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 3f06_1_A DATA FIRST_RESID 14 DATA SEQUENCE LVPVYIYSPE YVSMCDSLAK IPKRASMVHS LIEAYALHKQ MRIVKPKVAS DATA SEQUENCE MEEMATFHTD AYLQHLQKVS XXXXXXXXDS IEYGLGYACP ATEGIFDYAA DATA SEQUENCE AIGGATITAA QCLIDGMCKV AINWSGGWHH AKKDEASGFC YLNDAVLGIL DATA SEQUENCE RLRRKFERIL YVDLDLHHGD GVEDAFSFTS KVMTVSLHKF SPGFFPGTGD DATA SEQUENCE VSDVGLGKGR YYSVNVPIQD GIQDEKYYQI CESVLKEVYQ AFNPKAVVLQ DATA SEQUENCE LGADTIAGDP MCSFNMTPVG IGKCLKYILQ WQLATLILGG GGYNLANTAR DATA SEQUENCE CWTYLTGVIL GKTLSSEIPD HEFFTAYGPD YVLEITPSCR PDRNEPHRIQ DATA SEQUENCE QILNYIKGNL KHVV 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.877 176.870 0.012 0.000 1.165 14 L CA 0.000 54.849 54.840 0.015 0.000 0.813 14 L CB 0.000 42.066 42.059 0.012 0.000 0.961 15 V N 2.324 122.246 119.914 0.014 0.000 2.407 15 V HA 0.568 4.689 4.120 0.001 0.000 0.278 15 V C -1.951 174.155 176.094 0.021 0.000 1.037 15 V CA -1.789 60.520 62.300 0.015 0.000 0.900 15 V CB 1.381 33.214 31.823 0.017 0.000 0.983 15 V HN 0.056 nan 8.190 nan 0.000 0.459 16 P HA 0.044 nan 4.420 nan 0.000 0.265 16 P C -0.752 176.577 177.300 0.048 0.000 1.187 16 P CA 0.252 63.365 63.100 0.022 0.000 0.766 16 P CB 0.403 32.114 31.700 0.019 0.000 0.820 17 V N 4.241 124.177 119.914 0.038 0.000 2.567 17 V HA 0.207 4.328 4.120 0.001 0.000 0.289 17 V C -0.388 175.772 176.094 0.110 0.000 1.049 17 V CA -0.125 62.212 62.300 0.062 0.000 0.969 17 V CB 0.618 32.450 31.823 0.015 0.000 0.995 17 V HN 0.429 nan 8.190 nan 0.000 0.471 18 Y N 4.860 125.169 120.300 0.015 0.000 2.326 18 Y HA 0.506 5.057 4.550 0.001 0.000 0.329 18 Y C -0.071 175.876 175.900 0.078 0.000 0.973 18 Y CA -1.082 57.042 58.100 0.041 0.000 1.162 18 Y CB 1.258 39.787 38.460 0.114 0.000 1.147 18 Y HN 0.462 nan 8.280 nan 0.000 0.456 19 I N 8.380 128.749 120.570 -0.335 0.000 2.352 19 I HA -0.006 4.165 4.170 0.001 0.000 0.303 19 I C -0.509 175.464 176.117 -0.240 0.000 1.194 19 I CA 0.187 61.327 61.300 -0.267 0.000 1.518 19 I CB -1.807 36.026 38.000 -0.278 0.000 1.489 19 I HN 0.553 nan 8.210 nan 0.000 0.702 20 Y N 4.730 124.914 120.300 -0.193 0.000 2.587 20 Y HA 0.701 5.252 4.550 0.002 0.000 0.337 20 Y C -0.021 175.896 175.900 0.029 0.000 1.065 20 Y CA -1.486 56.584 58.100 -0.049 0.000 1.126 20 Y CB 1.912 40.499 38.460 0.211 0.000 1.279 20 Y HN 0.406 nan 8.280 nan 0.000 0.489 21 S N 4.321 119.241 115.700 -1.301 0.000 2.615 21 S HA 0.203 4.674 4.470 0.001 0.000 0.333 21 S C -2.768 171.407 174.600 -0.708 0.000 0.834 21 S CA -0.768 56.910 58.200 -0.870 0.000 0.788 21 S CB 0.666 63.681 63.200 -0.309 0.000 1.061 21 S HN 0.408 nan 8.310 nan 0.000 0.497 22 P HA -0.128 nan 4.420 nan 0.000 0.217 22 P C 0.981 178.246 177.300 -0.057 0.000 1.151 22 P CA 1.540 64.550 63.100 -0.150 0.000 0.849 22 P CB 0.154 31.844 31.700 -0.017 0.000 0.787 23 E N -2.237 117.929 120.200 -0.057 0.000 2.150 23 E HA -0.168 4.183 4.350 0.001 0.000 0.193 23 E C 1.918 178.553 176.600 0.059 0.000 0.985 23 E CA 0.916 57.319 56.400 0.005 0.000 0.814 23 E CB -0.993 28.709 29.700 0.002 0.000 0.752 23 E HN 0.434 nan 8.360 nan 0.000 0.466 24 Y N 0.238 120.470 120.300 -0.113 0.000 2.130 24 Y HA -0.210 4.341 4.550 0.001 0.000 0.287 24 Y C 2.086 177.975 175.900 -0.019 0.000 1.124 24 Y CA 0.916 58.969 58.100 -0.077 0.000 1.118 24 Y CB -0.058 38.322 38.460 -0.134 0.000 0.994 24 Y HN -0.155 nan 8.280 nan 0.000 0.497 25 V N -0.144 119.705 119.914 -0.109 0.000 2.380 25 V HA -0.348 3.773 4.120 0.001 0.000 0.251 25 V C 2.317 178.383 176.094 -0.046 0.000 1.063 25 V CA 2.241 64.477 62.300 -0.106 0.000 1.055 25 V CB -0.810 31.064 31.823 0.086 0.000 0.657 25 V HN 0.418 nan 8.190 nan 0.000 0.455 26 S N -0.743 114.956 115.700 -0.002 0.000 2.406 26 S HA -0.170 4.301 4.470 0.001 0.000 0.228 26 S C 1.854 176.440 174.600 -0.025 0.000 1.020 26 S CA 1.751 59.957 58.200 0.011 0.000 0.965 26 S CB -0.300 62.917 63.200 0.029 0.000 0.798 26 S HN 0.553 nan 8.310 nan 0.000 0.488 27 M N 1.330 120.915 119.600 -0.024 0.000 2.132 27 M HA -0.013 4.467 4.480 0.001 0.000 0.263 27 M C 1.976 178.225 176.300 -0.084 0.000 1.065 27 M CA 1.401 56.691 55.300 -0.016 0.000 1.122 27 M CB -1.050 31.604 32.600 0.090 0.000 1.365 27 M HN 0.310 nan 8.290 nan 0.000 0.411 28 C N 0.787 120.041 119.300 -0.077 0.000 2.440 28 C HA -0.087 4.374 4.460 0.001 0.000 0.278 28 C C 2.048 177.013 174.990 -0.042 0.000 1.295 28 C CA 0.923 59.948 59.018 0.012 0.000 1.738 28 C CB -1.294 26.383 27.740 -0.105 0.000 1.987 28 C HN 0.534 nan 8.230 nan 0.000 0.492 29 D N 1.039 121.409 120.400 -0.050 0.000 2.351 29 D HA -0.069 4.572 4.640 0.001 0.000 0.216 29 D C 1.948 178.198 176.300 -0.084 0.000 0.968 29 D CA 0.891 54.873 54.000 -0.030 0.000 0.899 29 D CB -0.292 40.512 40.800 0.007 0.000 0.907 29 D HN 0.425 nan 8.370 nan 0.000 0.514 30 S N -0.039 115.548 115.700 -0.189 0.000 2.603 30 S HA 0.030 4.501 4.470 0.001 0.000 0.220 30 S C 0.828 175.245 174.600 -0.306 0.000 0.967 30 S CA -0.295 57.763 58.200 -0.238 0.000 0.920 30 S CB 0.402 63.440 63.200 -0.270 0.000 0.773 30 S HN 0.243 nan 8.310 nan 0.000 0.529 31 L N 2.784 123.822 121.223 -0.308 0.000 2.283 31 L HA 0.370 4.711 4.340 0.001 0.000 0.287 31 L C 1.240 178.078 176.870 -0.053 0.000 1.073 31 L CA -0.082 54.676 54.840 -0.137 0.000 0.822 31 L CB 0.105 42.290 42.059 0.209 0.000 1.186 31 L HN 0.189 nan 8.230 nan 0.000 0.436 32 A N 5.755 128.529 122.820 -0.077 0.000 1.997 32 A HA -0.185 4.136 4.320 0.001 0.000 0.221 32 A C 1.916 179.431 177.584 -0.115 0.000 1.172 32 A CA 1.423 53.406 52.037 -0.090 0.000 0.645 32 A CB -0.230 18.710 19.000 -0.100 0.000 0.813 32 A HN 0.782 nan 8.150 nan 0.000 0.454 33 K N -0.402 119.897 120.400 -0.168 0.000 2.209 33 K HA -0.043 4.278 4.320 0.001 0.000 0.204 33 K C 0.815 177.395 176.600 -0.032 0.000 1.048 33 K CA 1.283 57.435 56.287 -0.226 0.000 0.940 33 K CB -0.384 31.826 32.500 -0.484 0.000 0.729 33 K HN 0.847 nan 8.250 nan 0.000 0.451 34 I N -1.016 119.567 120.570 0.022 0.000 2.917 34 I HA 0.244 4.415 4.170 0.001 0.000 0.292 34 I C -2.750 173.383 176.117 0.026 0.000 1.510 34 I CA -2.060 59.275 61.300 0.059 0.000 0.858 34 I CB 1.571 39.637 38.000 0.110 0.000 1.862 34 I HN -0.283 nan 8.210 nan 0.000 0.615 35 P HA 0.018 nan 4.420 nan 0.000 0.261 35 P C -0.019 177.273 177.300 -0.014 0.000 1.203 35 P CA 0.401 63.495 63.100 -0.010 0.000 0.767 35 P CB 1.183 32.875 31.700 -0.014 0.000 0.785 36 K N 1.470 121.866 120.400 -0.007 0.000 3.500 36 K HA -0.198 4.123 4.320 0.001 0.000 0.313 36 K C 1.445 177.986 176.600 -0.098 0.000 1.338 36 K CA 1.238 57.509 56.287 -0.026 0.000 0.963 36 K CB -2.002 30.491 32.500 -0.011 0.000 1.267 36 K HN 0.448 nan 8.250 nan 0.000 0.448 37 R N 0.112 120.581 120.500 -0.052 0.000 2.096 37 R HA -0.048 4.292 4.340 0.001 0.000 0.235 37 R C 1.990 178.291 176.300 0.002 0.000 1.127 37 R CA 1.630 57.694 56.100 -0.060 0.000 0.968 37 R CB -0.171 30.122 30.300 -0.011 0.000 0.861 37 R HN 0.349 nan 8.270 nan 0.000 0.440 38 A N 0.090 122.947 122.820 0.061 0.000 1.877 38 A HA -0.150 4.171 4.320 0.001 0.000 0.216 38 A C 2.181 179.846 177.584 0.134 0.000 1.186 38 A CA 1.943 54.050 52.037 0.115 0.000 0.620 38 A CB -0.574 18.463 19.000 0.061 0.000 0.822 38 A HN 0.397 nan 8.150 nan 0.000 0.443 39 S N -0.120 115.634 115.700 0.089 0.000 2.359 39 S HA -0.204 4.266 4.470 0.001 0.000 0.224 39 S C 2.045 176.678 174.600 0.054 0.000 1.035 39 S CA 1.872 60.176 58.200 0.173 0.000 1.018 39 S CB -0.481 62.867 63.200 0.247 0.000 0.876 39 S HN 0.565 nan 8.310 nan 0.000 0.448 40 M N 0.715 120.121 119.600 -0.323 0.000 2.108 40 M HA -0.112 4.369 4.480 0.001 0.000 0.261 40 M C 2.194 178.471 176.300 -0.039 0.000 1.066 40 M CA 1.259 56.322 55.300 -0.396 0.000 1.107 40 M CB -0.727 31.585 32.600 -0.479 0.000 1.356 40 M HN 0.174 nan 8.290 nan 0.000 0.406 41 V N -0.634 119.296 119.914 0.026 0.000 2.270 41 V HA -0.283 3.837 4.120 0.001 0.000 0.245 41 V C 2.298 178.487 176.094 0.158 0.000 1.043 41 V CA 2.373 64.731 62.300 0.098 0.000 1.014 41 V CB -0.936 31.011 31.823 0.207 0.000 0.645 41 V HN 0.473 nan 8.190 nan 0.000 0.447 42 H N 0.180 119.339 119.070 0.148 0.000 2.319 42 H HA -0.169 4.388 4.556 0.002 0.000 0.299 42 H C 2.596 177.928 175.328 0.006 0.000 1.092 42 H CA 2.130 58.263 56.048 0.142 0.000 1.302 42 H CB -0.381 29.481 29.762 0.167 0.000 1.373 42 H HN 0.358 nan 8.280 nan 0.000 0.497 43 S N -0.747 114.939 115.700 -0.023 0.000 2.365 43 S HA -0.165 4.306 4.470 0.001 0.000 0.225 43 S C 2.200 176.613 174.600 -0.313 0.000 1.039 43 S CA 1.435 59.574 58.200 -0.102 0.000 1.033 43 S CB -0.626 62.749 63.200 0.291 0.000 0.887 43 S HN 0.414 nan 8.310 nan 0.000 0.447 44 L N 1.370 122.436 121.223 -0.261 0.000 2.083 44 L HA 0.132 4.473 4.340 0.001 0.000 0.209 44 L C 2.086 178.910 176.870 -0.077 0.000 1.083 44 L CA 1.600 56.272 54.840 -0.279 0.000 0.752 44 L CB -0.586 41.427 42.059 -0.076 0.000 0.899 44 L HN 0.434 nan 8.230 nan 0.000 0.433 45 I N -0.526 119.978 120.570 -0.111 0.000 2.315 45 I HA -0.273 3.898 4.170 0.001 0.000 0.248 45 I C 2.483 178.454 176.117 -0.243 0.000 1.117 45 I CA 1.609 62.845 61.300 -0.106 0.000 1.404 45 I CB -0.245 37.713 38.000 -0.070 0.000 1.071 45 I HN 0.454 nan 8.210 nan 0.000 0.419 46 E N 1.482 121.377 120.200 -0.508 0.000 2.107 46 E HA -0.177 4.173 4.350 0.001 0.000 0.191 46 E C 2.223 178.618 176.600 -0.342 0.000 0.982 46 E CA 1.052 57.001 56.400 -0.752 0.000 0.809 46 E CB -0.012 29.115 29.700 -0.954 0.000 0.756 46 E HN 0.429 nan 8.360 nan 0.000 0.459 47 A N 0.023 122.687 122.820 -0.260 0.000 2.019 47 A HA -0.139 4.182 4.320 0.001 0.000 0.219 47 A C 1.384 178.849 177.584 -0.199 0.000 1.164 47 A CA 0.972 52.884 52.037 -0.208 0.000 0.644 47 A CB -0.617 18.210 19.000 -0.288 0.000 0.805 47 A HN 0.461 nan 8.150 nan 0.000 0.449 48 Y N -1.220 119.009 120.300 -0.120 0.000 2.466 48 Y HA 0.375 4.925 4.550 -0.000 0.000 0.272 48 Y C 1.480 177.368 175.900 -0.019 0.000 1.169 48 Y CA 0.148 58.214 58.100 -0.057 0.000 1.285 48 Y CB -0.083 38.345 38.460 -0.055 0.000 1.078 48 Y HN 0.440 nan 8.280 nan 0.000 0.523 49 A N 0.282 123.167 122.820 0.108 0.000 2.687 49 A HA -0.245 4.076 4.320 0.001 0.000 0.299 49 A C 0.941 178.667 177.584 0.237 0.000 1.497 49 A CA 0.992 53.168 52.037 0.233 0.000 0.751 49 A CB -2.000 17.081 19.000 0.135 0.000 1.048 49 A HN 0.605 nan 8.150 nan 0.000 0.464 50 L N -1.154 120.184 121.223 0.191 0.000 2.375 50 L HA -0.021 4.319 4.340 0.001 0.000 0.215 50 L C 2.248 179.159 176.870 0.068 0.000 1.108 50 L CA 1.147 56.037 54.840 0.084 0.000 0.830 50 L CB -0.507 41.559 42.059 0.013 0.000 0.959 50 L HN 0.941 nan 8.230 nan 0.000 0.457 51 H N -1.912 117.039 119.070 -0.198 0.000 2.521 51 H HA -0.012 4.545 4.556 0.001 0.000 0.286 51 H C 1.758 177.029 175.328 -0.095 0.000 1.034 51 H CA 0.077 55.984 56.048 -0.235 0.000 1.278 51 H CB -0.005 29.605 29.762 -0.253 0.000 1.386 51 H HN 0.029 nan 8.280 nan 0.000 0.567 52 K N 0.946 121.211 120.400 -0.225 0.000 2.283 52 K HA -0.074 4.247 4.320 0.001 0.000 0.202 52 K C 0.962 177.503 176.600 -0.098 0.000 1.048 52 K CA 0.929 57.069 56.287 -0.244 0.000 0.948 52 K CB 0.158 32.556 32.500 -0.169 0.000 0.742 52 K HN 0.667 nan 8.250 nan 0.000 0.458 53 Q N -0.333 119.439 119.800 -0.046 0.000 2.186 53 Q HA 0.311 4.651 4.340 0.001 0.000 0.241 53 Q C -0.119 175.877 176.000 -0.007 0.000 0.849 53 Q CA -0.127 55.664 55.803 -0.022 0.000 1.053 53 Q CB 0.612 29.344 28.738 -0.010 0.000 1.146 53 Q HN 0.086 nan 8.270 nan 0.000 0.475 54 M N 0.085 119.683 119.600 -0.003 0.000 2.593 54 M HA 0.409 4.890 4.480 0.001 0.000 0.290 54 M C -0.678 175.661 176.300 0.064 0.000 1.244 54 M CA -0.792 54.529 55.300 0.035 0.000 0.857 54 M CB 2.783 35.409 32.600 0.044 0.000 1.738 54 M HN -0.066 nan 8.290 nan 0.000 0.461 55 R N 2.076 122.627 120.500 0.085 0.000 2.608 55 R HA 0.411 4.752 4.340 0.001 0.000 0.277 55 R C -0.844 175.546 176.300 0.150 0.000 1.341 55 R CA -0.162 55.993 56.100 0.091 0.000 1.199 55 R CB -0.326 30.011 30.300 0.062 0.000 1.156 55 R HN 0.607 nan 8.270 nan 0.000 0.558 56 I N 4.453 125.137 120.570 0.191 0.000 2.668 56 I HA -0.034 4.137 4.170 0.001 0.000 0.285 56 I C -0.218 176.006 176.117 0.178 0.000 1.168 56 I CA 0.260 61.731 61.300 0.286 0.000 1.424 56 I CB 0.808 39.011 38.000 0.338 0.000 1.377 56 I HN 0.237 nan 8.210 nan 0.000 0.560 57 V N 7.154 127.152 119.914 0.140 0.000 2.525 57 V HA 0.232 4.353 4.120 0.001 0.000 0.299 57 V C 0.153 176.237 176.094 -0.017 0.000 1.034 57 V CA -1.015 61.311 62.300 0.043 0.000 0.863 57 V CB 1.755 33.581 31.823 0.006 0.000 0.999 57 V HN 0.663 nan 8.190 nan 0.000 0.423 58 K N 6.800 127.177 120.400 -0.039 0.000 2.382 58 K HA 0.322 4.643 4.320 0.001 0.000 0.275 58 K C -2.374 174.134 176.600 -0.153 0.000 1.009 58 K CA -0.980 55.245 56.287 -0.103 0.000 0.970 58 K CB 1.183 33.635 32.500 -0.080 0.000 0.934 58 K HN 0.448 nan 8.250 nan 0.000 0.479 59 P HA 0.221 nan 4.420 nan 0.000 0.292 59 P C -1.496 175.668 177.300 -0.227 0.000 1.283 59 P CA -0.700 62.217 63.100 -0.306 0.000 0.835 59 P CB 1.239 32.585 31.700 -0.590 0.000 1.017 60 K N 1.863 122.160 120.400 -0.172 0.000 2.172 60 K HA 0.334 4.655 4.320 0.001 0.000 0.276 60 K C 0.070 176.598 176.600 -0.119 0.000 1.013 60 K CA -1.026 55.191 56.287 -0.116 0.000 0.913 60 K CB 0.633 33.085 32.500 -0.079 0.000 1.055 60 K HN 0.213 nan 8.250 nan 0.000 0.461 61 V N 1.971 121.835 119.914 -0.084 0.000 2.655 61 V HA 0.074 4.194 4.120 0.001 0.000 0.300 61 V C 0.831 176.892 176.094 -0.055 0.000 1.044 61 V CA -0.548 61.712 62.300 -0.067 0.000 1.095 61 V CB 0.625 32.432 31.823 -0.026 0.000 0.952 61 V HN 0.849 nan 8.190 nan 0.000 0.485 62 A N 4.600 127.381 122.820 -0.066 0.000 2.425 62 A HA 0.515 4.836 4.320 0.001 0.000 0.249 62 A C 0.696 178.270 177.584 -0.017 0.000 1.084 62 A CA 0.028 52.036 52.037 -0.049 0.000 0.781 62 A CB 0.129 19.089 19.000 -0.066 0.000 1.019 62 A HN 1.126 nan 8.150 nan 0.000 0.490 63 S N 2.091 117.794 115.700 0.006 0.000 2.632 63 S HA 0.355 4.825 4.470 0.001 0.000 0.271 63 S C 0.857 175.489 174.600 0.053 0.000 1.260 63 S CA -0.056 58.163 58.200 0.033 0.000 1.010 63 S CB 0.815 64.033 63.200 0.029 0.000 0.965 63 S HN 0.764 nan 8.310 nan 0.000 0.534 64 M N 1.340 120.991 119.600 0.085 0.000 2.358 64 M HA -0.081 4.400 4.480 0.001 0.000 0.264 64 M C 1.652 178.004 176.300 0.087 0.000 1.064 64 M CA 1.507 56.874 55.300 0.112 0.000 1.093 64 M CB -0.553 32.122 32.600 0.124 0.000 1.401 64 M HN 0.800 nan 8.290 nan 0.000 0.440 65 E N -0.639 119.601 120.200 0.066 0.000 2.230 65 E HA -0.113 4.238 4.350 0.001 0.000 0.192 65 E C 1.655 178.293 176.600 0.064 0.000 0.987 65 E CA 0.997 57.433 56.400 0.059 0.000 0.841 65 E CB -0.545 29.181 29.700 0.044 0.000 0.783 65 E HN 0.667 nan 8.360 nan 0.000 0.481 66 E N 0.666 120.902 120.200 0.060 0.000 2.112 66 E HA 0.033 4.384 4.350 0.001 0.000 0.190 66 E C 2.158 178.815 176.600 0.095 0.000 0.979 66 E CA 0.655 57.093 56.400 0.062 0.000 0.814 66 E CB -0.052 29.671 29.700 0.037 0.000 0.762 66 E HN 0.207 nan 8.360 nan 0.000 0.460 67 M N 0.335 119.996 119.600 0.103 0.000 2.254 67 M HA -0.023 4.457 4.480 0.001 0.000 0.265 67 M C 2.401 178.835 176.300 0.222 0.000 1.066 67 M CA 0.971 56.373 55.300 0.170 0.000 1.123 67 M CB -0.119 32.543 32.600 0.103 0.000 1.388 67 M HN 0.052 nan 8.290 nan 0.000 0.425 68 A N 0.737 123.648 122.820 0.153 0.000 2.178 68 A HA -0.107 4.214 4.320 0.001 0.000 0.218 68 A C 2.140 179.792 177.584 0.113 0.000 1.157 68 A CA 1.765 53.881 52.037 0.131 0.000 0.689 68 A CB -1.181 17.875 19.000 0.094 0.000 0.787 68 A HN 0.620 nan 8.150 nan 0.000 0.465 69 T N -4.638 109.994 114.554 0.129 0.000 3.051 69 T HA -0.020 4.331 4.350 0.001 0.000 0.269 69 T C 1.164 175.964 174.700 0.166 0.000 1.127 69 T CA 1.408 63.581 62.100 0.122 0.000 1.107 69 T CB -0.237 68.700 68.868 0.114 0.000 0.898 69 T HN 0.459 nan 8.240 nan 0.000 0.517 70 F N 0.586 120.526 119.950 -0.017 0.000 2.334 70 F HA 0.351 4.879 4.527 0.001 0.000 0.269 70 F C 0.720 176.417 175.800 -0.172 0.000 0.879 70 F CA -0.848 57.065 58.000 -0.145 0.000 1.102 70 F CB 0.343 39.191 39.000 -0.253 0.000 1.032 70 F HN 0.068 nan 8.300 nan 0.000 0.782 71 H N 1.509 120.484 119.070 -0.158 0.000 2.551 71 H HA 0.295 4.852 4.556 0.001 0.000 0.358 71 H C 0.300 175.600 175.328 -0.048 0.000 1.151 71 H CA 0.659 56.601 56.048 -0.176 0.000 1.374 71 H CB 1.039 30.890 29.762 0.149 0.000 1.473 71 H HN 0.158 nan 8.280 nan 0.000 0.574 72 T N -0.936 113.686 114.554 0.113 0.000 2.904 72 T HA 0.016 4.366 4.350 0.001 0.000 0.290 72 T C 1.040 175.831 174.700 0.151 0.000 1.018 72 T CA -0.803 61.358 62.100 0.102 0.000 1.075 72 T CB 0.985 69.909 68.868 0.093 0.000 0.986 72 T HN 0.435 nan 8.240 nan 0.000 0.523 73 D N 1.351 121.810 120.400 0.098 0.000 2.117 73 D HA -0.096 4.545 4.640 0.001 0.000 0.197 73 D C 2.356 178.695 176.300 0.066 0.000 0.987 73 D CA 1.539 55.586 54.000 0.077 0.000 0.829 73 D CB -0.412 40.421 40.800 0.055 0.000 0.961 73 D HN 0.782 nan 8.370 nan 0.000 0.460 74 A N 0.586 123.461 122.820 0.092 0.000 1.908 74 A HA -0.248 4.073 4.320 0.001 0.000 0.218 74 A C 2.163 179.745 177.584 -0.003 0.000 1.181 74 A CA 1.420 53.515 52.037 0.098 0.000 0.627 74 A CB -0.992 18.119 19.000 0.185 0.000 0.818 74 A HN 0.332 nan 8.150 nan 0.000 0.445 75 Y N 0.387 120.637 120.300 -0.084 0.000 2.133 75 Y HA -0.103 4.447 4.550 0.001 0.000 0.287 75 Y C 1.993 177.813 175.900 -0.134 0.000 1.134 75 Y CA 1.707 59.646 58.100 -0.269 0.000 1.133 75 Y CB -0.534 37.915 38.460 -0.018 0.000 0.987 75 Y HN 0.197 nan 8.280 nan 0.000 0.502 76 L N 0.058 121.192 121.223 -0.149 0.000 2.079 76 L HA -0.281 4.060 4.340 0.001 0.000 0.210 76 L C 2.555 179.386 176.870 -0.065 0.000 1.081 76 L CA 1.324 56.103 54.840 -0.101 0.000 0.752 76 L CB -0.655 41.456 42.059 0.086 0.000 0.896 76 L HN 0.276 nan 8.230 nan 0.000 0.433 77 Q N -0.913 118.839 119.800 -0.081 0.000 2.084 77 Q HA -0.247 4.093 4.340 0.001 0.000 0.202 77 Q C 2.129 178.036 176.000 -0.155 0.000 0.978 77 Q CA 1.766 57.509 55.803 -0.100 0.000 0.844 77 Q CB -0.557 28.154 28.738 -0.046 0.000 0.898 77 Q HN 0.579 nan 8.270 nan 0.000 0.426 78 H N 0.514 119.405 119.070 -0.299 0.000 2.357 78 H HA 0.045 4.601 4.556 0.001 0.000 0.301 78 H C 2.038 177.196 175.328 -0.283 0.000 1.082 78 H CA 1.105 56.959 56.048 -0.323 0.000 1.342 78 H CB -0.130 29.269 29.762 -0.605 0.000 1.389 78 H HN 0.093 nan 8.280 nan 0.000 0.511 79 L N 0.110 121.161 121.223 -0.286 0.000 2.079 79 L HA -0.241 4.100 4.340 0.001 0.000 0.210 79 L C 2.500 179.348 176.870 -0.037 0.000 1.081 79 L CA 1.807 56.554 54.840 -0.155 0.000 0.752 79 L CB -0.336 41.603 42.059 -0.199 0.000 0.896 79 L HN 0.492 nan 8.230 nan 0.000 0.433 80 Q N -0.136 119.559 119.800 -0.176 0.000 1.990 80 Q HA -0.289 4.052 4.340 0.001 0.000 0.200 80 Q C 2.178 177.956 176.000 -0.370 0.000 0.980 80 Q CA 1.786 57.241 55.803 -0.580 0.000 0.832 80 Q CB 0.066 28.304 28.738 -0.833 0.000 0.897 80 Q HN 0.151 nan 8.270 nan 0.000 0.427 81 K N -0.283 119.927 120.400 -0.317 0.000 2.015 81 K HA -0.183 4.138 4.320 0.001 0.000 0.216 81 K C 1.837 178.289 176.600 -0.246 0.000 1.052 81 K CA 1.892 58.018 56.287 -0.268 0.000 0.937 81 K CB -0.567 31.760 32.500 -0.288 0.000 0.719 81 K HN 0.153 nan 8.250 nan 0.000 0.446 82 V N 0.124 119.860 119.914 -0.297 0.000 2.568 82 V HA -0.152 3.969 4.120 0.001 0.000 0.253 82 V C 1.481 177.507 176.094 -0.113 0.000 1.072 82 V CA 1.430 63.610 62.300 -0.200 0.000 1.084 82 V CB -0.369 31.343 31.823 -0.185 0.000 0.676 82 V HN 0.338 nan 8.190 nan 0.000 0.469 93 S N 0.057 115.935 115.700 0.298 0.000 2.402 93 S HA -0.046 4.425 4.470 0.001 0.000 0.229 93 S C 1.579 176.320 174.600 0.236 0.000 1.021 93 S CA 0.376 58.832 58.200 0.427 0.000 0.974 93 S CB -0.149 63.277 63.200 0.376 0.000 0.800 93 S HN 0.484 nan 8.310 nan 0.000 0.484 94 I N 1.955 122.610 120.570 0.142 0.000 3.441 94 I HA 0.011 4.181 4.170 0.001 0.000 0.316 94 I C 1.717 177.838 176.117 0.006 0.000 1.214 94 I CA 0.953 62.301 61.300 0.081 0.000 1.226 94 I CB -1.483 36.553 38.000 0.059 0.000 0.993 94 I HN 0.444 nan 8.210 nan 0.000 0.563 95 E N -0.379 119.790 120.200 -0.052 0.000 2.541 95 E HA -0.010 4.341 4.350 0.001 0.000 0.219 95 E C 0.788 177.118 176.600 -0.450 0.000 0.922 95 E CA 0.129 56.371 56.400 -0.264 0.000 1.095 95 E CB 0.519 29.991 29.700 -0.379 0.000 1.112 95 E HN 0.392 nan 8.360 nan 0.000 0.516 96 Y N -0.615 119.687 120.300 0.004 0.000 2.557 96 Y HA 0.349 4.900 4.550 0.001 0.000 0.247 96 Y C 1.096 177.073 175.900 0.127 0.000 1.164 96 Y CA 0.407 58.558 58.100 0.085 0.000 1.218 96 Y CB 1.747 40.321 38.460 0.191 0.000 1.210 96 Y HN 0.178 nan 8.280 nan 0.000 0.529 97 G N 0.821 109.727 108.800 0.175 0.000 2.136 97 G HA2 -0.274 3.686 3.960 0.001 0.000 0.242 97 G HA3 -0.274 3.686 3.960 0.001 0.000 0.242 97 G C -0.090 174.927 174.900 0.196 0.000 0.989 97 G CA -0.087 45.099 45.100 0.142 0.000 0.682 97 G HN 0.277 nan 8.290 nan 0.000 0.522 98 L N 1.171 122.554 121.223 0.268 0.000 2.389 98 L HA 0.593 4.934 4.340 0.001 0.000 0.265 98 L C 1.324 178.331 176.870 0.229 0.000 1.167 98 L CA 0.297 55.317 54.840 0.300 0.000 1.045 98 L CB 0.078 42.365 42.059 0.379 0.000 1.351 98 L HN 0.325 nan 8.230 nan 0.000 0.419 99 G N -0.503 108.415 108.800 0.195 0.000 3.420 99 G HA2 -0.027 3.934 3.960 0.001 0.000 0.183 99 G HA3 -0.027 3.934 3.960 0.001 0.000 0.183 99 G C 0.161 175.185 174.900 0.207 0.000 1.315 99 G CA -0.018 45.190 45.100 0.181 0.000 0.958 99 G HN 0.159 nan 8.290 nan 0.000 0.745 100 Y N 1.748 122.082 120.300 0.057 0.000 2.049 100 Y HA 0.042 4.592 4.550 0.001 0.000 0.277 100 Y C 3.005 178.945 175.900 0.068 0.000 1.143 100 Y CA 2.756 60.882 58.100 0.043 0.000 1.115 100 Y CB -0.740 37.733 38.460 0.020 0.000 0.975 100 Y HN 0.320 nan 8.280 nan 0.000 0.487 101 A N -1.094 121.723 122.820 -0.004 0.000 1.873 101 A HA -0.113 4.208 4.320 0.001 0.000 0.215 101 A C 1.289 178.940 177.584 0.113 0.000 1.186 101 A CA 1.432 53.502 52.037 0.056 0.000 0.616 101 A CB -1.170 17.789 19.000 -0.067 0.000 0.823 101 A HN 0.458 nan 8.150 nan 0.000 0.442 102 C N 0.804 120.141 119.300 0.061 0.000 2.376 102 C HA 0.453 4.914 4.460 0.001 0.000 0.341 102 C C -2.548 172.644 174.990 0.337 0.000 1.106 102 C CA -1.649 57.401 59.018 0.053 0.000 1.631 102 C CB -0.413 27.195 27.740 -0.219 0.000 1.649 102 C HN 0.311 nan 8.230 nan 0.000 0.456 103 P HA 0.064 nan 4.420 nan 0.000 0.269 103 P C 0.228 177.671 177.300 0.239 0.000 1.211 103 P CA 0.441 63.674 63.100 0.221 0.000 0.781 103 P CB 0.628 32.399 31.700 0.119 0.000 0.877 104 A N 1.667 124.579 122.820 0.154 0.000 2.840 104 A HA 0.151 4.472 4.320 0.001 0.000 0.269 104 A C 0.418 178.019 177.584 0.030 0.000 1.439 104 A CA 0.095 52.194 52.037 0.104 0.000 1.083 104 A CB -1.300 17.763 19.000 0.104 0.000 1.019 104 A HN 0.441 nan 8.150 nan 0.000 0.607 105 T N 1.957 116.513 114.554 0.003 0.000 2.937 105 T HA 0.134 4.485 4.350 0.001 0.000 0.316 105 T C 0.522 175.199 174.700 -0.038 0.000 1.079 105 T CA 0.319 62.404 62.100 -0.024 0.000 1.131 105 T CB 0.318 69.162 68.868 -0.040 0.000 1.000 105 T HN 0.743 nan 8.240 nan 0.000 0.549 106 E N 1.218 121.401 120.200 -0.028 0.000 2.299 106 E HA 0.403 4.753 4.350 0.001 0.000 0.272 106 E C 1.014 177.604 176.600 -0.017 0.000 1.043 106 E CA -0.234 56.151 56.400 -0.024 0.000 0.895 106 E CB 0.133 29.820 29.700 -0.022 0.000 1.011 106 E HN 0.849 nan 8.360 nan 0.000 0.432 107 G N 3.802 112.605 108.800 0.005 0.000 2.195 107 G HA2 -0.340 3.621 3.960 0.001 0.000 0.224 107 G HA3 -0.340 3.621 3.960 0.001 0.000 0.224 107 G C 0.742 175.693 174.900 0.086 0.000 0.990 107 G CA 0.187 45.313 45.100 0.043 0.000 0.639 107 G HN 0.775 nan 8.290 nan 0.000 0.514 108 I N -2.041 118.544 120.570 0.026 0.000 2.264 108 I HA -0.027 4.143 4.170 0.001 0.000 0.248 108 I C 2.284 178.437 176.117 0.061 0.000 1.111 108 I CA 1.861 63.164 61.300 0.005 0.000 1.382 108 I CB -0.587 37.164 38.000 -0.415 0.000 1.060 108 I HN 0.149 nan 8.210 nan 0.000 0.418 109 F N 2.948 122.862 119.950 -0.059 0.000 2.069 109 F HA -0.266 4.262 4.527 0.002 0.000 0.298 109 F C 2.248 178.051 175.800 0.004 0.000 1.113 109 F CA 2.178 60.147 58.000 -0.051 0.000 1.214 109 F CB -0.330 38.621 39.000 -0.082 0.000 0.978 109 F HN 0.078 nan 8.300 nan 0.000 0.474 110 D N -0.893 119.664 120.400 0.262 0.000 2.144 110 D HA -0.262 4.379 4.640 0.001 0.000 0.199 110 D C 2.052 178.427 176.300 0.126 0.000 0.984 110 D CA 1.616 55.725 54.000 0.183 0.000 0.834 110 D CB -0.879 40.027 40.800 0.177 0.000 0.955 110 D HN 0.518 nan 8.370 nan 0.000 0.465 111 Y N 1.556 121.855 120.300 -0.001 0.000 2.114 111 Y HA -0.221 4.330 4.550 0.001 0.000 0.284 111 Y C 2.461 178.346 175.900 -0.024 0.000 1.143 111 Y CA 1.554 59.664 58.100 0.016 0.000 1.135 111 Y CB 0.064 38.560 38.460 0.060 0.000 0.980 111 Y HN -0.048 nan 8.280 nan 0.000 0.499 112 A N 0.762 123.477 122.820 -0.175 0.000 1.902 112 A HA -0.186 4.135 4.320 0.001 0.000 0.217 112 A C 2.344 179.747 177.584 -0.301 0.000 1.181 112 A CA 1.760 53.615 52.037 -0.304 0.000 0.623 112 A CB -1.467 17.431 19.000 -0.169 0.000 0.818 112 A HN 0.649 nan 8.150 nan 0.000 0.443 113 A N -0.104 122.529 122.820 -0.312 0.000 1.908 113 A HA 0.091 4.412 4.320 0.001 0.000 0.218 113 A C 2.496 179.994 177.584 -0.143 0.000 1.181 113 A CA 2.280 54.163 52.037 -0.256 0.000 0.627 113 A CB -1.005 17.845 19.000 -0.251 0.000 0.818 113 A HN 1.093 nan 8.150 nan 0.000 0.445 114 A N -0.197 122.580 122.820 -0.072 0.000 1.898 114 A HA -0.044 4.277 4.320 0.001 0.000 0.216 114 A C 2.107 179.680 177.584 -0.017 0.000 1.181 114 A CA 1.511 53.552 52.037 0.007 0.000 0.620 114 A CB -0.529 18.575 19.000 0.173 0.000 0.819 114 A HN 0.513 nan 8.150 nan 0.000 0.442 115 I N -0.637 119.865 120.570 -0.113 0.000 2.353 115 I HA -0.108 4.063 4.170 0.001 0.000 0.248 115 I C 2.658 178.627 176.117 -0.246 0.000 1.119 115 I CA 0.898 62.070 61.300 -0.213 0.000 1.417 115 I CB -0.681 36.910 38.000 -0.681 0.000 1.078 115 I HN 0.391 nan 8.210 nan 0.000 0.421 116 G N 0.954 109.618 108.800 -0.226 0.000 2.433 116 G HA2 -0.181 3.780 3.960 0.001 0.000 0.216 116 G HA3 -0.181 3.780 3.960 0.001 0.000 0.216 116 G C 1.735 176.557 174.900 -0.130 0.000 1.186 116 G CA 0.819 45.831 45.100 -0.147 0.000 0.779 116 G HN 0.464 nan 8.290 nan 0.000 0.543 117 G N 1.041 109.759 108.800 -0.137 0.000 2.422 117 G HA2 0.042 4.003 3.960 0.001 0.000 0.218 117 G HA3 0.042 4.003 3.960 0.001 0.000 0.218 117 G C 2.018 176.802 174.900 -0.194 0.000 1.146 117 G CA 1.511 46.529 45.100 -0.137 0.000 0.769 117 G HN 0.664 nan 8.290 nan 0.000 0.547 118 A N 0.089 122.746 122.820 -0.271 0.000 1.972 118 A HA 0.015 4.336 4.320 0.001 0.000 0.219 118 A C 2.493 179.931 177.584 -0.244 0.000 1.169 118 A CA 2.354 54.163 52.037 -0.378 0.000 0.635 118 A CB -0.637 18.018 19.000 -0.574 0.000 0.810 118 A HN 0.292 nan 8.150 nan 0.000 0.446 119 T N -0.258 114.187 114.554 -0.182 0.000 2.978 119 T HA 0.087 4.438 4.350 0.001 0.000 0.262 119 T C 1.759 176.393 174.700 -0.111 0.000 1.063 119 T CA 0.997 63.012 62.100 -0.143 0.000 1.140 119 T CB -0.251 68.543 68.868 -0.123 0.000 0.886 119 T HN 0.398 nan 8.240 nan 0.000 0.470 120 I N 1.213 121.725 120.570 -0.098 0.000 2.252 120 I HA -0.164 4.007 4.170 0.001 0.000 0.245 120 I C 2.649 178.723 176.117 -0.072 0.000 1.102 120 I CA 1.076 62.337 61.300 -0.065 0.000 1.385 120 I CB -0.477 37.494 38.000 -0.049 0.000 1.064 120 I HN 0.214 nan 8.210 nan 0.000 0.414 121 T N 0.704 115.196 114.554 -0.103 0.000 2.759 121 T HA -0.171 4.180 4.350 0.001 0.000 0.269 121 T C 1.941 176.584 174.700 -0.094 0.000 1.042 121 T CA 1.471 63.510 62.100 -0.103 0.000 1.140 121 T CB -0.214 68.565 68.868 -0.148 0.000 0.864 121 T HN 0.487 nan 8.240 nan 0.000 0.455 122 A N 1.042 123.794 122.820 -0.113 0.000 1.929 122 A HA 0.325 4.646 4.320 0.001 0.000 0.216 122 A C 2.601 180.141 177.584 -0.073 0.000 1.176 122 A CA 1.500 53.474 52.037 -0.105 0.000 0.628 122 A CB -0.883 18.032 19.000 -0.140 0.000 0.816 122 A HN 0.486 nan 8.150 nan 0.000 0.444 123 A N -0.859 121.924 122.820 -0.062 0.000 1.898 123 A HA -0.172 4.149 4.320 0.001 0.000 0.216 123 A C 2.129 179.713 177.584 0.001 0.000 1.181 123 A CA 2.022 54.038 52.037 -0.035 0.000 0.620 123 A CB -0.523 18.462 19.000 -0.026 0.000 0.819 123 A HN 0.480 nan 8.150 nan 0.000 0.442 124 Q N -0.135 119.663 119.800 -0.004 0.000 2.152 124 Q HA -0.187 4.153 4.340 0.001 0.000 0.206 124 Q C 1.979 177.992 176.000 0.021 0.000 0.985 124 Q CA 2.276 58.087 55.803 0.014 0.000 0.863 124 Q CB -1.097 27.640 28.738 -0.003 0.000 0.904 124 Q HN 0.676 nan 8.270 nan 0.000 0.422 125 C N -0.403 118.899 119.300 0.003 0.000 2.425 125 C HA -0.085 4.376 4.460 0.001 0.000 0.277 125 C C 2.319 177.329 174.990 0.034 0.000 1.280 125 C CA 0.340 59.364 59.018 0.010 0.000 1.744 125 C CB -1.106 26.629 27.740 -0.008 0.000 1.989 125 C HN 0.482 nan 8.230 nan 0.000 0.491 126 L N 1.343 122.589 121.223 0.038 0.000 2.093 126 L HA -0.006 4.334 4.340 0.001 0.000 0.208 126 L C 2.017 178.996 176.870 0.183 0.000 1.085 126 L CA 1.824 56.709 54.840 0.075 0.000 0.755 126 L CB -1.221 40.845 42.059 0.011 0.000 0.904 126 L HN 0.505 nan 8.230 nan 0.000 0.435 127 I N -4.021 116.658 120.570 0.181 0.000 3.764 127 I HA 0.126 4.297 4.170 0.001 0.000 0.312 127 I C -0.034 176.135 176.117 0.087 0.000 1.340 127 I CA 0.357 61.773 61.300 0.194 0.000 1.195 127 I CB -0.242 37.865 38.000 0.178 0.000 1.068 127 I HN -0.033 nan 8.210 nan 0.000 0.421 128 D N 1.231 121.675 120.400 0.073 0.000 2.594 128 D HA 0.177 4.817 4.640 0.001 0.000 0.256 128 D C 1.623 177.947 176.300 0.040 0.000 1.393 128 D CA 0.552 54.576 54.000 0.040 0.000 0.797 128 D CB 1.179 41.995 40.800 0.028 0.000 1.110 128 D HN 0.456 nan 8.370 nan 0.000 0.495 129 G N 1.950 110.785 108.800 0.059 0.000 2.230 129 G HA2 -0.431 3.530 3.960 0.001 0.000 0.270 129 G HA3 -0.431 3.530 3.960 0.001 0.000 0.270 129 G C 1.186 176.110 174.900 0.041 0.000 0.987 129 G CA 1.104 46.236 45.100 0.053 0.000 0.664 129 G HN 0.442 nan 8.290 nan 0.000 0.539 130 M N 0.000 119.621 119.600 0.035 0.000 2.530 130 M HA 0.116 4.596 4.480 0.001 0.000 0.261 130 M C 1.138 177.454 176.300 0.025 0.000 1.067 130 M CA 1.910 57.225 55.300 0.026 0.000 1.071 130 M CB -0.416 32.196 32.600 0.021 0.000 1.405 130 M HN 1.095 nan 8.290 nan 0.000 0.478 131 C N -3.690 115.628 119.300 0.030 0.000 3.034 131 C HA 0.340 4.801 4.460 0.001 0.000 0.336 131 C C 0.108 175.116 174.990 0.031 0.000 1.304 131 C CA -1.204 57.829 59.018 0.025 0.000 1.197 131 C CB 1.197 28.946 27.740 0.016 0.000 1.373 131 C HN 0.355 nan 8.230 nan 0.000 0.459 132 K N 0.003 120.416 120.400 0.022 0.000 2.374 132 K HA 0.671 4.992 4.320 0.001 0.000 0.202 132 K C -0.566 176.033 176.600 -0.002 0.000 1.040 132 K CA 0.291 56.593 56.287 0.025 0.000 1.085 132 K CB 0.516 33.034 32.500 0.030 0.000 0.873 132 K HN 0.716 nan 8.250 nan 0.000 0.539 133 V N 0.748 120.652 119.914 -0.016 0.000 2.789 133 V HA 0.610 4.730 4.120 0.001 0.000 0.300 133 V C -1.438 174.623 176.094 -0.055 0.000 1.184 133 V CA -0.997 61.277 62.300 -0.044 0.000 0.930 133 V CB 1.657 33.453 31.823 -0.045 0.000 1.041 133 V HN 0.095 nan 8.190 nan 0.000 0.430 134 A N 5.514 128.279 122.820 -0.091 0.000 2.374 134 A HA 0.997 5.318 4.320 0.001 0.000 0.317 134 A C -1.097 176.369 177.584 -0.197 0.000 1.094 134 A CA -0.590 51.382 52.037 -0.109 0.000 0.765 134 A CB 1.385 20.326 19.000 -0.098 0.000 1.268 134 A HN 0.758 nan 8.150 nan 0.000 0.438 135 I N 1.638 122.069 120.570 -0.233 0.000 2.545 135 I HA 0.396 4.567 4.170 0.001 0.000 0.292 135 I C -0.694 175.144 176.117 -0.465 0.000 1.040 135 I CA -0.609 60.427 61.300 -0.439 0.000 1.068 135 I CB 2.416 40.122 38.000 -0.489 0.000 1.251 135 I HN 0.656 nan 8.210 nan 0.000 0.424 136 N N 4.977 123.358 118.700 -0.531 0.000 2.685 136 N HA 0.216 4.956 4.740 0.001 0.000 0.252 136 N C -0.173 175.161 175.510 -0.293 0.000 1.261 136 N CA -0.592 52.258 53.050 -0.334 0.000 0.768 136 N CB 0.499 38.862 38.487 -0.207 0.000 1.304 136 N HN 0.587 nan 8.380 nan 0.000 0.536 137 W N 1.433 122.600 121.300 -0.221 0.000 2.392 137 W HA -0.051 4.610 4.660 0.003 0.000 0.279 137 W C 1.628 177.962 176.519 -0.309 0.000 1.225 137 W CA 0.297 57.384 57.345 -0.430 0.000 1.233 137 W CB 0.254 29.531 29.460 -0.305 0.000 1.122 137 W HN 0.401 nan 8.180 nan 0.000 0.561 138 S N -0.265 115.501 115.700 0.111 0.000 2.607 138 S HA 0.122 4.593 4.470 0.001 0.000 0.224 138 S C 1.009 175.593 174.600 -0.026 0.000 0.969 138 S CA 0.458 58.709 58.200 0.084 0.000 0.927 138 S CB -0.454 62.712 63.200 -0.058 0.000 0.772 138 S HN 0.241 nan 8.310 nan 0.000 0.533 139 G N -0.414 108.341 108.800 -0.076 0.000 2.671 139 G HA2 0.518 4.479 3.960 0.001 0.000 0.275 139 G HA3 0.518 4.479 3.960 0.001 0.000 0.275 139 G C 0.563 175.435 174.900 -0.047 0.000 1.368 139 G CA -0.207 44.780 45.100 -0.189 0.000 1.044 139 G HN 0.607 nan 8.290 nan 0.000 0.543 140 G N -2.533 106.257 108.800 -0.017 0.000 2.135 140 G HA2 -0.182 3.778 3.960 0.001 0.000 0.183 140 G HA3 -0.182 3.778 3.960 0.001 0.000 0.183 140 G C -0.119 174.917 174.900 0.227 0.000 1.004 140 G CA -0.045 45.108 45.100 0.089 0.000 0.677 140 G HN 0.483 nan 8.290 nan 0.000 0.512 141 W N 2.661 123.968 121.300 0.012 0.000 2.110 141 W HA 0.423 5.083 4.660 0.001 0.000 0.450 141 W C 1.525 178.108 176.519 0.107 0.000 0.893 141 W CA -0.312 57.070 57.345 0.062 0.000 1.688 141 W CB -1.347 28.165 29.460 0.086 0.000 1.779 141 W HN 0.645 nan 8.180 nan 0.000 0.300 142 H N -1.436 117.692 119.070 0.097 0.000 2.547 142 H HA 0.020 4.576 4.556 0.001 0.000 0.266 142 H C 1.035 176.289 175.328 -0.123 0.000 0.988 142 H CA 0.565 56.587 56.048 -0.043 0.000 1.147 142 H CB 0.242 29.986 29.762 -0.030 0.000 1.365 142 H HN 0.267 nan 8.280 nan 0.000 0.589 143 H N 1.146 120.350 119.070 0.223 0.000 2.544 143 H HA 0.314 4.871 4.556 0.001 0.000 0.269 143 H C 1.053 176.419 175.328 0.064 0.000 0.970 143 H CA 0.451 56.521 56.048 0.036 0.000 1.219 143 H CB 0.090 29.884 29.762 0.053 0.000 1.421 143 H HN 0.466 nan 8.280 nan 0.000 0.555 144 A N 2.469 125.438 122.820 0.249 0.000 2.520 144 A HA 0.146 4.467 4.320 0.001 0.000 0.245 144 A C 0.615 178.356 177.584 0.261 0.000 1.072 144 A CA -0.055 52.135 52.037 0.255 0.000 0.761 144 A CB 0.491 19.721 19.000 0.383 0.000 1.004 144 A HN 0.035 nan 8.150 nan 0.000 0.499 145 K N 1.232 121.720 120.400 0.148 0.000 2.148 145 K HA 0.169 4.490 4.320 0.001 0.000 0.239 145 K C 1.352 177.899 176.600 -0.088 0.000 1.018 145 K CA -0.287 56.047 56.287 0.079 0.000 0.923 145 K CB 0.997 33.483 32.500 -0.024 0.000 1.117 145 K HN 0.804 nan 8.250 nan 0.000 0.477 146 K N 0.176 120.333 120.400 -0.404 0.000 2.209 146 K HA -0.162 4.158 4.320 0.001 0.000 0.204 146 K C 0.182 176.527 176.600 -0.425 0.000 1.048 146 K CA 2.148 57.857 56.287 -0.963 0.000 0.940 146 K CB 0.046 31.999 32.500 -0.913 0.000 0.729 146 K HN 0.530 nan 8.250 nan 0.000 0.451 147 D N -0.389 119.822 120.400 -0.314 0.000 2.760 147 D HA 0.133 4.774 4.640 0.001 0.000 0.314 147 D C -0.949 175.146 176.300 -0.341 0.000 1.464 147 D CA -0.474 53.381 54.000 -0.241 0.000 0.797 147 D CB 0.156 40.963 40.800 0.012 0.000 1.149 147 D HN 0.452 nan 8.370 nan 0.000 0.455 148 E N 0.132 119.990 120.200 -0.569 0.000 2.354 148 E HA 0.573 4.924 4.350 0.001 0.000 0.283 148 E C -1.578 174.903 176.600 -0.198 0.000 0.938 148 E CA -0.876 55.359 56.400 -0.274 0.000 0.777 148 E CB 1.840 31.485 29.700 -0.091 0.000 1.222 148 E HN 0.103 nan 8.360 nan 0.000 0.423 149 A N 2.498 125.332 122.820 0.023 0.000 2.340 149 A HA 0.691 5.012 4.320 0.001 0.000 0.268 149 A C -0.376 177.214 177.584 0.011 0.000 1.100 149 A CA -0.043 52.041 52.037 0.078 0.000 0.803 149 A CB 1.441 20.546 19.000 0.175 0.000 1.043 149 A HN 0.402 nan 8.150 nan 0.000 0.488 150 S N 0.157 115.842 115.700 -0.025 0.000 2.537 150 S HA 0.534 5.005 4.470 0.001 0.000 0.270 150 S C 0.234 174.764 174.600 -0.116 0.000 1.142 150 S CA 0.455 58.638 58.200 -0.027 0.000 0.870 150 S CB 0.946 64.178 63.200 0.054 0.000 1.112 150 S HN 2.608 nan 8.310 nan 0.000 0.466 151 G N 2.982 111.572 108.800 -0.350 0.000 2.412 151 G HA2 -0.220 3.741 3.960 0.001 0.000 0.297 151 G HA3 -0.220 3.741 3.960 0.001 0.000 0.297 151 G C 0.394 174.896 174.900 -0.664 0.000 0.965 151 G CA 0.675 45.244 45.100 -0.885 0.000 1.134 151 G HN 1.464 nan 8.290 nan 0.000 0.511 152 F N -4.163 115.521 119.950 -0.444 0.000 2.840 152 F HA -0.227 4.300 4.527 0.001 0.000 0.310 152 F C 1.178 176.519 175.800 -0.765 0.000 0.688 152 F CA -0.318 57.355 58.000 -0.545 0.000 1.286 152 F CB -2.316 36.424 39.000 -0.434 0.000 1.612 152 F HN 0.589 nan 8.300 nan 0.000 0.335 153 C N 0.564 119.607 119.300 -0.429 0.000 2.298 153 C HA 0.601 5.061 4.460 0.001 0.000 0.323 153 C C 1.374 176.251 174.990 -0.188 0.000 1.284 153 C CA -0.504 58.357 59.018 -0.263 0.000 1.577 153 C CB 0.173 27.973 27.740 0.101 0.000 2.249 153 C HN 0.330 nan 8.230 nan 0.000 0.497 154 Y N 1.465 121.934 120.300 0.283 0.000 2.458 154 Y HA 0.482 5.032 4.550 0.001 0.000 0.254 154 Y C 0.493 176.575 175.900 0.303 0.000 1.120 154 Y CA -0.079 58.209 58.100 0.312 0.000 1.282 154 Y CB 0.200 38.808 38.460 0.247 0.000 1.109 154 Y HN 0.592 nan 8.280 nan 0.000 0.526 155 L N 0.089 121.585 121.223 0.456 0.000 2.505 155 L HA 0.443 4.784 4.340 0.001 0.000 0.259 155 L C -1.333 175.817 176.870 0.467 0.000 0.952 155 L CA -0.830 54.178 54.840 0.280 0.000 0.840 155 L CB 1.832 43.936 42.059 0.075 0.000 1.358 155 L HN -0.161 nan 8.230 nan 0.000 0.409 156 N N 2.996 122.091 118.700 0.658 0.000 2.645 156 N HA 0.061 4.802 4.740 0.001 0.000 0.233 156 N C 0.288 175.897 175.510 0.165 0.000 1.058 156 N CA -0.164 53.100 53.050 0.356 0.000 0.942 156 N CB 0.761 39.371 38.487 0.205 0.000 1.210 156 N HN 0.768 nan 8.380 nan 0.000 0.512 157 D N 2.250 122.703 120.400 0.088 0.000 2.219 157 D HA -0.143 4.498 4.640 0.001 0.000 0.205 157 D C 1.274 177.549 176.300 -0.041 0.000 0.970 157 D CA 0.476 54.465 54.000 -0.017 0.000 0.851 157 D CB -0.013 40.712 40.800 -0.126 0.000 0.943 157 D HN 0.378 nan 8.370 nan 0.000 0.488 158 A N 1.081 123.882 122.820 -0.032 0.000 1.933 158 A HA -0.056 4.264 4.320 0.001 0.000 0.218 158 A C 2.614 180.116 177.584 -0.138 0.000 1.175 158 A CA 1.429 53.424 52.037 -0.070 0.000 0.628 158 A CB -0.737 18.225 19.000 -0.065 0.000 0.814 158 A HN 0.195 nan 8.150 nan 0.000 0.444 159 V N 0.231 120.027 119.914 -0.196 0.000 2.323 159 V HA -0.224 3.897 4.120 0.001 0.000 0.244 159 V C 2.542 178.568 176.094 -0.114 0.000 1.041 159 V CA 1.781 63.941 62.300 -0.235 0.000 1.025 159 V CB -0.828 30.498 31.823 -0.828 0.000 0.656 159 V HN 0.571 nan 8.190 nan 0.000 0.451 160 L N 0.620 121.789 121.223 -0.090 0.000 2.081 160 L HA -0.152 4.189 4.340 0.001 0.000 0.212 160 L C 2.623 179.491 176.870 -0.003 0.000 1.080 160 L CA 1.864 56.704 54.840 -0.000 0.000 0.754 160 L CB -1.241 40.837 42.059 0.033 0.000 0.893 160 L HN 0.495 nan 8.230 nan 0.000 0.433 161 G N 0.187 108.969 108.800 -0.030 0.000 2.408 161 G HA2 -0.170 3.791 3.960 0.001 0.000 0.217 161 G HA3 -0.170 3.791 3.960 0.001 0.000 0.217 161 G C 1.593 176.479 174.900 -0.024 0.000 1.150 161 G CA 0.544 45.624 45.100 -0.034 0.000 0.776 161 G HN 0.291 nan 8.290 nan 0.000 0.542 162 I N 0.332 120.884 120.570 -0.031 0.000 2.286 162 I HA -0.044 4.127 4.170 0.001 0.000 0.245 162 I C 2.552 178.686 176.117 0.028 0.000 1.104 162 I CA 0.522 61.791 61.300 -0.052 0.000 1.397 162 I CB -0.169 37.717 38.000 -0.189 0.000 1.072 162 I HN 0.088 nan 8.210 nan 0.000 0.417 163 L N 0.449 121.734 121.223 0.103 0.000 2.265 163 L HA -0.186 4.155 4.340 0.001 0.000 0.215 163 L C 2.636 179.559 176.870 0.088 0.000 1.117 163 L CA 0.866 55.785 54.840 0.131 0.000 0.782 163 L CB -0.483 41.655 42.059 0.132 0.000 0.914 163 L HN 0.244 nan 8.230 nan 0.000 0.441 164 R N 0.768 121.304 120.500 0.060 0.000 2.127 164 R HA -0.025 4.315 4.340 0.001 0.000 0.217 164 R C 1.977 178.322 176.300 0.075 0.000 1.074 164 R CA 1.224 57.357 56.100 0.055 0.000 0.991 164 R CB -0.466 29.852 30.300 0.031 0.000 0.895 164 R HN 0.247 nan 8.270 nan 0.000 0.450 165 L N 0.333 121.600 121.223 0.072 0.000 2.291 165 L HA 0.007 4.347 4.340 0.001 0.000 0.214 165 L C 2.086 179.077 176.870 0.201 0.000 1.120 165 L CA 0.502 55.421 54.840 0.131 0.000 0.799 165 L CB -0.291 41.782 42.059 0.023 0.000 0.925 165 L HN 0.076 nan 8.230 nan 0.000 0.446 166 R N 0.488 121.066 120.500 0.131 0.000 2.152 166 R HA -0.108 4.232 4.340 0.001 0.000 0.232 166 R C 2.192 178.559 176.300 0.111 0.000 1.117 166 R CA 0.959 57.135 56.100 0.127 0.000 0.981 166 R CB -0.501 29.864 30.300 0.108 0.000 0.870 166 R HN 0.403 nan 8.270 nan 0.000 0.451 167 R N 0.243 120.802 120.500 0.098 0.000 2.117 167 R HA -0.179 4.162 4.340 0.001 0.000 0.243 167 R C 2.183 178.504 176.300 0.035 0.000 1.143 167 R CA 1.849 57.986 56.100 0.063 0.000 0.968 167 R CB -0.078 30.256 30.300 0.057 0.000 0.863 167 R HN 0.190 nan 8.270 nan 0.000 0.444 168 K N -0.699 119.732 120.400 0.052 0.000 2.344 168 K HA 0.088 4.408 4.320 0.001 0.000 0.200 168 K C -0.293 176.180 176.600 -0.212 0.000 1.132 168 K CA -0.032 56.192 56.287 -0.106 0.000 0.935 168 K CB 0.448 32.829 32.500 -0.199 0.000 1.089 168 K HN -0.136 nan 8.250 nan 0.000 0.496 169 F N 2.329 122.287 119.950 0.012 0.000 2.384 169 F HA 0.204 4.732 4.527 0.002 0.000 0.338 169 F C 1.326 177.132 175.800 0.009 0.000 1.103 169 F CA -0.458 57.549 58.000 0.012 0.000 1.157 169 F CB 1.312 40.327 39.000 0.024 0.000 1.167 169 F HN -0.007 nan 8.300 nan 0.000 0.529 170 E N 1.478 121.762 120.200 0.140 0.000 2.340 170 E HA 0.091 4.442 4.350 0.001 0.000 0.194 170 E C 0.232 176.879 176.600 0.078 0.000 0.996 170 E CA 0.524 56.968 56.400 0.073 0.000 0.869 170 E CB 0.327 30.031 29.700 0.008 0.000 0.835 170 E HN 0.507 nan 8.360 nan 0.000 0.493 171 R N 1.176 121.737 120.500 0.102 0.000 2.507 171 R HA 0.354 4.695 4.340 0.001 0.000 0.298 171 R C -0.649 175.806 176.300 0.258 0.000 1.087 171 R CA -0.386 55.776 56.100 0.104 0.000 0.917 171 R CB 1.354 31.469 30.300 -0.307 0.000 1.173 171 R HN -0.075 nan 8.270 nan 0.000 0.472 172 I N 4.103 124.845 120.570 0.287 0.000 2.392 172 I HA 0.334 4.504 4.170 0.001 0.000 0.295 172 I C -0.138 176.111 176.117 0.220 0.000 0.985 172 I CA -1.038 60.367 61.300 0.175 0.000 1.221 172 I CB 1.362 39.361 38.000 -0.003 0.000 1.366 172 I HN 0.399 nan 8.210 nan 0.000 0.467 173 L N 7.691 129.030 121.223 0.193 0.000 2.313 173 L HA 0.440 4.780 4.340 0.001 0.000 0.283 173 L C -1.298 175.653 176.870 0.135 0.000 1.013 173 L CA -0.454 54.461 54.840 0.125 0.000 0.816 173 L CB 1.403 43.599 42.059 0.228 0.000 1.236 173 L HN 0.446 nan 8.230 nan 0.000 0.419 174 Y N 5.485 125.761 120.300 -0.039 0.000 2.342 174 Y HA 0.674 5.225 4.550 0.002 0.000 0.338 174 Y C -1.184 174.744 175.900 0.047 0.000 0.965 174 Y CA -0.847 57.246 58.100 -0.011 0.000 1.159 174 Y CB 1.301 39.731 38.460 -0.050 0.000 1.157 174 Y HN 0.395 nan 8.280 nan 0.000 0.486 175 V N 6.324 125.999 119.914 -0.399 0.000 2.384 175 V HA 0.263 4.384 4.120 0.001 0.000 0.287 175 V C -0.697 175.085 176.094 -0.520 0.000 1.020 175 V CA -0.832 61.278 62.300 -0.317 0.000 0.850 175 V CB 1.494 33.270 31.823 -0.079 0.000 0.987 175 V HN 0.701 nan 8.190 nan 0.000 0.436 176 D N 4.569 124.750 120.400 -0.366 0.000 2.460 176 D HA 0.357 4.998 4.640 0.001 0.000 0.232 176 D C 0.327 176.697 176.300 0.118 0.000 1.079 176 D CA -0.261 53.643 54.000 -0.159 0.000 0.864 176 D CB 1.606 42.413 40.800 0.013 0.000 1.048 176 D HN 0.477 nan 8.370 nan 0.000 0.523 177 L N 2.468 123.780 121.223 0.148 0.000 2.653 177 L HA 0.161 4.502 4.340 0.001 0.000 0.231 177 L C 1.222 178.278 176.870 0.310 0.000 1.153 177 L CA -0.173 54.828 54.840 0.269 0.000 0.933 177 L CB 0.019 42.230 42.059 0.252 0.000 1.175 177 L HN 0.329 nan 8.230 nan 0.000 0.473 178 D N 0.465 121.049 120.400 0.306 0.000 2.361 178 D HA -0.049 4.592 4.640 0.001 0.000 0.239 178 D C 1.024 177.532 176.300 0.346 0.000 1.200 178 D CA -0.222 53.974 54.000 0.326 0.000 0.915 178 D CB 1.803 42.816 40.800 0.355 0.000 1.170 178 D HN -0.023 nan 8.370 nan 0.000 0.444 179 L N 2.613 123.984 121.223 0.247 0.000 2.191 179 L HA -0.090 4.251 4.340 0.001 0.000 0.212 179 L C 0.193 177.078 176.870 0.025 0.000 1.103 179 L CA 1.639 56.453 54.840 -0.044 0.000 0.769 179 L CB -0.412 41.534 42.059 -0.188 0.000 0.908 179 L HN 0.368 nan 8.230 nan 0.000 0.438 180 H N -1.621 117.700 119.070 0.418 0.000 2.502 180 H HA 0.290 4.847 4.556 0.002 0.000 0.338 180 H C -0.438 175.115 175.328 0.375 0.000 1.155 180 H CA -0.652 55.671 56.048 0.459 0.000 1.237 180 H CB 0.439 30.501 29.762 0.500 0.000 1.534 180 H HN 0.127 nan 8.280 nan 0.000 0.523 181 H N 1.208 120.359 119.070 0.135 0.000 2.964 181 H HA 0.027 4.583 4.556 0.001 0.000 0.328 181 H C 0.555 175.780 175.328 -0.172 0.000 1.030 181 H CA -0.284 55.583 56.048 -0.302 0.000 1.445 181 H CB 0.546 29.923 29.762 -0.642 0.000 1.449 181 H HN 0.962 nan 8.280 nan 0.000 0.581 182 G N 4.671 113.320 108.800 -0.252 0.000 3.284 182 G HA2 -0.127 3.834 3.960 0.001 0.000 0.251 182 G HA3 -0.127 3.834 3.960 0.001 0.000 0.251 182 G C 0.999 175.541 174.900 -0.596 0.000 0.913 182 G CA 0.080 44.917 45.100 -0.438 0.000 1.947 182 G HN 0.862 nan 8.290 nan 0.000 0.635 183 D N 0.951 120.792 120.400 -0.931 0.000 2.149 183 D HA -0.191 4.450 4.640 0.001 0.000 0.194 183 D C 2.220 178.373 176.300 -0.246 0.000 1.001 183 D CA 1.519 55.117 54.000 -0.669 0.000 0.849 183 D CB -0.868 39.676 40.800 -0.427 0.000 0.939 183 D HN 0.260 nan 8.370 nan 0.000 0.449 184 G N 0.553 109.260 108.800 -0.156 0.000 2.446 184 G HA2 -0.230 3.731 3.960 0.001 0.000 0.217 184 G HA3 -0.230 3.731 3.960 0.001 0.000 0.217 184 G C 1.919 176.771 174.900 -0.080 0.000 1.168 184 G CA 1.788 46.861 45.100 -0.045 0.000 0.771 184 G HN 0.351 nan 8.290 nan 0.000 0.551 185 V N 0.748 120.592 119.914 -0.116 0.000 2.427 185 V HA -0.128 3.992 4.120 0.001 0.000 0.248 185 V C 2.522 178.618 176.094 0.004 0.000 1.051 185 V CA 2.152 64.359 62.300 -0.155 0.000 1.048 185 V CB -0.387 31.188 31.823 -0.412 0.000 0.666 185 V HN 0.609 nan 8.190 nan 0.000 0.456 186 E N 0.506 120.723 120.200 0.027 0.000 2.031 186 E HA -0.281 4.070 4.350 0.001 0.000 0.193 186 E C 1.866 178.507 176.600 0.067 0.000 0.994 186 E CA 1.776 58.239 56.400 0.106 0.000 0.800 186 E CB -0.132 29.646 29.700 0.131 0.000 0.752 186 E HN 0.584 nan 8.360 nan 0.000 0.447 187 D N 0.462 120.870 120.400 0.014 0.000 2.123 187 D HA -0.179 4.461 4.640 0.001 0.000 0.196 187 D C 1.863 178.167 176.300 0.006 0.000 0.992 187 D CA 1.458 55.469 54.000 0.019 0.000 0.833 187 D CB -0.504 40.311 40.800 0.025 0.000 0.954 187 D HN 0.346 nan 8.370 nan 0.000 0.455 188 A N -0.101 122.664 122.820 -0.091 0.000 1.940 188 A HA -0.160 4.161 4.320 0.001 0.000 0.219 188 A C 1.457 178.710 177.584 -0.552 0.000 1.176 188 A CA 1.167 53.005 52.037 -0.332 0.000 0.631 188 A CB -0.636 17.910 19.000 -0.757 0.000 0.814 188 A HN 0.273 nan 8.150 nan 0.000 0.446 189 F N -0.512 119.445 119.950 0.011 0.000 2.698 189 F HA 0.140 4.668 4.527 0.001 0.000 0.304 189 F C 1.990 177.801 175.800 0.019 0.000 1.108 189 F CA 0.349 58.364 58.000 0.026 0.000 1.263 189 F CB 0.197 39.190 39.000 -0.012 0.000 1.013 189 F HN 0.213 nan 8.300 nan 0.000 0.532 190 S N -0.727 115.025 115.700 0.086 0.000 2.474 190 S HA -0.134 4.337 4.470 0.001 0.000 0.235 190 S C 1.188 175.634 174.600 -0.257 0.000 0.997 190 S CA 0.942 59.085 58.200 -0.095 0.000 0.949 190 S CB -0.699 62.363 63.200 -0.231 0.000 0.766 190 S HN 0.323 nan 8.310 nan 0.000 0.517 191 F N 1.820 121.805 119.950 0.058 0.000 2.641 191 F HA 0.420 4.948 4.527 0.002 0.000 0.302 191 F C 1.080 176.900 175.800 0.032 0.000 1.098 191 F CA -0.200 57.821 58.000 0.035 0.000 1.318 191 F CB 0.593 39.602 39.000 0.016 0.000 1.035 191 F HN 0.222 nan 8.300 nan 0.000 0.551 192 T N -1.638 113.013 114.554 0.161 0.000 2.906 192 T HA 0.372 4.723 4.350 0.001 0.000 0.295 192 T C 0.666 175.333 174.700 -0.055 0.000 1.061 192 T CA -0.171 61.981 62.100 0.086 0.000 1.000 192 T CB 1.522 70.491 68.868 0.168 0.000 1.103 192 T HN -0.033 nan 8.240 nan 0.000 0.486 193 S N 2.136 117.691 115.700 -0.242 0.000 2.554 193 S HA 0.275 4.746 4.470 0.001 0.000 0.226 193 S C 1.366 175.876 174.600 -0.151 0.000 0.980 193 S CA -0.543 57.253 58.200 -0.673 0.000 0.939 193 S CB 0.046 62.395 63.200 -1.418 0.000 0.832 193 S HN 0.585 nan 8.310 nan 0.000 0.486 194 K N 1.218 121.621 120.400 0.006 0.000 2.155 194 K HA 0.216 4.536 4.320 0.001 0.000 0.203 194 K C 0.121 176.839 176.600 0.197 0.000 1.052 194 K CA 0.575 56.928 56.287 0.111 0.000 0.948 194 K CB 0.006 32.556 32.500 0.084 0.000 0.728 194 K HN 0.328 nan 8.250 nan 0.000 0.448 195 V N 2.113 122.071 119.914 0.074 0.000 2.444 195 V HA 0.330 4.450 4.120 0.001 0.000 0.294 195 V C -0.431 175.604 176.094 -0.098 0.000 1.022 195 V CA -0.601 61.644 62.300 -0.092 0.000 0.850 195 V CB 1.818 33.267 31.823 -0.623 0.000 0.992 195 V HN 0.126 nan 8.190 nan 0.000 0.426 196 M N 5.145 124.593 119.600 -0.252 0.000 2.268 196 M HA 0.596 5.077 4.480 0.001 0.000 0.344 196 M C -0.135 176.091 176.300 -0.124 0.000 1.106 196 M CA -0.237 54.885 55.300 -0.296 0.000 1.010 196 M CB 1.838 33.930 32.600 -0.846 0.000 1.649 196 M HN 0.826 nan 8.290 nan 0.000 0.443 197 T N 1.935 116.504 114.554 0.026 0.000 2.859 197 T HA 0.717 5.067 4.350 0.001 0.000 0.281 197 T C -0.759 174.012 174.700 0.120 0.000 1.005 197 T CA -0.761 61.443 62.100 0.173 0.000 1.025 197 T CB 1.516 70.568 68.868 0.307 0.000 0.977 197 T HN 0.459 nan 8.240 nan 0.000 0.458 198 V N 2.506 122.482 119.914 0.105 0.000 2.531 198 V HA 0.714 4.834 4.120 0.001 0.000 0.301 198 V C -0.260 175.894 176.094 0.100 0.000 1.034 198 V CA -0.726 61.618 62.300 0.073 0.000 0.865 198 V CB 1.805 33.647 31.823 0.031 0.000 0.995 198 V HN 1.089 nan 8.190 nan 0.000 0.424 199 S N 5.245 121.055 115.700 0.183 0.000 2.647 199 S HA 0.745 5.216 4.470 0.001 0.000 0.300 199 S C -1.260 173.525 174.600 0.308 0.000 1.129 199 S CA -0.446 57.942 58.200 0.313 0.000 1.029 199 S CB 0.918 64.429 63.200 0.517 0.000 1.007 199 S HN 0.470 nan 8.310 nan 0.000 0.484 200 L N 7.940 129.306 121.223 0.238 0.000 2.262 200 L HA 0.599 4.939 4.340 0.001 0.000 0.288 200 L C 0.292 177.352 176.870 0.318 0.000 1.035 200 L CA -0.070 54.830 54.840 0.099 0.000 0.820 200 L CB 0.804 42.868 42.059 0.009 0.000 1.204 200 L HN 0.746 nan 8.230 nan 0.000 0.424 201 H N 1.479 120.741 119.070 0.319 0.000 3.017 201 H HA 0.399 4.956 4.556 0.001 0.000 0.346 201 H C -1.085 174.485 175.328 0.402 0.000 1.286 201 H CA -1.226 55.043 56.048 0.370 0.000 1.120 201 H CB 1.551 31.513 29.762 0.334 0.000 1.860 201 H HN 0.391 nan 8.280 nan 0.000 0.542 202 K N 1.163 121.759 120.400 0.326 0.000 2.350 202 K HA 0.278 4.599 4.320 0.001 0.000 0.279 202 K C -1.580 175.199 176.600 0.300 0.000 1.027 202 K CA -0.289 56.106 56.287 0.179 0.000 0.969 202 K CB 0.441 32.677 32.500 -0.440 0.000 0.954 202 K HN 0.416 nan 8.250 nan 0.000 0.474 203 F N 3.325 123.324 119.950 0.082 0.000 2.536 203 F HA 0.413 4.940 4.527 0.001 0.000 0.322 203 F C -1.182 174.642 175.800 0.042 0.000 1.144 203 F CA -0.148 57.927 58.000 0.124 0.000 0.924 203 F CB 1.911 40.967 39.000 0.093 0.000 1.181 203 F HN 0.592 nan 8.300 nan 0.000 0.438 204 S N 6.398 121.892 115.700 -0.343 0.000 2.579 204 S HA 0.463 4.934 4.470 0.001 0.000 0.290 204 S C -3.186 171.274 174.600 -0.233 0.000 1.123 204 S CA -1.031 57.055 58.200 -0.191 0.000 0.894 204 S CB 1.405 64.555 63.200 -0.084 0.000 1.095 204 S HN 0.354 nan 8.310 nan 0.000 0.450 205 P HA 0.321 nan 4.420 nan 0.000 0.260 205 P C 0.930 178.207 177.300 -0.039 0.000 1.185 205 P CA 1.736 64.764 63.100 -0.120 0.000 0.763 205 P CB 0.262 31.928 31.700 -0.057 0.000 0.776 206 G N 2.483 111.261 108.800 -0.037 0.000 2.194 206 G HA2 -0.254 3.707 3.960 0.001 0.000 0.236 206 G HA3 -0.254 3.707 3.960 0.001 0.000 0.236 206 G C -0.145 174.797 174.900 0.070 0.000 0.987 206 G CA -0.619 44.489 45.100 0.013 0.000 0.635 206 G HN 0.508 nan 8.290 nan 0.000 0.520 207 F N 2.047 121.945 119.950 -0.086 0.000 2.405 207 F HA 0.709 5.237 4.527 0.002 0.000 0.355 207 F C 0.505 176.297 175.800 -0.014 0.000 1.121 207 F CA -2.026 55.956 58.000 -0.029 0.000 1.112 207 F CB 0.393 39.359 39.000 -0.057 0.000 1.126 207 F HN 0.129 nan 8.300 nan 0.000 0.481 208 F N 9.209 128.803 119.950 -0.594 0.000 2.629 208 F HA 0.158 4.685 4.527 0.001 0.000 0.377 208 F C -1.413 174.254 175.800 -0.222 0.000 1.101 208 F CA -1.149 56.599 58.000 -0.420 0.000 1.301 208 F CB 0.721 39.415 39.000 -0.511 0.000 1.062 208 F HN 0.410 nan 8.300 nan 0.000 0.583 209 P HA 0.191 nan 4.420 nan 0.000 0.267 209 P C 0.522 177.466 177.300 -0.595 0.000 1.289 209 P CA 0.924 63.116 63.100 -1.513 0.000 0.866 209 P CB 0.486 31.307 31.700 -1.466 0.000 1.309 210 G N 0.422 109.028 108.800 -0.324 0.000 2.136 210 G HA2 -0.198 3.763 3.960 0.001 0.000 0.242 210 G HA3 -0.198 3.763 3.960 0.001 0.000 0.242 210 G C 0.235 175.074 174.900 -0.102 0.000 0.989 210 G CA 0.491 45.453 45.100 -0.230 0.000 0.682 210 G HN 0.608 nan 8.290 nan 0.000 0.522 211 T N -3.563 111.015 114.554 0.040 0.000 2.807 211 T HA 0.799 5.150 4.350 0.001 0.000 0.277 211 T C 1.113 175.948 174.700 0.225 0.000 1.006 211 T CA 0.196 62.421 62.100 0.208 0.000 1.006 211 T CB 1.872 70.859 68.868 0.198 0.000 1.274 211 T HN 2.054 nan 8.240 nan 0.000 0.569 212 G N 0.776 109.543 108.800 -0.054 0.000 2.303 212 G HA2 -0.098 3.863 3.960 0.001 0.000 0.260 212 G HA3 -0.098 3.863 3.960 0.001 0.000 0.260 212 G C -0.429 174.354 174.900 -0.196 0.000 1.106 212 G CA -0.027 44.797 45.100 -0.460 0.000 0.900 212 G HN 1.022 nan 8.290 nan 0.000 0.495 213 D N -0.941 119.218 120.400 -0.401 0.000 2.354 213 D HA 0.413 5.053 4.640 0.001 0.000 0.247 213 D C 1.615 177.610 176.300 -0.507 0.000 1.138 213 D CA 0.017 53.463 54.000 -0.923 0.000 0.958 213 D CB 1.596 41.898 40.800 -0.829 0.000 1.144 213 D HN 0.285 nan 8.370 nan 0.000 0.458 214 V N 2.065 121.654 119.914 -0.541 0.000 2.568 214 V HA -0.234 3.887 4.120 0.001 0.000 0.253 214 V C 2.003 177.846 176.094 -0.419 0.000 1.072 214 V CA 2.936 64.964 62.300 -0.454 0.000 1.084 214 V CB -0.597 30.885 31.823 -0.569 0.000 0.676 214 V HN 0.672 nan 8.190 nan 0.000 0.469 215 S N -0.630 114.823 115.700 -0.410 0.000 2.447 215 S HA -0.111 4.360 4.470 0.001 0.000 0.233 215 S C 1.015 175.562 174.600 -0.089 0.000 1.006 215 S CA 0.674 58.753 58.200 -0.202 0.000 0.957 215 S CB -0.456 62.658 63.200 -0.142 0.000 0.773 215 S HN 0.721 nan 8.310 nan 0.000 0.507 216 D N 2.155 122.479 120.400 -0.127 0.000 2.346 216 D HA 0.201 4.842 4.640 0.001 0.000 0.260 216 D C 0.700 176.964 176.300 -0.060 0.000 1.252 216 D CA 0.106 54.055 54.000 -0.085 0.000 0.895 216 D CB 1.226 41.973 40.800 -0.088 0.000 1.097 216 D HN 0.222 nan 8.370 nan 0.000 0.489 217 V N 1.339 121.209 119.914 -0.073 0.000 3.337 217 V HA 0.638 4.758 4.120 0.001 0.000 0.307 217 V C 0.707 176.741 176.094 -0.100 0.000 1.505 217 V CA 0.440 62.698 62.300 -0.069 0.000 1.072 217 V CB -0.149 31.613 31.823 -0.103 0.000 0.929 217 V HN 0.771 nan 8.190 nan 0.000 0.455 218 G N 0.806 109.530 108.800 -0.126 0.000 2.462 218 G HA2 0.240 4.201 3.960 0.001 0.000 0.685 218 G HA3 0.240 4.201 3.960 0.001 0.000 0.685 218 G C -1.709 173.032 174.900 -0.265 0.000 1.295 218 G CA -0.372 44.626 45.100 -0.170 0.000 0.941 218 G HN 0.470 nan 8.290 nan 0.000 0.554 219 L N 0.742 121.722 121.223 -0.406 0.000 2.393 219 L HA 0.832 5.172 4.340 0.001 0.000 0.260 219 L C 1.571 178.318 176.870 -0.204 0.000 1.002 219 L CA 0.873 55.468 54.840 -0.408 0.000 0.818 219 L CB 0.502 42.114 42.059 -0.744 0.000 1.369 219 L HN 2.608 nan 8.230 nan 0.000 0.412 220 G N 2.581 111.391 108.800 0.018 0.000 2.651 220 G HA2 -0.376 3.585 3.960 0.001 0.000 0.315 220 G HA3 -0.376 3.585 3.960 0.001 0.000 0.315 220 G C 0.812 175.774 174.900 0.103 0.000 1.258 220 G CA 0.673 45.857 45.100 0.140 0.000 1.002 220 G HN 0.688 nan 8.290 nan 0.000 0.551 221 K N 1.607 122.090 120.400 0.138 0.000 2.585 221 K HA 0.118 4.439 4.320 0.001 0.000 0.194 221 K C 2.052 178.682 176.600 0.050 0.000 1.037 221 K CA 0.820 57.161 56.287 0.091 0.000 0.964 221 K CB -0.183 32.363 32.500 0.077 0.000 0.787 221 K HN 0.600 nan 8.250 nan 0.000 0.488 222 G N 0.993 109.826 108.800 0.056 0.000 3.453 222 G HA2 -0.013 3.948 3.960 0.001 0.000 0.263 222 G HA3 -0.013 3.948 3.960 0.001 0.000 0.263 222 G C 0.006 174.995 174.900 0.148 0.000 1.060 222 G CA -0.504 44.627 45.100 0.052 0.000 0.793 222 G HN 0.101 nan 8.290 nan 0.000 0.532 223 R N -0.078 120.473 120.500 0.086 0.000 2.538 223 R HA 0.160 4.501 4.340 0.001 0.000 0.282 223 R C 0.152 176.490 176.300 0.063 0.000 1.009 223 R CA 0.220 56.261 56.100 -0.098 0.000 1.063 223 R CB -0.072 30.087 30.300 -0.234 0.000 0.945 223 R HN 0.349 nan 8.270 nan 0.000 0.414 224 Y N 1.122 121.471 120.300 0.082 0.000 4.766 224 Y HA -0.313 4.238 4.550 0.001 0.000 0.289 224 Y C -0.277 175.579 175.900 -0.074 0.000 0.965 224 Y CA 1.055 59.154 58.100 -0.002 0.000 1.738 224 Y CB -2.050 36.384 38.460 -0.044 0.000 1.062 224 Y HN 0.699 nan 8.280 nan 0.000 0.440 225 Y N 0.369 120.734 120.300 0.109 0.000 2.775 225 Y HA 0.570 5.120 4.550 0.001 0.000 0.349 225 Y C 0.356 176.254 175.900 -0.004 0.000 1.094 225 Y CA 0.240 58.366 58.100 0.044 0.000 1.467 225 Y CB 0.666 39.162 38.460 0.059 0.000 1.272 225 Y HN -0.043 nan 8.280 nan 0.000 0.515 226 S N 0.119 115.881 115.700 0.104 0.000 2.649 226 S HA 0.551 5.021 4.470 0.001 0.000 0.274 226 S C -1.066 173.569 174.600 0.059 0.000 1.176 226 S CA -0.690 57.558 58.200 0.080 0.000 0.988 226 S CB 1.431 64.669 63.200 0.064 0.000 1.071 226 S HN -0.100 nan 8.310 nan 0.000 0.478 227 V N 4.542 124.492 119.914 0.059 0.000 2.487 227 V HA 0.573 4.693 4.120 0.001 0.000 0.298 227 V C -0.644 175.481 176.094 0.052 0.000 1.028 227 V CA -0.820 61.505 62.300 0.041 0.000 0.860 227 V CB 1.836 33.672 31.823 0.021 0.000 0.991 227 V HN 0.794 nan 8.190 nan 0.000 0.427 228 N N 3.125 121.829 118.700 0.007 0.000 2.399 228 N HA 0.435 5.175 4.740 0.001 0.000 0.284 228 N C -1.017 174.420 175.510 -0.122 0.000 1.025 228 N CA -0.332 52.724 53.050 0.009 0.000 0.885 228 N CB 2.603 41.073 38.487 -0.028 0.000 1.339 228 N HN 0.380 nan 8.380 nan 0.000 0.487 229 V N 4.031 123.835 119.914 -0.183 0.000 2.240 229 V HA 0.250 4.371 4.120 0.001 0.000 0.265 229 V C -1.962 173.876 176.094 -0.426 0.000 1.073 229 V CA -1.534 60.602 62.300 -0.273 0.000 0.857 229 V CB 0.647 32.335 31.823 -0.226 0.000 1.114 229 V HN 0.466 nan 8.190 nan 0.000 0.469 230 P HA 0.333 nan 4.420 nan 0.000 0.271 230 P C -0.538 176.662 177.300 -0.167 0.000 1.226 230 P CA 0.319 63.228 63.100 -0.319 0.000 0.765 230 P CB 1.499 32.961 31.700 -0.396 0.000 0.835 231 I N 2.195 122.742 120.570 -0.039 0.000 3.042 231 I HA 0.324 4.495 4.170 0.001 0.000 0.310 231 I C 0.321 176.496 176.117 0.096 0.000 1.117 231 I CA -1.079 60.208 61.300 -0.022 0.000 1.003 231 I CB 2.382 40.309 38.000 -0.121 0.000 1.228 231 I HN 0.212 nan 8.210 nan 0.000 0.443 232 Q N 1.550 121.364 119.800 0.024 0.000 2.333 232 Q HA 0.397 4.738 4.340 0.001 0.000 0.266 232 Q C -1.306 174.743 176.000 0.081 0.000 1.053 232 Q CA -0.917 54.919 55.803 0.055 0.000 0.890 232 Q CB 1.101 29.845 28.738 0.011 0.000 1.337 232 Q HN 0.408 nan 8.270 nan 0.000 0.474 233 D N -0.311 120.136 120.400 0.079 0.000 2.364 233 D HA 0.199 4.840 4.640 0.001 0.000 0.236 233 D C 1.174 177.504 176.300 0.050 0.000 1.221 233 D CA 1.509 55.574 54.000 0.110 0.000 0.891 233 D CB 0.314 41.142 40.800 0.047 0.000 1.190 233 D HN 0.772 nan 8.370 nan 0.000 0.449 234 G N 0.349 109.189 108.800 0.066 0.000 2.304 234 G HA2 -0.328 3.633 3.960 0.001 0.000 0.252 234 G HA3 -0.328 3.633 3.960 0.001 0.000 0.252 234 G C 0.668 175.552 174.900 -0.027 0.000 1.014 234 G CA 0.224 45.335 45.100 0.018 0.000 0.619 234 G HN 0.610 nan 8.290 nan 0.000 0.525 235 I N 1.865 122.373 120.570 -0.102 0.000 2.906 235 I HA 0.131 4.302 4.170 0.001 0.000 0.302 235 I C 0.751 176.819 176.117 -0.082 0.000 1.220 235 I CA 0.647 61.863 61.300 -0.141 0.000 1.441 235 I CB 0.310 38.130 38.000 -0.301 0.000 1.336 235 I HN 0.438 nan 8.210 nan 0.000 0.565 236 Q N 5.336 125.114 119.800 -0.036 0.000 2.286 236 Q HA 0.186 4.526 4.340 0.001 0.000 0.250 236 Q C 0.570 176.576 176.000 0.011 0.000 1.021 236 Q CA -0.914 54.876 55.803 -0.021 0.000 0.930 236 Q CB 1.026 29.754 28.738 -0.016 0.000 1.266 236 Q HN 0.607 nan 8.270 nan 0.000 0.491 237 D N 1.071 121.468 120.400 -0.004 0.000 2.160 237 D HA -0.263 4.378 4.640 0.001 0.000 0.189 237 D C 1.468 177.830 176.300 0.102 0.000 1.003 237 D CA 1.787 55.803 54.000 0.027 0.000 0.846 237 D CB 0.104 40.897 40.800 -0.013 0.000 0.949 237 D HN 0.599 nan 8.370 nan 0.000 0.446 238 E N 0.557 120.797 120.200 0.066 0.000 2.017 238 E HA -0.224 4.127 4.350 0.001 0.000 0.193 238 E C 2.026 178.690 176.600 0.106 0.000 0.997 238 E CA 1.284 57.736 56.400 0.086 0.000 0.804 238 E CB 0.058 29.783 29.700 0.043 0.000 0.757 238 E HN -0.047 nan 8.360 nan 0.000 0.448 239 K N -0.278 120.158 120.400 0.060 0.000 2.113 239 K HA -0.236 4.085 4.320 0.001 0.000 0.208 239 K C 2.018 178.632 176.600 0.024 0.000 1.047 239 K CA 1.642 57.943 56.287 0.022 0.000 0.928 239 K CB -0.535 31.958 32.500 -0.011 0.000 0.716 239 K HN 0.236 nan 8.250 nan 0.000 0.446 240 Y N -0.527 119.740 120.300 -0.055 0.000 2.163 240 Y HA -0.229 4.322 4.550 0.001 0.000 0.288 240 Y C 2.065 177.950 175.900 -0.024 0.000 1.136 240 Y CA 1.969 60.026 58.100 -0.072 0.000 1.147 240 Y CB -0.516 37.900 38.460 -0.073 0.000 0.987 240 Y HN 0.243 nan 8.280 nan 0.000 0.509 241 Y N 0.793 121.185 120.300 0.154 0.000 2.224 241 Y HA -0.285 4.267 4.550 0.003 0.000 0.289 241 Y C 2.428 178.288 175.900 -0.067 0.000 1.146 241 Y CA 2.066 60.202 58.100 0.060 0.000 1.182 241 Y CB -0.367 38.127 38.460 0.056 0.000 0.983 241 Y HN 0.226 nan 8.280 nan 0.000 0.524 242 Q N 0.223 120.017 119.800 -0.010 0.000 2.030 242 Q HA -0.229 4.111 4.340 0.001 0.000 0.204 242 Q C 2.278 178.134 176.000 -0.241 0.000 0.986 242 Q CA 2.560 58.295 55.803 -0.113 0.000 0.843 242 Q CB -0.294 28.428 28.738 -0.027 0.000 0.904 242 Q HN 0.570 nan 8.270 nan 0.000 0.420 243 I N -0.109 120.319 120.570 -0.237 0.000 2.163 243 I HA -0.355 3.816 4.170 0.001 0.000 0.243 243 I C 2.714 178.622 176.117 -0.348 0.000 1.085 243 I CA 0.857 61.986 61.300 -0.284 0.000 1.347 243 I CB -0.467 37.331 38.000 -0.337 0.000 1.044 243 I HN 0.425 nan 8.210 nan 0.000 0.408 244 C N 0.883 119.920 119.300 -0.437 0.000 2.453 244 C HA -0.152 4.309 4.460 0.001 0.000 0.277 244 C C 2.911 177.605 174.990 -0.493 0.000 1.262 244 C CA 1.090 59.858 59.018 -0.417 0.000 1.718 244 C CB -0.901 26.631 27.740 -0.347 0.000 2.031 244 C HN 0.503 nan 8.230 nan 0.000 0.480 245 E N 0.490 120.228 120.200 -0.770 0.000 2.085 245 E HA -0.184 4.167 4.350 0.001 0.000 0.194 245 E C 2.327 178.578 176.600 -0.582 0.000 0.994 245 E CA 1.637 57.416 56.400 -1.034 0.000 0.801 245 E CB -0.485 28.438 29.700 -1.296 0.000 0.743 245 E HN 0.688 nan 8.360 nan 0.000 0.453 246 S N -0.145 115.332 115.700 -0.371 0.000 2.351 246 S HA -0.149 4.322 4.470 0.001 0.000 0.220 246 S C 2.210 176.731 174.600 -0.131 0.000 1.035 246 S CA 1.915 59.999 58.200 -0.194 0.000 1.031 246 S CB -0.479 62.625 63.200 -0.159 0.000 0.928 246 S HN 0.171 nan 8.310 nan 0.000 0.433 247 V N 2.228 122.054 119.914 -0.146 0.000 2.295 247 V HA -0.131 3.990 4.120 0.001 0.000 0.246 247 V C 2.507 178.599 176.094 -0.003 0.000 1.049 247 V CA 1.941 64.195 62.300 -0.077 0.000 1.024 247 V CB -0.800 30.965 31.823 -0.097 0.000 0.648 247 V HN 0.509 nan 8.190 nan 0.000 0.447 248 L N -0.231 120.980 121.223 -0.020 0.000 2.265 248 L HA -0.201 4.139 4.340 0.001 0.000 0.215 248 L C 2.480 179.577 176.870 0.377 0.000 1.117 248 L CA 1.395 56.353 54.840 0.197 0.000 0.782 248 L CB -0.485 41.659 42.059 0.140 0.000 0.914 248 L HN 0.344 nan 8.230 nan 0.000 0.441 249 K N 0.437 120.962 120.400 0.208 0.000 1.980 249 K HA -0.147 4.174 4.320 0.001 0.000 0.208 249 K C 2.013 178.733 176.600 0.201 0.000 1.043 249 K CA 1.235 57.695 56.287 0.288 0.000 0.938 249 K CB -0.049 32.550 32.500 0.164 0.000 0.724 249 K HN 0.090 nan 8.250 nan 0.000 0.438 250 E N 0.498 120.758 120.200 0.100 0.000 2.130 250 E HA -0.173 4.177 4.350 0.001 0.000 0.196 250 E C 2.144 178.779 176.600 0.058 0.000 0.998 250 E CA 1.446 57.877 56.400 0.052 0.000 0.806 250 E CB -0.602 29.104 29.700 0.010 0.000 0.738 250 E HN 0.208 nan 8.360 nan 0.000 0.459 251 V N 0.699 120.670 119.914 0.095 0.000 2.427 251 V HA -0.235 3.885 4.120 0.001 0.000 0.248 251 V C 2.207 178.374 176.094 0.122 0.000 1.051 251 V CA 1.583 63.943 62.300 0.099 0.000 1.048 251 V CB -0.674 31.215 31.823 0.111 0.000 0.666 251 V HN 0.182 nan 8.190 nan 0.000 0.456 252 Y N 0.801 121.077 120.300 -0.040 0.000 2.352 252 Y HA -0.177 4.374 4.550 0.002 0.000 0.292 252 Y C 2.474 178.276 175.900 -0.162 0.000 1.136 252 Y CA 1.797 59.733 58.100 -0.274 0.000 1.227 252 Y CB -0.162 37.964 38.460 -0.558 0.000 0.991 252 Y HN 0.293 nan 8.280 nan 0.000 0.545 253 Q N 0.272 120.030 119.800 -0.071 0.000 1.941 253 Q HA -0.077 4.264 4.340 0.001 0.000 0.201 253 Q C 2.455 178.371 176.000 -0.142 0.000 0.982 253 Q CA 2.296 58.029 55.803 -0.117 0.000 0.839 253 Q CB -0.765 27.960 28.738 -0.023 0.000 0.904 253 Q HN 0.407 nan 8.270 nan 0.000 0.427 254 A N -1.034 121.747 122.820 -0.065 0.000 2.015 254 A HA -0.085 4.236 4.320 0.001 0.000 0.219 254 A C 1.834 179.425 177.584 0.010 0.000 1.163 254 A CA 1.254 53.263 52.037 -0.047 0.000 0.646 254 A CB -0.573 18.398 19.000 -0.048 0.000 0.806 254 A HN 0.534 nan 8.150 nan 0.000 0.448 255 F N -0.241 119.624 119.950 -0.141 0.000 2.500 255 F HA 0.195 4.722 4.527 0.001 0.000 0.285 255 F C 0.775 176.484 175.800 -0.151 0.000 1.088 255 F CA 0.538 58.485 58.000 -0.089 0.000 1.432 255 F CB -0.051 38.930 39.000 -0.032 0.000 1.131 255 F HN 0.439 nan 8.300 nan 0.000 0.582 256 N N 1.503 120.004 118.700 -0.331 0.000 2.641 256 N HA -0.132 4.608 4.740 0.001 0.000 0.267 256 N C -2.646 172.609 175.510 -0.425 0.000 1.087 256 N CA -0.066 52.648 53.050 -0.560 0.000 0.731 256 N CB -0.556 37.657 38.487 -0.457 0.000 0.886 256 N HN 0.082 nan 8.380 nan 0.000 0.547 257 P HA 0.044 nan 4.420 nan 0.000 0.272 257 P C 0.099 177.436 177.300 0.061 0.000 1.230 257 P CA -0.078 63.047 63.100 0.040 0.000 0.788 257 P CB 1.066 32.981 31.700 0.359 0.000 0.949 258 K N 0.761 121.236 120.400 0.125 0.000 2.214 258 K HA 0.340 4.661 4.320 0.001 0.000 0.201 258 K C 0.734 177.465 176.600 0.219 0.000 1.049 258 K CA 0.797 57.231 56.287 0.244 0.000 0.978 258 K CB -0.004 32.719 32.500 0.371 0.000 0.842 258 K HN 0.637 nan 8.250 nan 0.000 0.474 259 A N -0.380 122.445 122.820 0.008 0.000 2.479 259 A HA 0.726 5.047 4.320 0.001 0.000 0.296 259 A C -1.425 176.127 177.584 -0.053 0.000 1.121 259 A CA -0.676 51.178 52.037 -0.304 0.000 0.743 259 A CB 1.824 20.205 19.000 -1.032 0.000 1.323 259 A HN -0.119 nan 8.150 nan 0.000 0.415 260 V N 0.500 120.385 119.914 -0.049 0.000 2.638 260 V HA 0.538 4.659 4.120 0.001 0.000 0.306 260 V C -0.854 175.246 176.094 0.009 0.000 1.052 260 V CA -0.538 61.799 62.300 0.062 0.000 0.885 260 V CB 1.754 33.678 31.823 0.169 0.000 0.999 260 V HN 0.697 nan 8.190 nan 0.000 0.424 261 V N 5.647 125.595 119.914 0.058 0.000 2.409 261 V HA 0.524 4.645 4.120 0.001 0.000 0.291 261 V C -0.685 175.446 176.094 0.061 0.000 1.020 261 V CA -0.528 61.817 62.300 0.076 0.000 0.848 261 V CB 1.626 33.546 31.823 0.162 0.000 0.990 261 V HN 0.633 nan 8.190 nan 0.000 0.430 262 L N 4.744 125.965 121.223 -0.004 0.000 2.325 262 L HA 0.542 4.883 4.340 0.001 0.000 0.281 262 L C -0.320 176.529 176.870 -0.034 0.000 1.004 262 L CA 0.104 54.911 54.840 -0.054 0.000 0.823 262 L CB 1.641 43.677 42.059 -0.038 0.000 1.236 262 L HN 0.664 nan 8.230 nan 0.000 0.415 263 Q N 5.304 125.073 119.800 -0.052 0.000 2.278 263 Q HA 0.394 4.734 4.340 0.001 0.000 0.257 263 Q C -1.136 174.913 176.000 0.081 0.000 0.928 263 Q CA -0.305 55.514 55.803 0.026 0.000 0.932 263 Q CB 1.363 30.141 28.738 0.066 0.000 1.221 263 Q HN 0.822 nan 8.270 nan 0.000 0.434 264 L N 3.564 124.875 121.223 0.147 0.000 3.096 264 L HA 0.359 4.700 4.340 0.001 0.000 0.272 264 L C 0.852 177.980 176.870 0.430 0.000 1.311 264 L CA -0.745 54.259 54.840 0.274 0.000 0.943 264 L CB 0.784 43.049 42.059 0.343 0.000 1.348 264 L HN 0.646 nan 8.230 nan 0.000 0.562 265 G N 0.324 109.326 108.800 0.337 0.000 2.224 265 G HA2 0.149 4.110 3.960 0.001 0.000 0.239 265 G HA3 0.149 4.110 3.960 0.001 0.000 0.239 265 G C 0.885 175.969 174.900 0.307 0.000 1.240 265 G CA 0.366 45.694 45.100 0.379 0.000 0.896 265 G HN 0.536 nan 8.290 nan 0.000 0.496 266 A N 2.093 125.025 122.820 0.188 0.000 2.302 266 A HA 0.184 4.505 4.320 0.001 0.000 0.219 266 A C 1.548 179.082 177.584 -0.083 0.000 1.243 266 A CA 0.756 52.758 52.037 -0.058 0.000 0.856 266 A CB 0.020 18.745 19.000 -0.458 0.000 0.893 266 A HN 0.640 nan 8.150 nan 0.000 0.491 267 D N -0.441 119.960 120.400 0.003 0.000 2.352 267 D HA -0.094 4.547 4.640 0.001 0.000 0.232 267 D C 1.293 177.622 176.300 0.048 0.000 1.055 267 D CA 1.224 55.254 54.000 0.051 0.000 0.891 267 D CB -0.853 40.080 40.800 0.221 0.000 0.897 267 D HN 0.408 nan 8.370 nan 0.000 0.529 268 T N -2.315 112.262 114.554 0.040 0.000 3.031 268 T HA 0.125 4.476 4.350 0.001 0.000 0.254 268 T C 0.905 175.644 174.700 0.065 0.000 1.060 268 T CA -0.421 61.723 62.100 0.073 0.000 1.135 268 T CB -0.178 68.789 68.868 0.165 0.000 0.896 268 T HN -0.075 nan 8.240 nan 0.000 0.472 269 I N 3.081 123.647 120.570 -0.006 0.000 2.815 269 I HA 0.329 4.500 4.170 0.001 0.000 0.291 269 I C 1.110 177.209 176.117 -0.031 0.000 1.209 269 I CA -0.616 60.657 61.300 -0.046 0.000 1.431 269 I CB -0.172 37.764 38.000 -0.106 0.000 1.351 269 I HN 0.381 nan 8.210 nan 0.000 0.585 270 A N 4.726 127.526 122.820 -0.034 0.000 2.520 270 A HA 0.444 4.764 4.320 0.001 0.000 0.235 270 A C 1.371 178.929 177.584 -0.044 0.000 1.065 270 A CA 0.461 52.483 52.037 -0.025 0.000 0.764 270 A CB -0.531 18.449 19.000 -0.033 0.000 1.002 270 A HN 1.477 nan 8.150 nan 0.000 0.502 271 G N 0.673 109.455 108.800 -0.031 0.000 2.234 271 G HA2 -0.210 3.750 3.960 0.001 0.000 0.235 271 G HA3 -0.210 3.750 3.960 0.001 0.000 0.235 271 G C 0.201 175.081 174.900 -0.033 0.000 0.997 271 G CA 0.349 45.423 45.100 -0.044 0.000 0.623 271 G HN 1.036 nan 8.290 nan 0.000 0.514 272 D N 2.007 122.398 120.400 -0.015 0.000 2.424 272 D HA 0.232 4.872 4.640 0.001 0.000 0.244 272 D C -0.208 176.126 176.300 0.056 0.000 1.134 272 D CA -0.673 53.341 54.000 0.023 0.000 0.881 272 D CB 1.543 42.373 40.800 0.049 0.000 1.191 272 D HN 0.183 nan 8.370 nan 0.000 0.445 273 P HA -0.169 nan 4.420 nan 0.000 0.226 273 P C 1.362 178.707 177.300 0.076 0.000 1.146 273 P CA 0.648 63.784 63.100 0.060 0.000 0.773 273 P CB 0.201 31.932 31.700 0.052 0.000 0.772 274 M N -0.723 118.951 119.600 0.124 0.000 2.296 274 M HA -0.002 4.479 4.480 0.001 0.000 0.265 274 M C 1.028 177.391 176.300 0.105 0.000 1.064 274 M CA 0.671 56.057 55.300 0.145 0.000 1.109 274 M CB -1.175 31.557 32.600 0.219 0.000 1.396 274 M HN -0.071 nan 8.290 nan 0.000 0.430 275 C N 0.734 120.078 119.300 0.073 0.000 3.886 275 C HA -0.224 4.236 4.460 0.001 0.000 0.295 275 C C 1.580 176.597 174.990 0.045 0.000 1.411 275 C CA 0.502 59.550 59.018 0.052 0.000 2.059 275 C CB -2.331 25.434 27.740 0.042 0.000 1.329 275 C HN 0.767 nan 8.230 nan 0.000 0.670 276 S N -1.218 114.503 115.700 0.035 0.000 2.885 276 S HA 0.412 4.883 4.470 0.001 0.000 0.172 276 S C 0.623 175.334 174.600 0.185 0.000 0.703 276 S CA -0.048 58.162 58.200 0.017 0.000 0.820 276 S CB -0.195 62.892 63.200 -0.188 0.000 0.766 276 S HN 0.593 nan 8.310 nan 0.000 0.605 277 F N 2.137 122.071 119.950 -0.028 0.000 2.514 277 F HA 0.135 4.663 4.527 0.001 0.000 0.309 277 F C 1.097 176.884 175.800 -0.021 0.000 1.279 277 F CA 0.033 58.025 58.000 -0.014 0.000 1.304 277 F CB 0.225 39.226 39.000 0.002 0.000 1.223 277 F HN 0.255 nan 8.300 nan 0.000 0.563 278 N N 0.876 119.672 118.700 0.161 0.000 2.636 278 N HA 0.146 4.887 4.740 0.001 0.000 0.287 278 N C -1.005 174.506 175.510 0.002 0.000 1.817 278 N CA -0.143 52.940 53.050 0.056 0.000 0.842 278 N CB 0.154 38.658 38.487 0.029 0.000 1.353 278 N HN 0.300 nan 8.380 nan 0.000 0.500 279 M N -0.073 119.522 119.600 -0.009 0.000 2.245 279 M HA 0.457 4.937 4.480 0.001 0.000 0.292 279 M C 0.868 177.117 176.300 -0.085 0.000 1.176 279 M CA -0.291 54.961 55.300 -0.081 0.000 1.035 279 M CB 0.702 33.210 32.600 -0.154 0.000 1.440 279 M HN 0.343 nan 8.290 nan 0.000 0.494 280 T N -3.051 111.435 114.554 -0.113 0.000 2.883 280 T HA 0.523 4.874 4.350 0.001 0.000 0.296 280 T C -2.529 172.073 174.700 -0.163 0.000 1.117 280 T CA -1.602 60.414 62.100 -0.140 0.000 1.006 280 T CB 1.941 70.720 68.868 -0.149 0.000 1.191 280 T HN 0.267 nan 8.240 nan 0.000 0.508 281 P HA 0.000 nan 4.420 nan 0.000 0.223 281 P C 1.543 178.730 177.300 -0.188 0.000 1.144 281 P CA 0.353 63.327 63.100 -0.209 0.000 0.783 281 P CB -0.058 31.443 31.700 -0.332 0.000 0.771 282 V N -0.520 119.213 119.914 -0.303 0.000 2.515 282 V HA -0.126 3.995 4.120 0.001 0.000 0.250 282 V C 2.480 178.579 176.094 0.009 0.000 1.058 282 V CA 2.328 64.564 62.300 -0.108 0.000 1.064 282 V CB -1.684 30.055 31.823 -0.141 0.000 0.675 282 V HN 0.181 nan 8.190 nan 0.000 0.461 283 G N 0.303 109.084 108.800 -0.031 0.000 2.434 283 G HA2 -0.193 3.768 3.960 0.001 0.000 0.214 283 G HA3 -0.193 3.768 3.960 0.001 0.000 0.214 283 G C 1.448 176.396 174.900 0.080 0.000 1.202 283 G CA 0.880 45.985 45.100 0.008 0.000 0.788 283 G HN 0.398 nan 8.290 nan 0.000 0.539 284 I N 2.230 122.821 120.570 0.035 0.000 2.248 284 I HA -0.080 4.090 4.170 0.001 0.000 0.248 284 I C 2.986 179.210 176.117 0.178 0.000 1.107 284 I CA 1.132 62.495 61.300 0.105 0.000 1.373 284 I CB -0.791 37.263 38.000 0.090 0.000 1.055 284 I HN 0.194 nan 8.210 nan 0.000 0.418 285 G N 0.137 109.061 108.800 0.205 0.000 2.446 285 G HA2 -0.269 3.692 3.960 0.001 0.000 0.217 285 G HA3 -0.269 3.692 3.960 0.001 0.000 0.217 285 G C 1.789 176.774 174.900 0.142 0.000 1.168 285 G CA 0.763 45.998 45.100 0.225 0.000 0.771 285 G HN 0.346 nan 8.290 nan 0.000 0.551 286 K N -0.384 120.080 120.400 0.106 0.000 2.057 286 K HA -0.089 4.231 4.320 0.001 0.000 0.207 286 K C 2.636 179.433 176.600 0.329 0.000 1.049 286 K CA 1.226 57.535 56.287 0.037 0.000 0.931 286 K CB -0.422 31.827 32.500 -0.418 0.000 0.714 286 K HN 0.346 nan 8.250 nan 0.000 0.440 287 C N 0.823 120.362 119.300 0.399 0.000 2.425 287 C HA -0.099 4.361 4.460 0.001 0.000 0.277 287 C C 2.574 177.663 174.990 0.166 0.000 1.280 287 C CA 0.248 59.453 59.018 0.311 0.000 1.744 287 C CB -0.763 27.134 27.740 0.261 0.000 1.989 287 C HN 0.446 nan 8.230 nan 0.000 0.491 288 L N 1.419 122.723 121.223 0.134 0.000 2.056 288 L HA -0.084 4.256 4.340 0.001 0.000 0.207 288 L C 2.399 179.268 176.870 -0.001 0.000 1.078 288 L CA 1.874 56.747 54.840 0.055 0.000 0.749 288 L CB -0.797 41.310 42.059 0.081 0.000 0.901 288 L HN 0.242 nan 8.230 nan 0.000 0.433 289 K N -1.472 118.950 120.400 0.037 0.000 2.020 289 K HA -0.280 4.041 4.320 0.001 0.000 0.212 289 K C 2.164 178.721 176.600 -0.072 0.000 1.050 289 K CA 2.232 58.513 56.287 -0.011 0.000 0.929 289 K CB -0.648 31.864 32.500 0.020 0.000 0.714 289 K HN 0.335 nan 8.250 nan 0.000 0.443 290 Y N 1.491 121.727 120.300 -0.107 0.000 2.102 290 Y HA -0.288 4.262 4.550 0.001 0.000 0.280 290 Y C 1.952 177.446 175.900 -0.678 0.000 1.178 290 Y CA 1.752 59.709 58.100 -0.237 0.000 1.146 290 Y CB -0.123 38.271 38.460 -0.109 0.000 0.968 290 Y HN 0.041 nan 8.280 nan 0.000 0.504 291 I N -0.644 119.619 120.570 -0.513 0.000 2.315 291 I HA -0.315 3.856 4.170 0.001 0.000 0.248 291 I C 2.194 177.882 176.117 -0.716 0.000 1.117 291 I CA 1.074 61.791 61.300 -0.971 0.000 1.404 291 I CB -0.347 37.366 38.000 -0.479 0.000 1.071 291 I HN 0.265 nan 8.210 nan 0.000 0.419 292 L N 0.327 121.323 121.223 -0.378 0.000 2.201 292 L HA -0.191 4.149 4.340 0.001 0.000 0.212 292 L C 2.605 179.346 176.870 -0.215 0.000 1.105 292 L CA 0.878 55.587 54.840 -0.217 0.000 0.775 292 L CB -0.543 41.438 42.059 -0.130 0.000 0.913 292 L HN 0.385 nan 8.230 nan 0.000 0.440 293 Q N -0.023 119.573 119.800 -0.340 0.000 2.364 293 Q HA -0.217 4.124 4.340 0.001 0.000 0.209 293 Q C 1.476 177.405 176.000 -0.117 0.000 0.977 293 Q CA 1.206 56.855 55.803 -0.256 0.000 0.885 293 Q CB 0.033 28.558 28.738 -0.354 0.000 0.941 293 Q HN 0.547 nan 8.270 nan 0.000 0.464 294 W N 0.638 121.795 121.300 -0.238 0.000 3.180 294 W HA 0.119 4.781 4.660 0.003 0.000 0.254 294 W C 0.653 177.118 176.519 -0.089 0.000 1.318 294 W CA 0.003 57.198 57.345 -0.249 0.000 1.608 294 W CB -0.369 28.861 29.460 -0.384 0.000 1.124 294 W HN 0.325 nan 8.180 nan 0.000 0.694 295 Q N -0.605 119.267 119.800 0.120 0.000 2.436 295 Q HA -0.230 4.111 4.340 0.001 0.000 0.264 295 Q C 0.108 176.181 176.000 0.122 0.000 1.093 295 Q CA 0.517 56.373 55.803 0.089 0.000 0.994 295 Q CB -1.937 26.844 28.738 0.070 0.000 1.434 295 Q HN 0.249 nan 8.270 nan 0.000 0.520 296 L N -0.427 120.898 121.223 0.170 0.000 2.456 296 L HA 0.539 4.880 4.340 0.001 0.000 0.257 296 L C 0.876 177.796 176.870 0.082 0.000 1.162 296 L CA -0.308 54.631 54.840 0.165 0.000 0.808 296 L CB 0.360 42.555 42.059 0.227 0.000 1.136 296 L HN 0.159 nan 8.230 nan 0.000 0.466 297 A N 0.810 123.645 122.820 0.025 0.000 2.531 297 A HA 0.414 4.735 4.320 0.001 0.000 0.236 297 A C -0.085 177.439 177.584 -0.100 0.000 1.062 297 A CA 0.239 52.237 52.037 -0.064 0.000 0.760 297 A CB -0.214 18.658 19.000 -0.213 0.000 0.995 297 A HN 0.680 nan 8.150 nan 0.000 0.501 298 T N 2.990 117.498 114.554 -0.077 0.000 2.937 298 T HA 0.419 4.769 4.350 0.001 0.000 0.297 298 T C -0.973 173.668 174.700 -0.097 0.000 0.991 298 T CA -0.331 61.725 62.100 -0.074 0.000 0.990 298 T CB 1.048 69.886 68.868 -0.049 0.000 0.991 298 T HN 0.608 nan 8.240 nan 0.000 0.440 299 L N 4.853 126.014 121.223 -0.103 0.000 2.264 299 L HA 0.625 4.965 4.340 0.001 0.000 0.287 299 L C -1.108 175.676 176.870 -0.143 0.000 1.039 299 L CA -0.825 53.942 54.840 -0.122 0.000 0.829 299 L CB -0.084 41.914 42.059 -0.102 0.000 1.211 299 L HN 0.515 nan 8.230 nan 0.000 0.427 300 I N 6.030 126.461 120.570 -0.231 0.000 2.365 300 I HA 0.402 4.573 4.170 0.001 0.000 0.291 300 I C -0.083 175.783 176.117 -0.418 0.000 1.004 300 I CA 0.230 61.333 61.300 -0.328 0.000 1.311 300 I CB 1.083 38.792 38.000 -0.484 0.000 1.401 300 I HN 0.511 nan 8.210 nan 0.000 0.491 301 L N 4.629 125.678 121.223 -0.290 0.000 2.327 301 L HA 0.727 5.068 4.340 0.001 0.000 0.258 301 L C 0.734 177.512 176.870 -0.153 0.000 1.024 301 L CA -0.701 54.002 54.840 -0.228 0.000 0.825 301 L CB 1.872 43.878 42.059 -0.088 0.000 1.386 301 L HN 0.682 nan 8.230 nan 0.000 0.417 302 G N -0.796 107.899 108.800 -0.174 0.000 3.182 302 G HA2 0.744 4.705 3.960 0.001 0.000 0.167 302 G HA3 0.744 4.705 3.960 0.001 0.000 0.167 302 G C 0.032 174.993 174.900 0.103 0.000 1.537 302 G CA 0.164 45.089 45.100 -0.292 0.000 1.046 302 G HN 0.979 nan 8.290 nan 0.000 0.580 303 G N -1.958 107.037 108.800 0.325 0.000 2.384 303 G HA2 0.503 4.463 3.960 0.001 0.000 0.150 303 G HA3 0.503 4.463 3.960 0.001 0.000 0.150 303 G C 0.439 175.523 174.900 0.307 0.000 1.269 303 G CA 0.252 45.518 45.100 0.277 0.000 1.094 303 G HN 1.438 nan 8.290 nan 0.000 0.467 304 G N -0.798 108.113 108.800 0.184 0.000 2.750 304 G HA2 0.642 4.602 3.960 0.001 0.000 0.250 304 G HA3 0.642 4.602 3.960 0.001 0.000 0.250 304 G C 0.665 175.407 174.900 -0.262 0.000 1.230 304 G CA 0.913 46.009 45.100 -0.007 0.000 0.883 304 G HN 2.229 nan 8.290 nan 0.000 0.573 305 G N -1.299 106.936 108.800 -0.941 0.000 2.145 305 G HA2 0.186 4.147 3.960 0.001 0.000 0.174 305 G HA3 0.186 4.147 3.960 0.001 0.000 0.174 305 G C -0.515 173.822 174.900 -0.937 0.000 1.726 305 G CA -0.548 44.114 45.100 -0.729 0.000 1.080 305 G HN 0.650 nan 8.290 nan 0.000 0.606 306 Y N 0.993 121.261 120.300 -0.053 0.000 2.531 306 Y HA 0.357 4.908 4.550 0.001 0.000 0.249 306 Y C 1.255 177.102 175.900 -0.089 0.000 1.168 306 Y CA -0.620 57.448 58.100 -0.052 0.000 1.226 306 Y CB 1.028 39.484 38.460 -0.006 0.000 1.177 306 Y HN 0.467 nan 8.280 nan 0.000 0.527 307 N N 1.845 120.497 118.700 -0.081 0.000 2.699 307 N HA 0.159 4.900 4.740 0.001 0.000 0.232 307 N C 0.754 176.139 175.510 -0.208 0.000 1.027 307 N CA 0.089 53.069 53.050 -0.117 0.000 0.920 307 N CB 0.481 38.894 38.487 -0.124 0.000 1.148 307 N HN 0.328 nan 8.380 nan 0.000 0.509 308 L N 2.050 123.157 121.223 -0.195 0.000 1.997 308 L HA -0.278 4.063 4.340 0.001 0.000 0.216 308 L C 2.368 179.051 176.870 -0.311 0.000 1.074 308 L CA 2.042 56.736 54.840 -0.245 0.000 0.763 308 L CB -0.879 41.059 42.059 -0.201 0.000 0.890 308 L HN 0.482 nan 8.230 nan 0.000 0.434 309 A N 0.260 122.856 122.820 -0.374 0.000 1.883 309 A HA -0.238 4.083 4.320 0.001 0.000 0.217 309 A C 2.066 179.443 177.584 -0.346 0.000 1.186 309 A CA 2.228 53.931 52.037 -0.556 0.000 0.624 309 A CB -0.684 17.828 19.000 -0.815 0.000 0.822 309 A HN 0.470 nan 8.150 nan 0.000 0.444 310 N N -0.405 118.118 118.700 -0.295 0.000 2.166 310 N HA -0.095 4.646 4.740 0.001 0.000 0.186 310 N C 1.717 177.031 175.510 -0.328 0.000 1.019 310 N CA 1.812 54.715 53.050 -0.244 0.000 0.856 310 N CB -0.781 37.578 38.487 -0.213 0.000 0.993 310 N HN 0.520 nan 8.380 nan 0.000 0.426 311 T N 0.651 114.939 114.554 -0.443 0.000 2.746 311 T HA -0.060 4.291 4.350 0.001 0.000 0.267 311 T C 1.927 176.195 174.700 -0.721 0.000 1.039 311 T CA 1.341 62.985 62.100 -0.761 0.000 1.142 311 T CB -0.318 68.015 68.868 -0.892 0.000 0.866 311 T HN 0.333 nan 8.240 nan 0.000 0.444 312 A N 1.829 124.416 122.820 -0.388 0.000 1.902 312 A HA -0.116 4.205 4.320 0.001 0.000 0.217 312 A C 2.369 179.889 177.584 -0.108 0.000 1.181 312 A CA 1.356 53.285 52.037 -0.180 0.000 0.623 312 A CB -0.502 18.509 19.000 0.018 0.000 0.818 312 A HN 0.400 nan 8.150 nan 0.000 0.443 313 R N -1.178 119.293 120.500 -0.049 0.000 2.091 313 R HA -0.189 4.151 4.340 0.001 0.000 0.238 313 R C 2.389 178.638 176.300 -0.085 0.000 1.136 313 R CA 1.546 57.639 56.100 -0.010 0.000 0.959 313 R CB -0.943 29.355 30.300 -0.003 0.000 0.856 313 R HN 0.677 nan 8.270 nan 0.000 0.437 314 C N -0.171 119.009 119.300 -0.200 0.000 2.473 314 C HA -0.082 4.378 4.460 0.001 0.000 0.279 314 C C 2.317 177.283 174.990 -0.039 0.000 1.250 314 C CA 0.256 59.178 59.018 -0.161 0.000 1.713 314 C CB -0.995 26.562 27.740 -0.304 0.000 2.066 314 C HN 0.617 nan 8.230 nan 0.000 0.474 315 W N 1.012 122.079 121.300 -0.389 0.000 2.425 315 W HA 0.034 4.695 4.660 0.002 0.000 0.277 315 W C 2.509 178.743 176.519 -0.474 0.000 1.231 315 W CA 1.325 58.178 57.345 -0.819 0.000 1.248 315 W CB -1.829 26.687 29.460 -1.573 0.000 1.117 315 W HN 0.373 nan 8.180 nan 0.000 0.568 316 T N -0.231 114.283 114.554 -0.067 0.000 2.698 316 T HA -0.251 4.100 4.350 0.001 0.000 0.260 316 T C 1.525 176.204 174.700 -0.035 0.000 1.044 316 T CA 1.587 63.658 62.100 -0.049 0.000 1.149 316 T CB -0.947 67.855 68.868 -0.110 0.000 0.864 316 T HN 0.120 nan 8.240 nan 0.000 0.419 317 Y N 1.900 122.114 120.300 -0.143 0.000 2.151 317 Y HA -0.168 4.384 4.550 0.003 0.000 0.284 317 Y C 1.983 177.874 175.900 -0.015 0.000 1.166 317 Y CA 1.271 59.302 58.100 -0.115 0.000 1.163 317 Y CB -0.550 37.855 38.460 -0.091 0.000 0.974 317 Y HN 0.132 nan 8.280 nan 0.000 0.511 318 L N -1.031 120.269 121.223 0.127 0.000 2.056 318 L HA -0.215 4.126 4.340 0.001 0.000 0.207 318 L C 2.328 179.291 176.870 0.154 0.000 1.078 318 L CA 1.780 56.703 54.840 0.139 0.000 0.749 318 L CB -0.955 41.320 42.059 0.359 0.000 0.901 318 L HN 0.187 nan 8.230 nan 0.000 0.433 319 T N -0.273 114.446 114.554 0.275 0.000 2.849 319 T HA -0.144 4.207 4.350 0.001 0.000 0.270 319 T C 1.740 176.469 174.700 0.049 0.000 1.066 319 T CA 1.305 63.571 62.100 0.276 0.000 1.130 319 T CB -0.390 68.677 68.868 0.331 0.000 0.864 319 T HN 0.585 nan 8.240 nan 0.000 0.481 320 G N 0.936 109.690 108.800 -0.076 0.000 2.421 320 G HA2 -0.085 3.876 3.960 0.001 0.000 0.217 320 G HA3 -0.085 3.876 3.960 0.001 0.000 0.217 320 G C 1.738 176.512 174.900 -0.209 0.000 1.143 320 G CA 0.884 45.881 45.100 -0.172 0.000 0.784 320 G HN 0.553 nan 8.290 nan 0.000 0.541 321 V N -0.765 118.989 119.914 -0.267 0.000 2.951 321 V HA 0.120 4.241 4.120 0.001 0.000 0.255 321 V C 2.328 178.362 176.094 -0.101 0.000 1.088 321 V CA 0.501 62.669 62.300 -0.221 0.000 1.109 321 V CB -0.306 31.365 31.823 -0.253 0.000 0.724 321 V HN 0.190 nan 8.190 nan 0.000 0.471 322 I N 0.454 120.992 120.570 -0.053 0.000 2.394 322 I HA -0.067 4.104 4.170 0.001 0.000 0.251 322 I C 2.205 178.305 176.117 -0.029 0.000 1.136 322 I CA 1.644 62.930 61.300 -0.024 0.000 1.425 322 I CB -0.631 37.376 38.000 0.011 0.000 1.079 322 I HN 0.370 nan 8.210 nan 0.000 0.425 323 L N -0.153 121.049 121.223 -0.036 0.000 2.607 323 L HA 0.229 4.570 4.340 0.001 0.000 0.228 323 L C 1.711 178.557 176.870 -0.039 0.000 1.123 323 L CA 0.509 55.331 54.840 -0.030 0.000 0.890 323 L CB -0.099 41.947 42.059 -0.022 0.000 1.103 323 L HN 0.408 nan 8.230 nan 0.000 0.468 324 G N -0.122 108.644 108.800 -0.056 0.000 2.328 324 G HA2 -0.284 3.677 3.960 0.001 0.000 0.256 324 G HA3 -0.284 3.677 3.960 0.001 0.000 0.256 324 G C 0.581 175.448 174.900 -0.055 0.000 1.014 324 G CA 0.212 45.281 45.100 -0.053 0.000 0.620 324 G HN 0.226 nan 8.290 nan 0.000 0.530 325 K N 1.241 121.609 120.400 -0.054 0.000 2.286 325 K HA 0.459 4.780 4.320 0.001 0.000 0.256 325 K C 0.623 177.183 176.600 -0.065 0.000 0.999 325 K CA 0.932 57.193 56.287 -0.044 0.000 0.908 325 K CB 0.317 32.799 32.500 -0.030 0.000 0.981 325 K HN 0.737 nan 8.250 nan 0.000 0.500 326 T N -1.118 113.416 114.554 -0.033 0.000 2.963 326 T HA 0.439 4.789 4.350 0.001 0.000 0.328 326 T C 0.343 175.053 174.700 0.016 0.000 1.048 326 T CA -0.895 61.191 62.100 -0.023 0.000 1.033 326 T CB 0.016 68.886 68.868 0.004 0.000 1.010 326 T HN 0.294 nan 8.240 nan 0.000 0.469 327 L N 2.164 123.386 121.223 -0.002 0.000 2.482 327 L HA 0.357 4.697 4.340 0.001 0.000 0.273 327 L C 1.283 178.245 176.870 0.153 0.000 1.228 327 L CA -0.678 54.193 54.840 0.053 0.000 0.827 327 L CB 0.388 42.321 42.059 -0.210 0.000 1.099 327 L HN 0.715 nan 8.230 nan 0.000 0.494 328 S N 0.158 116.035 115.700 0.296 0.000 2.564 328 S HA 0.058 4.529 4.470 0.001 0.000 0.278 328 S C 1.140 175.884 174.600 0.240 0.000 1.333 328 S CA -0.546 57.794 58.200 0.233 0.000 1.048 328 S CB 1.104 64.419 63.200 0.193 0.000 0.900 328 S HN 0.615 nan 8.310 nan 0.000 0.505 329 S N 2.548 118.340 115.700 0.153 0.000 2.453 329 S HA 0.025 4.496 4.470 0.001 0.000 0.231 329 S C 0.217 174.907 174.600 0.150 0.000 1.005 329 S CA 0.720 58.999 58.200 0.133 0.000 0.949 329 S CB -0.208 63.045 63.200 0.089 0.000 0.774 329 S HN 0.733 nan 8.310 nan 0.000 0.510 330 E N 1.249 121.535 120.200 0.144 0.000 2.259 330 E HA 0.258 4.608 4.350 0.001 0.000 0.281 330 E C -0.405 176.284 176.600 0.149 0.000 1.027 330 E CA -0.259 56.227 56.400 0.143 0.000 0.838 330 E CB 0.443 30.201 29.700 0.098 0.000 1.066 330 E HN 0.054 nan 8.360 nan 0.000 0.401 331 I N 5.430 126.116 120.570 0.193 0.000 2.452 331 I HA 0.129 4.299 4.170 0.001 0.000 0.287 331 I C -1.957 174.253 176.117 0.154 0.000 1.079 331 I CA -2.361 59.026 61.300 0.145 0.000 1.387 331 I CB -0.087 37.948 38.000 0.059 0.000 1.404 331 I HN 0.250 nan 8.210 nan 0.000 0.522 332 P HA 0.017 nan 4.420 nan 0.000 0.269 332 P C -0.350 176.998 177.300 0.081 0.000 1.209 332 P CA -0.180 62.851 63.100 -0.115 0.000 0.776 332 P CB 0.517 32.015 31.700 -0.336 0.000 0.876 333 D N 1.425 121.724 120.400 -0.168 0.000 2.424 333 D HA 0.181 4.822 4.640 0.001 0.000 0.244 333 D C -0.071 176.217 176.300 -0.019 0.000 1.134 333 D CA 0.707 54.503 54.000 -0.340 0.000 0.881 333 D CB 0.224 40.701 40.800 -0.538 0.000 1.191 333 D HN 0.578 nan 8.370 nan 0.000 0.445 334 H N -0.737 118.338 119.070 0.008 0.000 2.888 334 H HA 0.256 4.812 4.556 0.000 0.000 0.267 334 H C 0.571 175.918 175.328 0.031 0.000 1.482 334 H CA -0.769 55.286 56.048 0.012 0.000 1.165 334 H CB 0.340 30.122 29.762 0.035 0.000 1.866 334 H HN 0.293 nan 8.280 nan 0.000 0.599 335 E N -0.305 119.935 120.200 0.066 0.000 2.219 335 E HA -0.142 4.209 4.350 0.001 0.000 0.198 335 E C -0.065 176.258 176.600 -0.463 0.000 0.998 335 E CA 1.617 57.863 56.400 -0.256 0.000 0.818 335 E CB -0.035 29.395 29.700 -0.450 0.000 0.741 335 E HN 0.492 nan 8.360 nan 0.000 0.477 336 F N -1.120 118.885 119.950 0.092 0.000 2.668 336 F HA 0.179 4.707 4.527 0.001 0.000 0.301 336 F C 1.031 176.850 175.800 0.030 0.000 1.106 336 F CA -0.580 57.499 58.000 0.132 0.000 1.289 336 F CB -0.108 39.127 39.000 0.391 0.000 1.006 336 F HN -0.007 nan 8.300 nan 0.000 0.535 337 F N 1.838 121.560 119.950 -0.380 0.000 2.147 337 F HA -0.339 4.188 4.527 0.001 0.000 0.301 337 F C 2.629 178.586 175.800 0.263 0.000 1.084 337 F CA 2.236 60.128 58.000 -0.180 0.000 1.268 337 F CB -0.344 38.505 39.000 -0.253 0.000 1.009 337 F HN 0.113 nan 8.300 nan 0.000 0.486 338 T N -1.909 112.751 114.554 0.177 0.000 2.962 338 T HA -0.031 4.319 4.350 0.001 0.000 0.270 338 T C 1.836 176.580 174.700 0.073 0.000 1.088 338 T CA 0.733 62.929 62.100 0.159 0.000 1.127 338 T CB -0.791 68.169 68.868 0.155 0.000 0.883 338 T HN 0.304 nan 8.240 nan 0.000 0.493 339 A N -0.108 122.758 122.820 0.077 0.000 2.238 339 A HA 0.288 4.609 4.320 0.001 0.000 0.208 339 A C 0.953 178.289 177.584 -0.414 0.000 1.177 339 A CA -0.023 51.940 52.037 -0.124 0.000 0.804 339 A CB -0.736 18.198 19.000 -0.110 0.000 0.823 339 A HN 0.632 nan 8.150 nan 0.000 0.482 340 Y N -0.083 120.016 120.300 -0.335 0.000 2.625 340 Y HA 0.350 4.899 4.550 -0.001 0.000 0.285 340 Y C 1.580 176.884 175.900 -0.992 0.000 1.168 340 Y CA -0.616 57.192 58.100 -0.487 0.000 1.250 340 Y CB -0.228 38.029 38.460 -0.338 0.000 1.130 340 Y HN 0.259 nan 8.280 nan 0.000 0.526 341 G N 1.261 109.494 108.800 -0.945 0.000 2.616 341 G HA2 0.203 4.164 3.960 0.001 0.000 0.268 341 G HA3 0.203 4.164 3.960 0.001 0.000 0.268 341 G C -1.123 173.481 174.900 -0.494 0.000 1.213 341 G CA -0.842 43.630 45.100 -1.046 0.000 0.926 341 G HN 0.115 nan 8.290 nan 0.000 0.523 342 P HA 0.118 nan 4.420 nan 0.000 0.245 342 P C 0.193 177.440 177.300 -0.088 0.000 1.203 342 P CA 0.538 63.533 63.100 -0.175 0.000 0.792 342 P CB 0.764 32.432 31.700 -0.053 0.000 0.997 343 D N -1.045 119.260 120.400 -0.159 0.000 2.355 343 D HA 0.000 4.641 4.640 0.001 0.000 0.206 343 D C 0.069 176.459 176.300 0.149 0.000 1.010 343 D CA 0.179 54.198 54.000 0.031 0.000 0.875 343 D CB -0.209 40.595 40.800 0.007 0.000 0.966 343 D HN 0.080 nan 8.370 nan 0.000 0.512 344 Y N -0.367 119.932 120.300 -0.002 0.000 3.477 344 Y HA -0.256 4.293 4.550 -0.001 0.000 0.216 344 Y C 0.159 176.093 175.900 0.057 0.000 1.296 344 Y CA -0.175 57.921 58.100 -0.007 0.000 1.535 344 Y CB -2.245 36.191 38.460 -0.041 0.000 1.482 344 Y HN -0.111 nan 8.280 nan 0.000 0.597 345 V N -3.302 116.687 119.914 0.126 0.000 3.113 345 V HA 0.620 4.740 4.120 0.001 0.000 0.316 345 V C 0.551 176.712 176.094 0.111 0.000 1.125 345 V CA -0.936 61.438 62.300 0.123 0.000 1.026 345 V CB 1.903 33.777 31.823 0.086 0.000 1.080 345 V HN 0.014 nan 8.190 nan 0.000 0.444 346 L N -0.090 121.199 121.223 0.109 0.000 2.446 346 L HA 0.411 4.752 4.340 0.001 0.000 0.219 346 L C 0.901 177.768 176.870 -0.005 0.000 1.116 346 L CA 1.158 56.047 54.840 0.083 0.000 0.844 346 L CB -0.440 41.683 42.059 0.107 0.000 0.970 346 L HN 0.873 nan 8.230 nan 0.000 0.457 347 E N -0.061 120.128 120.200 -0.018 0.000 2.319 347 E HA 0.431 4.781 4.350 0.001 0.000 0.268 347 E C -0.684 175.870 176.600 -0.076 0.000 1.050 347 E CA 0.047 56.400 56.400 -0.078 0.000 0.878 347 E CB 1.283 30.949 29.700 -0.057 0.000 1.066 347 E HN 0.115 nan 8.360 nan 0.000 0.406 348 I N 1.655 122.159 120.570 -0.110 0.000 2.406 348 I HA 0.237 4.408 4.170 0.001 0.000 0.290 348 I C -0.476 175.590 176.117 -0.084 0.000 0.999 348 I CA -0.699 60.543 61.300 -0.097 0.000 1.124 348 I CB 1.978 39.907 38.000 -0.118 0.000 1.289 348 I HN 0.340 nan 8.210 nan 0.000 0.441 349 T N 6.537 121.053 114.554 -0.064 0.000 2.845 349 T HA 0.351 4.702 4.350 0.001 0.000 0.288 349 T C -2.269 172.402 174.700 -0.047 0.000 0.980 349 T CA -1.112 60.958 62.100 -0.051 0.000 1.071 349 T CB 1.027 69.872 68.868 -0.038 0.000 0.941 349 T HN 0.286 nan 8.240 nan 0.000 0.487 350 P HA 0.248 nan 4.420 nan 0.000 0.269 350 P C -0.421 176.865 177.300 -0.024 0.000 1.215 350 P CA -0.310 62.770 63.100 -0.032 0.000 0.780 350 P CB 0.477 32.160 31.700 -0.029 0.000 0.898 351 S N 0.391 116.080 115.700 -0.017 0.000 2.617 351 S HA 0.169 4.640 4.470 0.001 0.000 0.269 351 S C -0.135 174.460 174.600 -0.008 0.000 1.292 351 S CA -0.475 57.718 58.200 -0.012 0.000 1.010 351 S CB 0.345 63.542 63.200 -0.006 0.000 0.944 351 S HN 0.415 nan 8.310 nan 0.000 0.536 352 C N 3.804 123.100 119.300 -0.007 0.000 2.183 352 C HA 0.460 4.921 4.460 0.001 0.000 0.409 352 C C 0.657 175.646 174.990 -0.002 0.000 1.022 352 C CA -0.696 58.319 59.018 -0.005 0.000 1.367 352 C CB -2.164 25.573 27.740 -0.006 0.000 1.650 352 C HN 0.761 nan 8.230 nan 0.000 0.499 353 R N 1.781 122.281 120.500 -0.000 0.000 2.643 353 R HA 0.619 4.960 4.340 0.001 0.000 0.269 353 R C -3.179 173.122 176.300 0.002 0.000 1.037 353 R CA -1.221 54.880 56.100 0.003 0.000 0.894 353 R CB 0.539 30.843 30.300 0.007 0.000 1.238 353 R HN 0.198 nan 8.270 nan 0.000 0.459 354 P HA -0.036 nan 4.420 nan 0.000 0.265 354 P C -0.920 176.380 177.300 -0.001 0.000 1.193 354 P CA 0.094 63.194 63.100 -0.000 0.000 0.765 354 P CB 0.691 32.391 31.700 0.000 0.000 0.823 355 D N 2.937 123.333 120.400 -0.007 0.000 2.351 355 D HA 0.024 4.665 4.640 0.001 0.000 0.251 355 D C 0.565 176.857 176.300 -0.013 0.000 1.137 355 D CA -0.180 53.811 54.000 -0.015 0.000 0.879 355 D CB 0.669 41.455 40.800 -0.023 0.000 1.181 355 D HN 0.177 nan 8.370 nan 0.000 0.448 356 R N 3.183 123.675 120.500 -0.014 0.000 2.515 356 R HA 0.146 4.486 4.340 0.001 0.000 0.294 356 R C -0.325 175.965 176.300 -0.016 0.000 1.021 356 R CA -0.340 55.755 56.100 -0.009 0.000 1.081 356 R CB -0.126 30.173 30.300 -0.001 0.000 1.263 356 R HN 0.313 nan 8.270 nan 0.000 0.557 357 N N 3.245 121.927 118.700 -0.030 0.000 2.645 357 N HA -0.007 4.734 4.740 0.001 0.000 0.233 357 N C -0.179 175.315 175.510 -0.025 0.000 1.058 357 N CA 0.001 53.027 53.050 -0.039 0.000 0.942 357 N CB 1.165 39.609 38.487 -0.071 0.000 1.210 357 N HN 0.196 nan 8.380 nan 0.000 0.512 358 E N 3.271 123.465 120.200 -0.010 0.000 2.491 358 E HA -0.001 4.349 4.350 0.001 0.000 0.250 358 E C -1.664 174.943 176.600 0.013 0.000 1.061 358 E CA -0.938 55.468 56.400 0.010 0.000 0.942 358 E CB 0.832 30.548 29.700 0.027 0.000 0.957 358 E HN 0.329 nan 8.360 nan 0.000 0.480 359 P HA -0.252 nan 4.420 nan 0.000 0.218 359 P C 1.219 178.551 177.300 0.053 0.000 1.146 359 P CA 1.520 64.631 63.100 0.018 0.000 0.820 359 P CB -0.122 31.591 31.700 0.020 0.000 0.778 360 H N -0.509 118.546 119.070 -0.026 0.000 2.428 360 H HA 0.026 4.582 4.556 0.001 0.000 0.296 360 H C 2.242 177.555 175.328 -0.026 0.000 1.062 360 H CA 0.554 56.589 56.048 -0.022 0.000 1.350 360 H CB 0.236 29.989 29.762 -0.015 0.000 1.403 360 H HN -0.144 nan 8.280 nan 0.000 0.533 361 R N 0.826 121.273 120.500 -0.089 0.000 2.115 361 R HA -0.069 4.272 4.340 0.001 0.000 0.226 361 R C 2.193 178.404 176.300 -0.147 0.000 1.100 361 R CA 0.363 56.376 56.100 -0.145 0.000 0.980 361 R CB -0.266 29.991 30.300 -0.072 0.000 0.875 361 R HN 0.373 nan 8.270 nan 0.000 0.445 362 I N 0.848 121.351 120.570 -0.113 0.000 2.394 362 I HA -0.219 3.952 4.170 0.001 0.000 0.251 362 I C 2.222 178.268 176.117 -0.118 0.000 1.136 362 I CA 1.134 62.364 61.300 -0.117 0.000 1.425 362 I CB -0.876 37.064 38.000 -0.100 0.000 1.079 362 I HN 0.126 nan 8.210 nan 0.000 0.425 363 Q N 0.980 120.708 119.800 -0.119 0.000 2.049 363 Q HA -0.155 4.186 4.340 0.001 0.000 0.198 363 Q C 2.232 178.157 176.000 -0.125 0.000 0.971 363 Q CA 1.522 57.262 55.803 -0.105 0.000 0.833 363 Q CB -0.137 28.556 28.738 -0.075 0.000 0.896 363 Q HN 0.451 nan 8.270 nan 0.000 0.434 364 Q N -0.232 119.446 119.800 -0.203 0.000 2.096 364 Q HA -0.204 4.137 4.340 0.001 0.000 0.208 364 Q C 2.106 178.074 176.000 -0.053 0.000 0.993 364 Q CA 1.859 57.574 55.803 -0.147 0.000 0.862 364 Q CB -0.299 28.321 28.738 -0.196 0.000 0.915 364 Q HN 0.457 nan 8.270 nan 0.000 0.416 365 I N 0.437 120.947 120.570 -0.101 0.000 2.179 365 I HA -0.304 3.867 4.170 0.001 0.000 0.242 365 I C 2.240 178.329 176.117 -0.047 0.000 1.088 365 I CA 1.112 62.350 61.300 -0.104 0.000 1.357 365 I CB -0.323 37.577 38.000 -0.167 0.000 1.051 365 I HN 0.221 nan 8.210 nan 0.000 0.409 366 L N 0.570 121.753 121.223 -0.067 0.000 2.131 366 L HA -0.222 4.119 4.340 0.001 0.000 0.210 366 L C 2.304 179.164 176.870 -0.016 0.000 1.092 366 L CA 1.137 55.944 54.840 -0.054 0.000 0.759 366 L CB -0.673 41.342 42.059 -0.074 0.000 0.903 366 L HN 0.363 nan 8.230 nan 0.000 0.435 367 N N -0.656 118.042 118.700 -0.004 0.000 2.109 367 N HA -0.217 4.524 4.740 0.001 0.000 0.188 367 N C 1.769 177.303 175.510 0.040 0.000 1.034 367 N CA 1.131 54.182 53.050 0.001 0.000 0.846 367 N CB -0.550 37.931 38.487 -0.010 0.000 1.010 367 N HN 0.219 nan 8.380 nan 0.000 0.425 368 Y N 1.972 122.237 120.300 -0.059 0.000 2.181 368 Y HA -0.175 4.376 4.550 0.001 0.000 0.284 368 Y C 2.084 177.969 175.900 -0.026 0.000 1.179 368 Y CA 1.200 59.276 58.100 -0.040 0.000 1.179 368 Y CB -0.173 38.254 38.460 -0.055 0.000 0.973 368 Y HN 0.001 nan 8.280 nan 0.000 0.519 369 I N -0.161 120.520 120.570 0.184 0.000 2.141 369 I HA -0.257 3.914 4.170 0.001 0.000 0.236 369 I C 2.334 178.474 176.117 0.038 0.000 1.071 369 I CA 1.525 62.887 61.300 0.104 0.000 1.345 369 I CB -1.348 36.666 38.000 0.024 0.000 1.066 369 I HN 0.091 nan 8.210 nan 0.000 0.406 370 K N 1.402 121.801 120.400 -0.001 0.000 2.071 370 K HA -0.221 4.100 4.320 0.001 0.000 0.217 370 K C 2.069 178.623 176.600 -0.077 0.000 1.054 370 K CA 2.242 58.505 56.287 -0.040 0.000 0.937 370 K CB -1.008 31.466 32.500 -0.042 0.000 0.719 370 K HN 0.375 nan 8.250 nan 0.000 0.454 371 G N -0.251 108.500 108.800 -0.082 0.000 2.446 371 G HA2 -0.327 3.634 3.960 0.001 0.000 0.217 371 G HA3 -0.327 3.634 3.960 0.001 0.000 0.217 371 G C 1.263 176.068 174.900 -0.158 0.000 1.168 371 G CA 1.324 46.341 45.100 -0.140 0.000 0.771 371 G HN 0.548 nan 8.290 nan 0.000 0.551 372 N N -0.136 118.547 118.700 -0.029 0.000 2.205 372 N HA -0.046 4.694 4.740 0.001 0.000 0.186 372 N C 1.908 177.363 175.510 -0.092 0.000 1.015 372 N CA 0.334 53.414 53.050 0.050 0.000 0.862 372 N CB -0.062 38.590 38.487 0.276 0.000 0.986 372 N HN 0.114 nan 8.380 nan 0.000 0.429 373 L N 0.902 122.066 121.223 -0.098 0.000 2.291 373 L HA -0.029 4.312 4.340 0.001 0.000 0.214 373 L C 1.935 178.681 176.870 -0.206 0.000 1.120 373 L CA 1.284 56.048 54.840 -0.128 0.000 0.799 373 L CB -0.770 41.242 42.059 -0.079 0.000 0.925 373 L HN 0.035 nan 8.230 nan 0.000 0.446 374 K N -0.345 119.874 120.400 -0.303 0.000 2.032 374 K HA -0.158 4.163 4.320 0.001 0.000 0.209 374 K C 1.995 178.359 176.600 -0.392 0.000 1.048 374 K CA 1.117 57.186 56.287 -0.364 0.000 0.927 374 K CB -0.374 31.839 32.500 -0.478 0.000 0.712 374 K HN 0.336 nan 8.250 nan 0.000 0.441 375 H N -0.449 118.416 119.070 -0.341 0.000 2.554 375 H HA -0.043 4.513 4.556 0.001 0.000 0.290 375 H C -0.147 175.065 175.328 -0.194 0.000 1.058 375 H CA 0.541 56.380 56.048 -0.348 0.000 1.224 375 H CB -0.473 28.822 29.762 -0.780 0.000 1.359 375 H HN -0.094 nan 8.280 nan 0.000 0.589 376 V N 2.606 122.447 119.914 -0.122 0.000 2.389 376 V HA 0.024 4.144 4.120 0.001 0.000 0.264 376 V C 0.866 176.955 176.094 -0.009 0.000 1.049 376 V CA -0.208 62.035 62.300 -0.095 0.000 0.932 376 V CB 0.792 32.488 31.823 -0.213 0.000 1.011 376 V HN 0.103 nan 8.190 nan 0.000 0.475 377 V N 0.000 119.962 119.914 0.080 0.000 2.409 377 V HA 0.000 4.121 4.120 0.001 0.000 0.244 377 V CA 0.000 62.335 62.300 0.059 0.000 1.235 377 V CB 0.000 31.858 31.823 0.059 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556