0.000 2.430 284 A HA 0.201 4.521 4.320 0.000 0.000 0.243 284 A C 0.571 178.163 177.584 0.015 0.000 1.254 284 A CA 0.026 52.081 52.037 0.030 0.000 0.914 284 A CB -0.531 18.497 19.000 0.047 0.000 0.998 284 A HN 0.796 nan 8.150 nan 0.000 0.515 285 N N -1.852 116.840 118.700 -0.013 0.000 4.173 285 N HA 0.138 4.878 4.740 0.000 0.000 0.218 285 N C -1.838 173.642 175.510 -0.050 0.000 1.312 285 N CA -0.467 52.524 53.050 -0.099 0.000 0.834 285 N CB 0.257 38.670 38.487 -0.123 0.000 1.467 285 N HN 0.151 nan 8.380 nan 0.000 0.468 286 F N 1.650 121.402 119.950 -0.329 0.000 2.493 286 F HA 0.733 5.260 4.527 0.000 0.000 0.329 286 F C -1.612 174.066 175.800 -0.204 0.000 1.126 286 F CA -0.603 57.271 58.000 -0.209 0.000 0.937 286 F CB 1.181 40.077 39.000 -0.173 0.000 1.146 286 F HN 0.548 nan 8.300 nan 0.000 0.442 287 L N 6.076 126.945 121.223 -0.590 0.000 2.409 287 L HA 0.468 4.808 4.340 0.000 0.000 0.272 287 L C -1.955 174.535 176.870 -0.633 0.000 0.980 287 L CA -0.550 54.028 54.840 -0.436 0.000 0.826 287 L CB 1.632 43.622 42.059 -0.115 0.000 1.268 287 L HN 0.737 nan 8.230 nan 0.000 0.407 288 D N 4.007 124.115 120.400 -0.487 0.000 2.471 288 D HA 0.276 4.916 4.640 0.000 0.000 0.245 288 D C -0.814 175.404 176.300 -0.136 0.000 1.116 288 D CA -0.341 53.430 54.000 -0.381 0.000 0.853 288 D CB 1.967 42.525 40.800 -0.404 0.000 1.123 288 D HN 0.179 nan 8.370 nan 0.000 0.540 289 V N 4.553 124.399 119.914 -0.115 0.000 2.377 289 V HA 0.337 4.457 4.120 0.000 0.000 0.254 289 V C 1.729 177.818 176.094 -0.010 0.000 1.060 289 V CA 0.370 62.642 62.300 -0.046 0.000 1.068 289 V CB 0.378 32.167 31.823 -0.055 0.000 1.113 289 V HN 0.751 nan 8.190 nan 0.000 0.484 290 G N 3.607 112.420 108.800 0.022 0.000 2.426 290 G HA2 0.159 4.119 3.960 0.000 0.000 0.214 290 G HA3 0.159 4.119 3.960 0.000 0.000 0.214 290 G C 0.902 175.827 174.900 0.042 0.000 1.156 290 G CA 0.545 45.665 45.100 0.034 0.000 0.802 290 G HN 0.806 nan 8.290 nan 0.000 0.534 291 G N -0.309 108.528 108.800 0.062 0.000 2.504 291 G HA2 0.457 4.417 3.960 0.000 0.000 0.257 291 G HA3 0.457 4.417 3.960 0.000 0.000 0.257 291 G C 0.267 175.199 174.900 0.053 0.000 1.451 291 G CA 0.013 45.152 45.100 0.065 0.000 1.059 291 G HN 0.481 nan 8.290 nan 0.000 0.550 292 G N -1.117 107.719 108.800 0.059 0.000 2.325 292 G HA2 0.538 4.498 3.960 0.000 0.000 0.298 292 G HA3 0.538 4.498 3.960 0.000 0.000 0.298 292 G C 0.497 175.428 174.900 0.050 0.000 1.134 292 G CA 0.379 45.507 45.100 0.047 0.000 0.876 292 G HN 1.053 nan 8.290 nan 0.000 0.452 293 A N 3.046 125.887 122.820 0.034 0.000 3.270 293 A HA 0.352 4.673 4.320 0.000 0.000 0.271 293 A C 1.516 179.120 177.584 0.033 0.000 2.082 293 A CA 0.614 52.666 52.037 0.025 0.000 1.509 293 A CB -1.378 17.628 19.000 0.011 0.000 0.851 293 A HN 1.087 nan 8.150 nan 0.000 0.589 294 T N -2.359 112.225 114.554 0.050 0.000 2.754 294 T HA 0.225 4.575 4.350 0.000 0.000 0.286 294 T C 1.221 175.944 174.700 0.039 0.000 0.997 294 T CA 0.139 62.270 62.100 0.053 0.000 0.982 294 T CB 0.848 69.765 68.868 0.083 0.000 1.027 294 T HN 0.483 nan 8.240 nan 0.000 0.529 295 K N 0.395 120.817 120.400 0.036 0.000 1.977 295 K HA -0.221 4.099 4.320 0.000 0.000 0.218 295 K C 2.138 178.731 176.600 -0.012 0.000 1.051 295 K CA 2.296 58.596 56.287 0.021 0.000 0.953 295 K CB -0.475 32.037 32.500 0.021 0.000 0.727 295 K HN 0.739 nan 8.250 nan 0.000 0.445 296 E N 0.294 120.485 120.200 -0.016 0.000 2.114 296 E HA -0.231 4.119 4.350 0.000 0.000 0.199 296 E C 2.054 178.455 176.600 -0.330 0.000 1.008 296 E CA 1.578 57.895 56.400 -0.138 0.000 0.810 296 E CB -0.230 29.465 29.700 -0.009 0.000 0.739 296 E HN 0.304 nan 8.360 nan 0.000 0.456 297 R N 0.332 120.757 120.500 -0.126 0.000 2.070 297 R HA -0.122 4.218 4.340 0.000 0.000 0.233 297 R C 2.083 178.295 176.300 -0.146 0.000 1.137 297 R CA 1.480 57.515 56.100 -0.108 0.000 0.945 297 R CB -0.277 30.076 30.300 0.089 0.000 0.845 297 R HN 0.115 nan 8.270 nan 0.000 0.430 298 V N 0.150 120.025 119.914 -0.066 0.000 2.515 298 V HA -0.206 3.914 4.120 0.000 0.000 0.250 298 V C 2.124 178.241 176.094 0.039 0.000 1.058 298 V CA 2.177 64.454 62.300 -0.038 0.000 1.064 298 V CB -0.481 31.376 31.823 0.056 0.000 0.675 298 V HN 0.477 nan 8.190 nan 0.000 0.461 299 T N -0.524 114.029 114.554 -0.002 0.000 2.701 299 T HA -0.157 4.194 4.350 0.000 0.000 0.263 299 T C 1.924 176.574 174.700 -0.085 0.000 1.040 299 T CA 1.382 63.497 62.100 0.025 0.000 1.147 299 T CB -0.230 68.591 68.868 -0.077 0.000 0.865 299 T HN 0.462 nan 8.240 nan 0.000 0.426 300 E N 1.288 121.286 120.200 -0.338 0.000 2.070 300 E HA -0.166 4.184 4.350 0.000 0.000 0.197 300 E C 2.582 179.033 176.600 -0.248 0.000 1.004 300 E CA 1.300 57.427 56.400 -0.456 0.000 0.805 300 E CB -0.574 28.521 29.700 -1.009 0.000 0.744 300 E HN 0.494 nan 8.360 nan 0.000 0.451 301 A N 1.095 123.789 122.820 -0.211 0.000 1.884 301 A HA -0.232 4.088 4.320 0.000 0.000 0.219 301 A C 2.116 179.617 177.584 -0.139 0.000 1.197 301 A CA 1.771 53.696 52.037 -0.186 0.000 0.637 301 A CB -1.081 17.744 19.000 -0.292 0.000 0.827 301 A HN 0.180 nan 8.150 nan 0.000 0.450 302 F N 0.889 120.778 119.950 -0.101 0.000 2.063 302 F HA -0.275 4.252 4.527 0.000 0.000 0.298 302 F C 2.502 178.254 175.800 -0.079 0.000 1.109 302 F CA 2.100 60.054 58.000 -0.075 0.000 1.212 302 F CB -0.272 38.683 39.000 -0.074 0.000 0.973 302 F HN 0.219 nan 8.300 nan 0.000 0.480 303 K N 0.353 120.802 120.400 0.082 0.000 1.987 303 K HA -0.219 4.101 4.320 0.000 0.000 0.216 303 K C 2.101 178.684 176.600 -0.029 0.000 1.051 303 K CA 1.967 58.257 56.287 0.005 0.000 0.942 303 K CB -1.198 31.273 32.500 -0.050 0.000 0.722 303 K HN 0.261 nan 8.250 nan 0.000 0.444 304 I N 1.924 122.439 120.570 -0.091 0.000 2.091 304 I HA -0.320 3.850 4.170 0.000 0.000 0.240 304 I C 2.668 178.702 176.117 -0.138 0.000 1.046 304 I CA 1.780 62.970 61.300 -0.184 0.000 1.306 304 I CB -0.969 36.873 38.000 -0.264 0.000 1.018 304 I HN 0.153 nan 8.210 nan 0.000 0.404 305 I N 0.452 121.010 120.570 -0.020 0.000 2.361 305 I HA -0.272 3.899 4.170 0.000 0.000 0.251 305 I C 2.442 178.615 176.117 0.093 0.000 1.133 305 I CA 1.394 62.759 61.300 0.108 0.000 1.413 305 I CB -0.430 37.623 38.000 0.089 0.000 1.073 305 I HN 0.249 nan 8.210 nan 0.000 0.424 306 L N 0.805 122.072 121.223 0.074 0.000 2.554 306 L HA -0.059 4.282 4.340 0.000 0.000 0.226 306 L C 2.627 179.519 176.870 0.037 0.000 1.137 306 L CA 0.461 55.344 54.840 0.072 0.000 0.863 306 L CB -0.321 41.795 42.059 0.095 0.000 0.985 306 L HN 0.312 nan 8.230 nan 0.000 0.451 307 S N -1.281 114.423 115.700 0.008 0.000 2.400 307 S HA -0.207 4.263 4.470 0.000 0.000 0.232 307 S C 1.032 175.644 174.600 0.021 0.000 1.025 307 S CA 0.850 59.046 58.200 -0.007 0.000 0.993 307 S CB -0.419 62.749 63.200 -0.054 0.000 0.808 307 S HN 0.422 nan 8.310 nan 0.000 0.478 308 D N 2.966 123.395 120.400 0.049 0.000 2.422 308 D HA 0.096 4.736 4.640 0.000 0.000 0.227 308 D C 0.743 177.075 176.300 0.053 0.000 1.190 308 D CA -0.457 53.580 54.000 0.062 0.000 0.905 308 D CB 0.374 41.234 40.800 0.099 0.000 1.034 308 D HN 0.337 nan 8.370 nan 0.000 0.507 309 D N 3.017 123.440 120.400 0.038 0.000 2.393 309 D HA -0.236 4.404 4.640 0.000 0.000 0.220 309 D C 1.194 177.514 176.300 0.034 0.000 0.974 309 D CA 0.464 54.483 54.000 0.032 0.000 0.931 309 D CB 0.249 41.062 40.800 0.023 0.000 0.889 309 D HN 0.431 nan 8.370 nan 0.000 0.512 310 K N 0.847 121.271 120.400 0.041 0.000 2.031 310 K HA -0.071 4.249 4.320 0.000 0.000 0.205 310 K C 1.122 177.746 176.600 0.041 0.000 1.049 310 K CA 0.235 56.545 56.287 0.039 0.000 0.939 310 K CB -0.080 32.445 32.500 0.042 0.000 0.717 310 K HN 0.108 nan 8.250 nan 0.000 0.438 311 V N 2.560 122.504 119.914 0.050 0.000 2.752 311 V HA -0.124 3.996 4.120 0.000 0.000 0.306 311 V C 0.366 176.487 176.094 0.046 0.000 1.099 311 V CA 1.017 63.348 62.300 0.053 0.000 1.240 311 V CB 0.552 32.415 31.823 0.067 0.000 0.887 311 V HN 0.319 nan 8.190 nan 0.000 0.499 312 K N 4.601 125.027 120.400 0.042 0.000 2.373 312 K HA 0.613 4.933 4.320 0.000 0.000 0.200 312 K C 0.079 176.702 176.600 0.038 0.000 1.054 312 K CA 0.600 56.908 56.287 0.036 0.000 1.065 312 K CB 1.135 33.652 32.500 0.029 0.000 0.886 312 K HN 0.939 nan 8.250 nan 0.000 0.546 313 A N 0.344 123.193 122.820 0.047 0.000 2.586 313 A HA 0.583 4.903 4.320 0.000 0.000 0.291 313 A C -1.607 176.016 177.584 0.066 0.000 1.062 313 A CA -0.673 51.395 52.037 0.053 0.000 0.666 313 A CB 1.372 20.395 19.000 0.040 0.000 1.281 313 A HN -0.109 nan 8.150 nan 0.000 0.421 314 V N 0.469 120.431 119.914 0.080 0.000 2.789 314 V HA 0.683 4.804 4.120 0.000 0.000 0.311 314 V C -1.134 174.993 176.094 0.054 0.000 1.073 314 V CA -0.551 61.796 62.300 0.080 0.000 0.921 314 V CB 1.628 33.540 31.823 0.147 0.000 1.009 314 V HN 0.960 nan 8.190 nan 0.000 0.426 315 L N 5.050 126.285 121.223 0.020 0.000 2.294 315 L HA 0.672 5.012 4.340 0.000 0.000 0.283 315 L C -0.427 176.430 176.870 -0.022 0.000 1.015 315 L CA 0.001 54.846 54.840 0.008 0.000 0.831 315 L CB 1.433 43.495 42.059 0.005 0.000 1.217 315 L HN 0.486 nan 8.230 nan 0.000 0.420 316 V N 4.886 124.792 119.914 -0.013 0.000 2.644 316 V HA 0.533 4.653 4.120 0.000 0.000 0.295 316 V C -0.259 175.822 176.094 -0.021 0.000 1.053 316 V CA -0.518 61.756 62.300 -0.043 0.000 0.987 316 V CB 1.755 33.563 31.823 -0.025 0.000 1.006 316 V HN 0.881 nan 8.190 nan 0.000 0.472 317 N N 3.701 122.386 118.700 -0.025 0.000 2.664 317 N HA 0.388 5.128 4.740 0.000 0.000 0.268 317 N C -1.585 173.939 175.510 0.024 0.000 1.222 317 N CA -0.271 52.782 53.050 0.004 0.000 0.805 317 N CB 0.844 39.340 38.487 0.015 0.000 1.399 317 N HN 0.436 nan 8.380 nan 0.000 0.547 318 I N 3.192 123.778 120.570 0.027 0.000 2.460 318 I HA 0.479 4.649 4.170 0.000 0.000 0.298 318 I C 0.025 176.207 176.117 0.110 0.000 0.989 318 I CA -0.508 60.825 61.300 0.056 0.000 1.173 318 I CB 1.363 39.377 38.000 0.024 0.000 1.338 318 I HN 0.466 nan 8.210 nan 0.000 0.456 319 F N 3.093 123.032 119.950 -0.018 0.000 1.996 319 F HA 0.561 5.088 4.527 0.000 0.000 0.222 319 F C 1.546 177.341 175.800 -0.008 0.000 1.203 319 F CA 0.782 58.775 58.000 -0.011 0.000 1.296 319 F CB -0.693 38.301 39.000 -0.010 0.000 1.782 319 F HN 0.427 nan 8.300 nan 0.000 0.334 320 G N -0.379 108.774 108.800 0.589 0.000 2.466 320 G HA2 0.355 4.315 3.960 0.000 0.000 0.204 320 G HA3 0.355 4.315 3.960 0.000 0.000 0.204 320 G C -0.116 174.881 174.900 0.162 0.000 1.600 320 G CA 0.427 45.730 45.100 0.339 0.000 1.038 320 G HN 1.412 nan 8.290 nan 0.000 0.515 321 G N -2.694 106.166 108.800 0.099 0.000 2.535 321 G HA2 0.168 4.128 3.960 0.000 0.000 0.662 321 G HA3 0.168 4.128 3.960 0.000 0.000 0.662 321 G C -0.038 174.889 174.900 0.045 0.000 1.417 321 G CA -0.189 44.948 45.100 0.061 0.000 0.866 321 G HN 0.731 nan 8.290 nan 0.000 0.647 322 I N 0.041 120.632 120.570 0.035 0.000 3.793 322 I HA 0.217 4.387 4.170 0.000 0.000 0.315 322 I C 0.945 177.077 176.117 0.025 0.000 1.275 322 I CA 0.112 61.429 61.300 0.028 0.000 1.214 322 I CB 0.564 38.579 38.000 0.026 0.000 1.018 322 I HN 0.291 nan 8.210 nan 0.000 0.439 323 V N 1.786 121.716 119.914 0.026 0.000 2.547 323 V HA 0.361 4.481 4.120 0.000 0.000 0.299 323 V C 0.432 176.535 176.094 0.015 0.000 1.040 323 V CA -0.858 61.454 62.300 0.021 0.000 0.913 323 V CB 1.796 33.632 31.823 0.022 0.000 0.992 323 V HN 0.193 nan 8.190 nan 0.000 0.449 324 R N 2.533 123.039 120.500 0.011 0.000 2.491 324 R HA 0.120 4.460 4.340 0.000 0.000 0.283 324 R C 1.044 177.343 176.300 -0.001 0.000 1.072 324 R CA -0.388 55.714 56.100 0.004 0.000 1.048 324 R CB 0.232 30.534 30.300 0.003 0.000 0.983 324 R HN 0.848 nan 8.270 nan 0.000 0.450 325 C N 2.009 121.303 119.300 -0.011 0.000 2.376 325 C HA -0.199 4.261 4.460 0.000 0.000 0.275 325 C C 2.429 177.413 174.990 -0.010 0.000 1.200 325 C CA 1.528 60.535 59.018 -0.017 0.000 1.756 325 C CB -0.823 26.894 27.740 -0.039 0.000 2.050 325 C HN 0.936 nan 8.230 nan 0.000 0.460 326 D N 0.872 121.266 120.400 -0.010 0.000 2.104 326 D HA -0.187 4.453 4.640 0.000 0.000 0.194 326 D C 1.984 178.284 176.300 0.000 0.000 0.994 326 D CA 1.347 55.343 54.000 -0.006 0.000 0.830 326 D CB -0.895 39.901 40.800 -0.006 0.000 0.959 326 D HN 0.482 nan 8.370 nan 0.000 0.452 327 L N 0.454 121.679 121.223 0.003 0.000 1.951 327 L HA -0.228 4.112 4.340 0.000 0.000 0.222 327 L C 3.012 179.889 176.870 0.012 0.000 1.078 327 L CA 1.584 56.428 54.840 0.008 0.000 0.778 327 L CB -0.473 41.592 42.059 0.011 0.000 0.893 327 L HN 0.009 nan 8.230 nan 0.000 0.436 328 I N -0.955 119.624 120.570 0.014 0.000 2.113 328 I HA -0.456 3.714 4.170 0.000 0.000 0.242 328 I C 2.648 178.780 176.117 0.025 0.000 1.057 328 I CA 1.504 62.816 61.300 0.020 0.000 1.314 328 I CB -0.439 37.570 38.000 0.015 0.000 1.022 328 I HN 0.426 nan 8.210 nan 0.000 0.408 329 A N 0.186 123.017 122.820 0.017 0.000 1.896 329 A HA -0.368 3.952 4.320 0.000 0.000 0.220 329 A C 2.033 179.628 177.584 0.019 0.000 1.206 329 A CA 2.509 54.556 52.037 0.018 0.000 0.647 329 A CB -1.006 17.997 19.000 0.006 0.000 0.828 329 A HN 0.489 nan 8.150 nan 0.000 0.455 330 D N -0.958 119.450 120.400 0.012 0.000 2.156 330 D HA -0.175 4.465 4.640 0.000 0.000 0.190 330 D C 2.168 178.475 176.300 0.012 0.000 0.998 330 D CA 1.949 55.953 54.000 0.008 0.000 0.842 330 D CB -0.684 40.121 40.800 0.007 0.000 0.974 330 D HN 0.466 nan 8.370 nan 0.000 0.447 331 G N 1.251 110.063 108.800 0.021 0.000 2.469 331 G HA2 -0.248 3.713 3.960 0.000 0.000 0.219 331 G HA3 -0.248 3.713 3.960 0.000 0.000 0.219 331 G C 1.848 176.777 174.900 0.048 0.000 1.150 331 G CA 0.525 45.642 45.100 0.029 0.000 0.763 331 G HN 0.283 nan 8.290 nan 0.000 0.561 332 I N 0.090 120.703 120.570 0.073 0.000 2.208 332 I HA -0.182 3.988 4.170 0.000 0.000 0.245 332 I C 2.678 178.810 176.117 0.025 0.000 1.097 332 I CA 0.854 62.231 61.300 0.128 0.000 1.363 332 I CB -0.306 37.772 38.000 0.130 0.000 1.051 332 I HN 0.134 nan 8.210 nan 0.000 0.413 333 I N 1.040 121.613 120.570 0.004 0.000 2.099 333 I HA -0.247 3.923 4.170 0.000 0.000 0.239 333 I C 2.686 178.766 176.117 -0.062 0.000 1.066 333 I CA 2.074 63.354 61.300 -0.035 0.000 1.324 333 I CB -0.993 36.992 38.000 -0.025 0.000 1.037 333 I HN 0.218 nan 8.210 nan 0.000 0.401 334 G N 0.065 108.844 108.800 -0.036 0.000 2.631 334 G HA2 -0.393 3.567 3.960 0.000 0.000 0.219 334 G HA3 -0.393 3.567 3.960 0.000 0.000 0.219 334 G C 1.789 176.642 174.900 -0.077 0.000 1.214 334 G CA 1.605 46.679 45.100 -0.042 0.000 0.785 334 G HN 0.586 nan 8.290 nan 0.000 0.596 335 A N -0.118 122.661 122.820 -0.069 0.000 1.882 335 A HA -0.174 4.146 4.320 0.000 0.000 0.220 335 A C 2.647 180.052 177.584 -0.298 0.000 1.253 335 A CA 3.020 54.988 52.037 -0.116 0.000 0.664 335 A CB -1.235 17.780 19.000 0.025 0.000 0.838 335 A HN 0.612 nan 8.150 nan 0.000 0.460 336 V N -0.556 119.120 119.914 -0.398 0.000 2.277 336 V HA -0.361 3.759 4.120 0.000 0.000 0.253 336 V C 2.977 178.911 176.094 -0.267 0.000 1.067 336 V CA 2.699 64.730 62.300 -0.448 0.000 1.047 336 V CB -1.326 30.303 31.823 -0.324 0.000 0.649 336 V HN 0.763 nan 8.190 nan 0.000 0.447 337 A N -1.267 121.451 122.820 -0.171 0.000 1.832 337 A HA -0.185 4.135 4.320 0.000 0.000 0.214 337 A C 2.242 179.761 177.584 -0.108 0.000 1.204 337 A CA 1.459 53.425 52.037 -0.118 0.000 0.606 337 A CB -0.716 18.235 19.000 -0.081 0.000 0.849 337 A HN 0.489 nan 8.150 nan 0.000 0.445 338 E N -0.168 119.976 120.200 -0.094 0.000 2.132 338 E HA -0.243 4.108 4.350 0.000 0.000 0.218 338 E C 2.093 178.643 176.600 -0.083 0.000 1.058 338 E CA 2.170 58.525 56.400 -0.075 0.000 0.882 338 E CB -0.459 29.202 29.700 -0.065 0.000 0.774 338 E HN 0.272 nan 8.360 nan 0.000 0.467 339 V N -0.723 119.122 119.914 -0.115 0.000 2.283 339 V HA -0.089 4.031 4.120 0.000 0.000 0.243 339 V C 1.216 177.249 176.094 -0.101 0.000 1.039 339 V CA 1.537 63.774 62.300 -0.106 0.000 1.016 339 V CB -0.346 31.390 31.823 -0.146 0.000 0.650 339 V HN 0.636 nan 8.190 nan 0.000 0.449 340 G N 0.113 108.831 108.800 -0.136 0.000 3.026 340 G HA2 -0.129 3.831 3.960 0.000 0.000 0.252 340 G HA3 -0.129 3.831 3.960 0.000 0.000 0.252 340 G C -0.545 174.284 174.900 -0.119 0.000 1.070 340 G CA -0.189 44.845 45.100 -0.111 0.000 1.183 340 G HN 0.397 nan 8.290 nan 0.000 0.571 341 V N 1.685 121.495 119.914 -0.173 0.000 2.368 341 V HA 0.315 4.435 4.120 0.000 0.000 0.266 341 V C 0.757 176.793 176.094 -0.095 0.000 1.045 341 V CA -0.095 62.112 62.300 -0.155 0.000 0.899 341 V CB 1.104 32.762 31.823 -0.276 0.000 1.006 341 V HN 0.733 nan 8.190 nan 0.000 0.470 342 N N 4.118 122.786 118.700 -0.054 0.000 2.575 342 N HA 0.270 5.010 4.740 0.000 0.000 0.275 342 N C -0.731 174.768 175.510 -0.019 0.000 1.202 342 N CA -0.124 52.904 53.050 -0.036 0.000 0.945 342 N CB 1.014 39.486 38.487 -0.027 0.000 1.247 342 N HN 0.363 nan 8.380 nan 0.000 0.510 343 V N 0.589 120.493 119.914 -0.017 0.000 2.841 343 V HA 0.504 4.624 4.120 0.000 0.000 0.310 343 V C -2.314 173.785 176.094 0.009 0.000 1.090 343 V CA -2.170 60.134 62.300 0.006 0.000 0.930 343 V CB 2.720 34.560 31.823 0.029 0.000 1.014 343 V HN 0.143 nan 8.190 nan 0.000 0.425 344 P HA 0.107 nan 4.420 nan 0.000 0.266 344 P C -1.130 176.193 177.300 0.039 0.000 1.193 344 P CA 0.312 63.422 63.100 0.018 0.000 0.770 344 P CB 0.420 32.130 31.700 0.018 0.000 0.836 345 V N 2.876 122.813 119.914 0.039 0.000 2.623 345 V HA 0.275 4.395 4.120 0.000 0.000 0.304 345 V C 0.036 176.159 176.094 0.048 0.000 1.054 345 V CA -0.803 61.538 62.300 0.067 0.000 0.882 345 V CB 2.155 34.044 31.823 0.110 0.000 1.002 345 V HN 0.241 nan 8.190 nan 0.000 0.424 346 V N 4.966 124.907 119.914 0.046 0.000 2.427 346 V HA 0.636 4.756 4.120 0.000 0.000 0.286 346 V C -0.216 175.894 176.094 0.026 0.000 1.034 346 V CA -0.549 61.766 62.300 0.026 0.000 0.893 346 V CB 1.779 33.611 31.823 0.015 0.000 0.982 346 V HN 0.639 nan 8.190 nan 0.000 0.452 347 V N 5.125 125.049 119.914 0.016 0.000 2.531 347 V HA 0.601 4.721 4.120 0.000 0.000 0.301 347 V C -0.154 175.938 176.094 -0.003 0.000 1.034 347 V CA -0.754 61.554 62.300 0.013 0.000 0.865 347 V CB 2.081 33.917 31.823 0.022 0.000 0.995 347 V HN 0.802 nan 8.190 nan 0.000 0.424 348 R N 5.003 125.500 120.500 -0.006 0.000 2.358 348 R HA 0.522 4.862 4.340 0.000 0.000 0.309 348 R C -1.418 174.867 176.300 -0.025 0.000 1.026 348 R CA -0.361 55.730 56.100 -0.016 0.000 0.909 348 R CB 0.960 31.256 30.300 -0.007 0.000 1.153 348 R HN 0.692 nan 8.270 nan 0.000 0.515 349 L N 2.010 123.204 121.223 -0.048 0.000 2.431 349 L HA 0.526 4.866 4.340 0.000 0.000 0.260 349 L C -0.088 176.690 176.870 -0.154 0.000 1.098 349 L CA -0.446 54.350 54.840 -0.074 0.000 0.800 349 L CB 1.442 43.464 42.059 -0.061 0.000 1.210 349 L HN 0.596 nan 8.230 nan 0.000 0.465 350 E N -0.584 119.487 120.200 -0.215 0.000 2.389 350 E HA 0.522 4.872 4.350 0.000 0.000 0.281 350 E C -0.524 175.832 176.600 -0.406 0.000 1.111 350 E CA 0.425 56.576 56.400 -0.415 0.000 0.869 350 E CB 1.217 30.457 29.700 -0.768 0.000 1.259 350 E HN 0.803 nan 8.360 nan 0.000 0.434 351 G N 2.119 110.657 108.800 -0.436 0.000 2.484 351 G HA2 -0.185 3.776 3.960 0.000 0.000 0.225 351 G HA3 -0.185 3.776 3.960 0.000 0.000 0.225 351 G C -0.830 173.996 174.900 -0.124 0.000 1.250 351 G CA -0.263 44.699 45.100 -0.230 0.000 0.926 351 G HN 0.635 nan 8.290 nan 0.000 0.581 352 N N 2.004 120.666 118.700 -0.063 0.000 2.518 352 N HA 0.235 4.975 4.740 0.000 0.000 0.266 352 N C 1.019 176.505 175.510 -0.040 0.000 1.196 352 N CA 0.554 53.580 53.050 -0.041 0.000 0.947 352 N CB 0.836 39.313 38.487 -0.016 0.000 1.098 352 N HN 0.757 nan 8.380 nan 0.000 0.450 353 N N -0.133 118.546 118.700 -0.035 0.000 2.863 353 N HA -0.245 4.495 4.740 0.000 0.000 0.245 353 N C 0.936 176.423 175.510 -0.037 0.000 1.001 353 N CA 0.855 53.888 53.050 -0.029 0.000 0.901 353 N CB -1.126 37.348 38.487 -0.021 0.000 1.124 353 N HN 0.720 nan 8.380 nan 0.000 0.582 354 A N 0.258 123.045 122.820 -0.055 0.000 1.882 354 A HA -0.284 4.036 4.320 0.000 0.000 0.220 354 A C 1.978 179.533 177.584 -0.049 0.000 1.253 354 A CA 2.409 54.406 52.037 -0.067 0.000 0.664 354 A CB -0.708 18.229 19.000 -0.105 0.000 0.838 354 A HN 0.565 nan 8.150 nan 0.000 0.460 355 E N -0.456 119.719 120.200 -0.043 0.000 2.058 355 E HA -0.170 4.180 4.350 0.000 0.000 0.194 355 E C 1.994 178.579 176.600 -0.025 0.000 0.997 355 E CA 1.116 57.497 56.400 -0.032 0.000 0.801 355 E CB -0.347 29.336 29.700 -0.028 0.000 0.746 355 E HN 0.581 nan 8.360 nan 0.000 0.450 356 L N 0.106 121.316 121.223 -0.022 0.000 2.013 356 L HA -0.206 4.134 4.340 0.000 0.000 0.212 356 L C 2.202 179.062 176.870 -0.016 0.000 1.073 356 L CA 1.983 56.813 54.840 -0.017 0.000 0.753 356 L CB -0.824 41.226 42.059 -0.015 0.000 0.890 356 L HN 0.344 nan 8.230 nan 0.000 0.432 357 G N -0.968 107.821 108.800 -0.019 0.000 2.459 357 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 357 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 357 G C 1.620 176.511 174.900 -0.015 0.000 1.183 357 G CA 0.811 45.901 45.100 -0.016 0.000 0.776 357 G HN 0.582 nan 8.290 nan 0.000 0.552 358 A N 0.723 123.531 122.820 -0.020 0.000 2.019 358 A HA -0.013 4.307 4.320 0.000 0.000 0.219 358 A C 2.179 179.754 177.584 -0.014 0.000 1.164 358 A CA 2.197 54.223 52.037 -0.018 0.000 0.644 358 A CB -0.366 18.619 19.000 -0.024 0.000 0.805 358 A HN 0.515 nan 8.150 nan 0.000 0.449 359 K N 0.543 120.934 120.400 -0.015 0.000 1.991 359 K HA -0.176 4.144 4.320 0.000 0.000 0.207 359 K C 1.890 178.484 176.600 -0.011 0.000 1.045 359 K CA 1.594 57.874 56.287 -0.013 0.000 0.937 359 K CB -0.342 32.150 32.500 -0.012 0.000 0.720 359 K HN 0.422 nan 8.250 nan 0.000 0.438 360 K N 0.625 121.019 120.400 -0.010 0.000 2.107 360 K HA -0.218 4.102 4.320 0.000 0.000 0.211 360 K C 2.142 178.737 176.600 -0.008 0.000 1.049 360 K CA 1.596 57.878 56.287 -0.009 0.000 0.927 360 K CB -0.551 31.944 32.500 -0.007 0.000 0.714 360 K HN 0.041 nan 8.250 nan 0.000 0.452 361 L N 1.424 122.643 121.223 -0.007 0.000 1.951 361 L HA -0.275 4.066 4.340 0.000 0.000 0.222 361 L C 2.656 179.522 176.870 -0.008 0.000 1.078 361 L CA 2.292 57.129 54.840 -0.005 0.000 0.778 361 L CB -1.114 40.943 42.059 -0.003 0.000 0.893 361 L HN 0.336 nan 8.230 nan 0.000 0.436 362 A N -0.632 122.183 122.820 -0.009 0.000 1.842 362 A HA -0.278 4.042 4.320 0.000 0.000 0.217 362 A C 1.908 179.486 177.584 -0.010 0.000 1.206 362 A CA 2.113 54.145 52.037 -0.009 0.000 0.630 362 A CB -1.168 17.826 19.000 -0.010 0.000 0.839 362 A HN 0.588 nan 8.150 nan 0.000 0.447 363 D N 0.223 120.617 120.400 -0.010 0.000 2.322 363 D HA -0.182 4.458 4.640 0.000 0.000 0.210 363 D C 2.118 178.411 176.300 -0.012 0.000 0.983 363 D CA 1.456 55.450 54.000 -0.010 0.000 0.902 363 D CB -0.468 40.326 40.800 -0.010 0.000 0.905 363 D HN 0.604 nan 8.370 nan 0.000 0.483 364 S N -0.145 115.547 115.700 -0.013 0.000 2.383 364 S HA -0.101 4.369 4.470 0.000 0.000 0.229 364 S C 1.959 176.548 174.600 -0.017 0.000 1.030 364 S CA 2.302 60.493 58.200 -0.016 0.000 1.002 364 S CB -0.162 63.028 63.200 -0.017 0.000 0.829 364 S HN 0.430 nan 8.310 nan 0.000 0.467 365 G N 0.324 109.114 108.800 -0.016 0.000 2.258 365 G HA2 -0.217 3.743 3.960 0.000 0.000 0.233 365 G HA3 -0.217 3.743 3.960 0.000 0.000 0.233 365 G C 0.103 174.991 174.900 -0.020 0.000 1.006 365 G CA 0.235 45.325 45.100 -0.017 0.000 0.620 365 G HN 0.650 nan 8.290 nan 0.000 0.511 366 L N 0.056 121.264 121.223 -0.024 0.000 2.482 366 L HA 0.393 4.733 4.340 0.000 0.000 0.242 366 L C 1.312 178.167 176.870 -0.024 0.000 1.210 366 L CA -0.229 54.593 54.840 -0.030 0.000 0.819 366 L CB 0.206 42.239 42.059 -0.044 0.000 1.203 366 L HN 0.154 nan 8.230 nan 0.000 0.495 367 N N -0.128 118.555 118.700 -0.028 0.000 3.091 367 N HA 0.315 5.056 4.740 0.000 0.000 0.301 367 N C -0.941 174.562 175.510 -0.011 0.000 1.325 367 N CA -0.226 52.813 53.050 -0.019 0.000 1.143 367 N CB -0.163 38.313 38.487 -0.019 0.000 1.450 367 N HN 0.343 nan 8.380 nan 0.000 0.542 368 I N 1.036 121.600 120.570 -0.009 0.000 2.562 368 I HA 0.382 4.552 4.170 0.000 0.000 0.301 368 I C -0.209 175.909 176.117 0.002 0.000 1.003 368 I CA -0.776 60.525 61.300 0.001 0.000 1.127 368 I CB 2.130 40.131 38.000 0.001 0.000 1.304 368 I HN 0.004 nan 8.210 nan 0.000 0.446 369 I N 4.894 125.469 120.570 0.008 0.000 2.448 369 I HA 0.409 4.579 4.170 0.000 0.000 0.281 369 I C 0.094 176.211 176.117 0.000 0.000 1.027 369 I CA -0.679 60.622 61.300 0.002 0.000 1.111 369 I CB 1.610 39.611 38.000 0.002 0.000 1.236 369 I HN 0.586 nan 8.210 nan 0.000 0.452 370 A N 5.134 127.951 122.820 -0.004 0.000 2.451 370 A HA 0.623 4.943 4.320 0.000 0.000 0.266 370 A C 0.622 178.198 177.584 -0.013 0.000 1.119 370 A CA -0.167 51.865 52.037 -0.008 0.000 0.786 370 A CB 0.278 19.270 19.000 -0.012 0.000 1.061 370 A HN 0.844 nan 8.150 nan 0.000 0.503 371 A N 2.807 125.618 122.820 -0.015 0.000 2.388 371 A HA 0.402 4.722 4.320 0.000 0.000 0.257 371 A C 1.227 178.796 177.584 -0.026 0.000 1.095 371 A CA 0.016 52.041 52.037 -0.021 0.000 0.791 371 A CB 0.327 19.315 19.000 -0.021 0.000 1.029 371 A HN 1.023 nan 8.150 nan 0.000 0.489 372 K N 1.912 122.296 120.400 -0.027 0.000 1.993 372 K HA 0.101 4.421 4.320 0.000 0.000 0.220 372 K C 0.978 177.560 176.600 -0.031 0.000 1.028 372 K CA 1.201 57.471 56.287 -0.028 0.000 0.994 372 K CB -0.288 32.197 32.500 -0.024 0.000 0.788 372 K HN 0.805 nan 8.250 nan 0.000 0.445 373 G N 0.304 109.086 108.800 -0.029 0.000 2.509 373 G HA2 0.276 4.236 3.960 0.000 0.000 0.328 373 G HA3 0.276 4.236 3.960 0.000 0.000 0.328 373 G C 0.377 175.264 174.900 -0.023 0.000 1.194 373 G CA -0.684 44.402 45.100 -0.024 0.000 0.967 373 G HN 0.306 nan 8.290 nan 0.000 0.488 374 L N 0.881 122.102 121.223 -0.003 0.000 2.021 374 L HA -0.257 4.083 4.340 0.000 0.000 0.241 374 L C 3.070 179.919 176.870 -0.035 0.000 1.101 374 L CA 3.198 58.041 54.840 0.005 0.000 0.830 374 L CB -1.298 40.785 42.059 0.039 0.000 0.924 374 L HN 0.756 nan 8.230 nan 0.000 0.444 375 T N -1.983 112.543 114.554 -0.045 0.000 2.792 375 T HA -0.274 4.076 4.350 0.000 0.000 0.268 375 T C 1.644 176.219 174.700 -0.209 0.000 1.059 375 T CA 2.059 64.073 62.100 -0.144 0.000 1.136 375 T CB -0.497 68.322 68.868 -0.082 0.000 0.846 375 T HN 0.649 nan 8.240 nan 0.000 0.489 376 D N 0.667 121.000 120.400 -0.112 0.000 2.077 376 D HA 0.056 4.696 4.640 0.000 0.000 0.197 376 D C 2.504 178.745 176.300 -0.098 0.000 0.983 376 D CA 1.801 55.743 54.000 -0.096 0.000 0.841 376 D CB -0.846 39.922 40.800 -0.054 0.000 0.992 376 D HN 0.445 nan 8.370 nan 0.000 0.450 377 A N 0.998 123.778 122.820 -0.066 0.000 1.929 377 A HA -0.229 4.091 4.320 0.000 0.000 0.221 377 A C 2.428 179.974 177.584 -0.062 0.000 1.211 377 A CA 3.468 55.476 52.037 -0.048 0.000 0.657 377 A CB -1.626 17.357 19.000 -0.028 0.000 0.827 377 A HN 0.464 nan 8.150 nan 0.000 0.462 378 A N -0.631 122.129 122.820 -0.100 0.000 1.870 378 A HA -0.382 3.938 4.320 0.000 0.000 0.219 378 A C 2.058 179.578 177.584 -0.107 0.000 1.286 378 A CA 2.547 54.512 52.037 -0.119 0.000 0.682 378 A CB -1.199 17.611 19.000 -0.315 0.000 0.844 378 A HN 0.736 nan 8.150 nan 0.000 0.460 379 Q N -1.106 118.571 119.800 -0.204 0.000 2.012 379 Q HA -0.313 4.027 4.340 0.000 0.000 0.211 379 Q C 2.255 178.234 176.000 -0.036 0.000 1.009 379 Q CA 1.789 57.530 55.803 -0.104 0.000 0.866 379 Q CB -0.555 28.112 28.738 -0.118 0.000 0.945 379 Q HN 0.752 nan 8.270 nan 0.000 0.414 380 Q N 0.163 119.937 119.800 -0.043 0.000 2.156 380 Q HA -0.191 4.149 4.340 0.000 0.000 0.211 380 Q C 2.360 178.358 176.000 -0.004 0.000 0.995 380 Q CA 2.056 57.847 55.803 -0.020 0.000 0.877 380 Q CB -0.538 28.186 28.738 -0.023 0.000 0.920 380 Q HN 0.393 nan 8.270 nan 0.000 0.416 381 V N -0.093 119.820 119.914 -0.003 0.000 2.256 381 V HA -0.172 3.949 4.120 0.000 0.000 0.240 381 V C 2.514 178.620 176.094 0.021 0.000 1.036 381 V CA 1.278 63.586 62.300 0.012 0.000 1.008 381 V CB -1.130 30.703 31.823 0.017 0.000 0.648 381 V HN 0.049 nan 8.190 nan 0.000 0.453 382 V N 0.630 120.561 119.914 0.029 0.000 2.252 382 V HA -0.390 3.730 4.120 0.000 0.000 0.255 382 V C 2.707 178.819 176.094 0.030 0.000 1.071 382 V CA 2.455 64.780 62.300 0.041 0.000 1.050 382 V CB -1.425 30.437 31.823 0.065 0.000 0.654 382 V HN 0.615 nan 8.190 nan 0.000 0.448 383 A N 0.045 122.878 122.820 0.023 0.000 2.573 383 A HA -0.333 3.987 4.320 0.000 0.000 0.211 383 A C 2.480 180.074 177.584 0.016 0.000 1.231 383 A CA 3.433 55.480 52.037 0.017 0.000 0.977 383 A CB -1.633 17.372 19.000 0.008 0.000 0.761 383 A HN 0.979 nan 8.150 nan 0.000 0.549 384 A N -1.877 120.951 122.820 0.013 0.000 1.984 384 A HA -0.217 4.103 4.320 0.000 0.000 0.224 384 A C 2.333 179.927 177.584 0.017 0.000 1.256 384 A CA 2.901 54.946 52.037 0.014 0.000 0.679 384 A CB -1.434 17.574 19.000 0.014 0.000 0.829 384 A HN 0.891 nan 8.150 nan 0.000 0.483 385 V N 0.661 120.587 119.914 0.021 0.000 2.244 385 V HA -0.248 3.872 4.120 0.000 0.000 0.244 385 V C 2.739 178.845 176.094 0.020 0.000 1.042 385 V CA 2.406 64.720 62.300 0.022 0.000 1.006 385 V CB -0.604 31.235 31.823 0.027 0.000 0.641 385 V HN 0.888 nan 8.190 nan 0.000 0.446 386 E N 0.570 120.783 120.200 0.022 0.000 2.187 386 E HA -0.236 4.114 4.350 0.000 0.000 0.199 386 E C 2.123 178.732 176.600 0.016 0.000 1.004 386 E CA 1.941 58.353 56.400 0.020 0.000 0.813 386 E CB -0.810 28.903 29.700 0.022 0.000 0.736 386 E HN 0.548 nan 8.360 nan 0.000 0.468 387 G N 1.546 110.355 108.800 0.015 0.000 2.599 387 G HA2 -0.342 3.618 3.960 0.000 0.000 0.219 387 G HA3 -0.342 3.618 3.960 0.000 0.000 0.219 387 G C 0.623 175.530 174.900 0.012 0.000 1.193 387 G CA 1.602 46.710 45.100 0.012 0.000 0.778 387 G HN 0.524 nan 8.290 nan 0.000 0.589 388 K N 0.000 120.408 120.400 0.013 0.000 2.780 388 K HA 0.000 4.320 4.320 0.000 0.000 0.191 388 K CA 0.000 56.294 56.287 0.012 0.000 0.838 388 K CB 0.000 32.507 32.500 0.012 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543