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 3fhd_1_A DATA FIRST_RESID 7 DATA SEQUENCE PADLFSEDYL VDTLDGLTVD DQQAVLASLS FSKFLKHAKV RDWCAQAKIQ DATA SEQUENCE PSMPALRMAY NYFLFSKVGE FIGSEDVCNF FVDRVFGGVR LLDVASVYAA DATA SEQUENCE CSQMNAHQRH HICCLVERAT SSQSLNPVWD ALRDGIISSS KFHWAVKQQN DATA SEQUENCE TSKKIFSPXX XXXXXXXXXX XXXGLRCEEV VKTLLATLLH PDETNCLDYG DATA SEQUENCE FMQSPQNGIF GVSLDFAANV KTDTEGRLQF DPNCKVYEIK CRFKYTFAKM DATA SEQUENCE ECDPIYAAYQ RLYEAPGKLA LKDFFYSISK PAVEYVGLGK LPSESDYLVA DATA SEQUENCE YDQEWEACXX XXRKLTPLHN LIRECILHNS TTESDVYVLT DPQDTRGQIS DATA SEQUENCE IKARFKANLF VNVRHSYFYQ VLLQSSIVEE YIGLDSGIPR LGSPKYYIAT DATA SEQUENCE GFFRKRGYQD PVNCTIGGDA LDPHVEIPTL LIVTPVYFPR GAKHRLLHQA DATA SEQUENCE ANFWSRSAKD TFPYIKWDFS YLSAN 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.318 177.300 0.030 0.000 1.155 7 P CA 0.000 63.118 63.100 0.029 0.000 0.800 7 P CB 0.000 31.721 31.700 0.035 0.000 0.726 8 A N -0.027 122.819 122.820 0.043 0.000 2.354 8 A HA 0.672 4.990 4.320 -0.004 0.000 0.321 8 A C -1.123 176.509 177.584 0.080 0.000 1.125 8 A CA -0.291 51.768 52.037 0.037 0.000 0.799 8 A CB 1.261 20.267 19.000 0.009 0.000 1.293 8 A HN 0.519 nan 8.150 nan 0.000 0.452 9 D N 1.593 122.037 120.400 0.074 0.000 2.453 9 D HA 0.368 5.006 4.640 -0.004 0.000 0.238 9 D C 0.789 177.106 176.300 0.029 0.000 1.088 9 D CA -0.302 53.776 54.000 0.130 0.000 0.854 9 D CB 0.860 41.758 40.800 0.164 0.000 1.076 9 D HN 0.373 nan 8.370 nan 0.000 0.533 10 L N 2.667 123.860 121.223 -0.051 0.000 2.265 10 L HA -0.114 4.224 4.340 -0.004 0.000 0.215 10 L C 1.201 177.798 176.870 -0.455 0.000 1.117 10 L CA 0.865 55.545 54.840 -0.267 0.000 0.782 10 L CB -0.186 41.662 42.059 -0.351 0.000 0.914 10 L HN 0.430 nan 8.230 nan 0.000 0.441 11 F N -1.543 118.328 119.950 -0.131 0.000 2.749 11 F HA 0.107 4.631 4.527 -0.004 0.000 0.300 11 F C 1.672 177.450 175.800 -0.036 0.000 1.103 11 F CA -0.197 57.713 58.000 -0.149 0.000 1.342 11 F CB -0.063 38.700 39.000 -0.395 0.000 1.098 11 F HN -0.154 nan 8.300 nan 0.000 0.586 12 S N 0.846 116.608 115.700 0.104 0.000 2.576 12 S HA 0.347 4.815 4.470 -0.004 0.000 0.276 12 S C 1.211 175.811 174.600 -0.001 0.000 1.339 12 S CA 0.499 58.733 58.200 0.057 0.000 1.039 12 S CB 1.099 64.321 63.200 0.037 0.000 0.902 12 S HN 0.427 nan 8.310 nan 0.000 0.516 13 E N 2.465 122.643 120.200 -0.037 0.000 2.478 13 E HA 0.091 4.439 4.350 -0.004 0.000 0.194 13 E C 0.176 176.605 176.600 -0.284 0.000 1.045 13 E CA 0.179 56.508 56.400 -0.119 0.000 0.868 13 E CB -0.466 29.178 29.700 -0.093 0.000 0.885 13 E HN 0.837 nan 8.360 nan 0.000 0.505 14 D N 0.118 120.395 120.400 -0.205 0.000 2.478 14 D HA 0.061 4.698 4.640 -0.004 0.000 0.234 14 D C -0.424 175.727 176.300 -0.248 0.000 1.154 14 D CA 0.242 54.103 54.000 -0.232 0.000 0.874 14 D CB 0.245 40.992 40.800 -0.087 0.000 1.198 14 D HN 0.340 nan 8.370 nan 0.000 0.455 15 Y N 1.165 121.469 120.300 0.006 0.000 2.319 15 Y HA 0.017 4.565 4.550 -0.004 0.000 0.328 15 Y C 1.240 177.127 175.900 -0.023 0.000 1.133 15 Y CA -0.609 57.491 58.100 0.001 0.000 1.265 15 Y CB 0.620 39.089 38.460 0.015 0.000 1.218 15 Y HN 0.249 nan 8.280 nan 0.000 0.508 16 L N 3.100 124.397 121.223 0.122 0.000 2.042 16 L HA -0.187 4.151 4.340 -0.004 0.000 0.210 16 L C 1.800 178.629 176.870 -0.068 0.000 1.076 16 L CA 1.610 56.435 54.840 -0.026 0.000 0.749 16 L CB -0.655 41.347 42.059 -0.094 0.000 0.893 16 L HN 0.632 nan 8.230 nan 0.000 0.432 17 V N -0.135 119.791 119.914 0.020 0.000 2.469 17 V HA -0.310 3.808 4.120 -0.004 0.000 0.251 17 V C 2.169 178.285 176.094 0.035 0.000 1.064 17 V CA 1.948 64.270 62.300 0.038 0.000 1.066 17 V CB -0.900 30.998 31.823 0.126 0.000 0.667 17 V HN 0.483 nan 8.190 nan 0.000 0.461 18 D N -0.416 120.026 120.400 0.070 0.000 2.162 18 D HA -0.087 4.551 4.640 -0.004 0.000 0.203 18 D C 2.306 178.617 176.300 0.018 0.000 0.967 18 D CA 1.525 55.560 54.000 0.058 0.000 0.840 18 D CB -0.379 40.477 40.800 0.094 0.000 0.972 18 D HN 0.387 nan 8.370 nan 0.000 0.482 19 T N 1.342 115.895 114.554 -0.002 0.000 2.684 19 T HA -0.083 4.265 4.350 -0.004 0.000 0.267 19 T C 2.132 176.805 174.700 -0.045 0.000 1.036 19 T CA 0.715 62.800 62.100 -0.026 0.000 1.148 19 T CB -0.260 68.582 68.868 -0.043 0.000 0.863 19 T HN 0.136 nan 8.240 nan 0.000 0.436 20 L N 0.655 121.828 121.223 -0.083 0.000 2.376 20 L HA 0.077 4.415 4.340 -0.004 0.000 0.219 20 L C 0.930 177.780 176.870 -0.033 0.000 1.133 20 L CA 0.197 54.981 54.840 -0.093 0.000 0.816 20 L CB -0.361 41.575 42.059 -0.205 0.000 0.933 20 L HN 0.172 nan 8.230 nan 0.000 0.449 21 D N 0.548 120.943 120.400 -0.010 0.000 2.371 21 D HA 0.277 4.915 4.640 -0.004 0.000 0.256 21 D C 1.042 177.349 176.300 0.010 0.000 1.193 21 D CA 1.105 55.113 54.000 0.013 0.000 0.881 21 D CB 0.926 41.742 40.800 0.025 0.000 1.143 21 D HN 0.273 nan 8.370 nan 0.000 0.473 22 G N 2.953 111.761 108.800 0.013 0.000 2.176 22 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.232 22 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.232 22 G C 0.130 175.035 174.900 0.008 0.000 0.986 22 G CA 0.124 45.231 45.100 0.011 0.000 0.643 22 G HN 0.497 nan 8.290 nan 0.000 0.522 23 L N 1.781 123.008 121.223 0.006 0.000 2.331 23 L HA 0.642 4.980 4.340 -0.004 0.000 0.275 23 L C 1.391 178.267 176.870 0.011 0.000 1.022 23 L CA -0.600 54.243 54.840 0.005 0.000 0.812 23 L CB 1.537 43.594 42.059 -0.003 0.000 1.257 23 L HN 0.315 nan 8.230 nan 0.000 0.435 24 T N -1.797 112.764 114.554 0.012 0.000 2.855 24 T HA 0.045 4.393 4.350 -0.004 0.000 0.322 24 T C 1.417 176.129 174.700 0.020 0.000 1.088 24 T CA -0.239 61.870 62.100 0.016 0.000 1.104 24 T CB 0.952 69.829 68.868 0.014 0.000 0.996 24 T HN 0.502 nan 8.240 nan 0.000 0.549 25 V N -0.768 119.162 119.914 0.026 0.000 2.469 25 V HA -0.032 4.086 4.120 -0.004 0.000 0.251 25 V C 2.558 178.671 176.094 0.030 0.000 1.064 25 V CA 2.130 64.451 62.300 0.034 0.000 1.066 25 V CB -2.101 29.746 31.823 0.040 0.000 0.667 25 V HN 1.019 nan 8.190 nan 0.000 0.461 26 D N 0.658 121.073 120.400 0.024 0.000 2.104 26 D HA -0.285 4.352 4.640 -0.004 0.000 0.194 26 D C 1.779 178.091 176.300 0.020 0.000 0.994 26 D CA 1.763 55.776 54.000 0.022 0.000 0.830 26 D CB -0.732 40.079 40.800 0.018 0.000 0.959 26 D HN 0.597 nan 8.370 nan 0.000 0.452 27 D N -0.188 120.222 120.400 0.015 0.000 2.183 27 D HA -0.075 4.563 4.640 -0.004 0.000 0.203 27 D C 2.388 178.690 176.300 0.004 0.000 0.969 27 D CA 0.685 54.691 54.000 0.010 0.000 0.842 27 D CB -0.314 40.490 40.800 0.007 0.000 0.957 27 D HN 0.579 nan 8.370 nan 0.000 0.484 28 Q N 0.263 120.065 119.800 0.004 0.000 2.119 28 Q HA -0.160 4.178 4.340 -0.004 0.000 0.201 28 Q C 2.131 178.131 176.000 -0.000 0.000 0.972 28 Q CA 0.857 56.652 55.803 -0.012 0.000 0.847 28 Q CB -0.072 28.665 28.738 -0.002 0.000 0.903 28 Q HN 0.368 nan 8.270 nan 0.000 0.433 29 Q N 0.255 120.070 119.800 0.025 0.000 2.084 29 Q HA -0.185 4.153 4.340 -0.004 0.000 0.202 29 Q C 2.052 178.073 176.000 0.034 0.000 0.978 29 Q CA 1.405 57.232 55.803 0.039 0.000 0.844 29 Q CB -0.123 28.642 28.738 0.045 0.000 0.898 29 Q HN 0.397 nan 8.270 nan 0.000 0.426 30 A N -0.282 122.553 122.820 0.026 0.000 1.908 30 A HA -0.166 4.152 4.320 -0.004 0.000 0.218 30 A C 2.212 179.810 177.584 0.023 0.000 1.181 30 A CA 1.594 53.647 52.037 0.027 0.000 0.627 30 A CB -0.830 18.183 19.000 0.022 0.000 0.818 30 A HN 0.309 nan 8.150 nan 0.000 0.445 31 V N -0.166 119.751 119.914 0.006 0.000 2.295 31 V HA -0.263 3.855 4.120 -0.004 0.000 0.246 31 V C 2.577 178.670 176.094 -0.002 0.000 1.049 31 V CA 2.065 64.362 62.300 -0.006 0.000 1.024 31 V CB -0.666 31.134 31.823 -0.039 0.000 0.648 31 V HN 0.576 nan 8.190 nan 0.000 0.447 32 L N -0.141 121.078 121.223 -0.006 0.000 2.093 32 L HA -0.127 4.211 4.340 -0.004 0.000 0.208 32 L C 2.637 179.537 176.870 0.049 0.000 1.085 32 L CA 1.456 56.302 54.840 0.010 0.000 0.755 32 L CB -0.663 41.412 42.059 0.025 0.000 0.904 32 L HN 0.355 nan 8.230 nan 0.000 0.435 33 A N -0.327 122.527 122.820 0.056 0.000 2.019 33 A HA -0.205 4.113 4.320 -0.004 0.000 0.219 33 A C 2.385 180.022 177.584 0.089 0.000 1.164 33 A CA 1.717 53.797 52.037 0.073 0.000 0.644 33 A CB -0.636 18.403 19.000 0.064 0.000 0.805 33 A HN 0.520 nan 8.150 nan 0.000 0.449 34 S N -0.567 115.181 115.700 0.080 0.000 2.603 34 S HA 0.137 4.605 4.470 -0.004 0.000 0.229 34 S C 1.022 175.704 174.600 0.136 0.000 0.972 34 S CA 0.472 58.733 58.200 0.101 0.000 0.935 34 S CB -0.496 62.752 63.200 0.080 0.000 0.769 34 S HN 0.452 nan 8.310 nan 0.000 0.536 35 L N 2.617 123.920 121.223 0.134 0.000 2.728 35 L HA 0.259 4.597 4.340 -0.004 0.000 0.235 35 L C 0.940 177.998 176.870 0.315 0.000 1.197 35 L CA -0.375 54.568 54.840 0.172 0.000 0.992 35 L CB -0.482 41.622 42.059 0.075 0.000 1.263 35 L HN 0.398 nan 8.230 nan 0.000 0.484 36 S N -1.313 114.557 115.700 0.283 0.000 2.614 36 S HA 0.071 4.539 4.470 -0.004 0.000 0.265 36 S C 0.936 175.667 174.600 0.217 0.000 1.303 36 S CA -0.512 57.855 58.200 0.278 0.000 1.000 36 S CB 0.888 64.213 63.200 0.208 0.000 0.935 36 S HN 0.167 nan 8.310 nan 0.000 0.551 37 F N 2.109 121.835 119.950 -0.373 0.000 2.126 37 F HA -0.076 4.448 4.527 -0.004 0.000 0.299 37 F C 2.495 178.315 175.800 0.034 0.000 1.096 37 F CA 1.751 59.383 58.000 -0.612 0.000 1.255 37 F CB -1.220 37.480 39.000 -0.501 0.000 0.997 37 F HN 0.661 nan 8.300 nan 0.000 0.479 38 S N 0.227 116.056 115.700 0.215 0.000 2.356 38 S HA -0.179 4.288 4.470 -0.004 0.000 0.223 38 S C 1.999 176.743 174.600 0.240 0.000 1.032 38 S CA 1.259 59.628 58.200 0.281 0.000 1.005 38 S CB -0.254 63.211 63.200 0.442 0.000 0.867 38 S HN 0.261 nan 8.310 nan 0.000 0.449 39 K N 0.878 121.423 120.400 0.240 0.000 2.097 39 K HA 0.047 4.365 4.320 -0.004 0.000 0.205 39 K C 1.729 178.496 176.600 0.277 0.000 1.050 39 K CA 0.687 57.114 56.287 0.233 0.000 0.938 39 K CB -0.739 31.891 32.500 0.217 0.000 0.718 39 K HN 0.423 nan 8.250 nan 0.000 0.442 40 F N 2.145 122.188 119.950 0.155 0.000 2.065 40 F HA -0.211 4.314 4.527 -0.004 0.000 0.298 40 F C 1.869 177.743 175.800 0.123 0.000 1.112 40 F CA 1.527 59.634 58.000 0.178 0.000 1.212 40 F CB -0.365 38.793 39.000 0.264 0.000 0.975 40 F HN -0.116 nan 8.300 nan 0.000 0.476 41 L N -0.080 121.045 121.223 -0.163 0.000 2.376 41 L HA -0.121 4.217 4.340 -0.004 0.000 0.219 41 L C 2.051 178.912 176.870 -0.015 0.000 1.133 41 L CA 0.809 55.439 54.840 -0.349 0.000 0.816 41 L CB -0.561 40.995 42.059 -0.838 0.000 0.933 41 L HN 0.090 nan 8.230 nan 0.000 0.449 42 K N -1.483 118.984 120.400 0.110 0.000 2.379 42 K HA 0.042 4.360 4.320 -0.004 0.000 0.194 42 K C 0.682 177.299 176.600 0.028 0.000 1.031 42 K CA -0.042 56.340 56.287 0.158 0.000 1.037 42 K CB -0.002 32.607 32.500 0.182 0.000 0.824 42 K HN 0.239 nan 8.250 nan 0.000 0.516 43 H N 0.632 119.670 119.070 -0.054 0.000 2.871 43 H HA 0.028 4.582 4.556 -0.004 0.000 0.355 43 H C 1.071 176.289 175.328 -0.182 0.000 1.092 43 H CA 0.600 56.605 56.048 -0.072 0.000 1.420 43 H CB 1.271 31.052 29.762 0.031 0.000 1.400 43 H HN 0.096 nan 8.280 nan 0.000 0.604 44 A N 5.550 128.170 122.820 -0.333 0.000 1.948 44 A HA -0.205 4.113 4.320 -0.004 0.000 0.220 44 A C 2.311 179.822 177.584 -0.120 0.000 1.177 44 A CA 1.807 53.713 52.037 -0.217 0.000 0.636 44 A CB -0.262 18.582 19.000 -0.260 0.000 0.815 44 A HN 0.814 nan 8.150 nan 0.000 0.449 45 K N -0.620 119.767 120.400 -0.022 0.000 2.155 45 K HA -0.010 4.308 4.320 -0.004 0.000 0.203 45 K C 1.836 178.233 176.600 -0.340 0.000 1.052 45 K CA 1.245 57.330 56.287 -0.338 0.000 0.948 45 K CB -0.264 31.740 32.500 -0.827 0.000 0.728 45 K HN 0.353 nan 8.250 nan 0.000 0.448 46 V N 1.421 121.138 119.914 -0.329 0.000 2.379 46 V HA -0.186 3.932 4.120 -0.004 0.000 0.245 46 V C 2.221 178.313 176.094 -0.003 0.000 1.044 46 V CA 1.457 63.669 62.300 -0.147 0.000 1.036 46 V CB -0.466 31.174 31.823 -0.306 0.000 0.664 46 V HN 0.257 nan 8.190 nan 0.000 0.453 47 R N 0.125 120.562 120.500 -0.106 0.000 2.083 47 R HA -0.176 4.162 4.340 -0.004 0.000 0.237 47 R C 2.123 178.339 176.300 -0.139 0.000 1.137 47 R CA 1.925 57.908 56.100 -0.194 0.000 0.951 47 R CB -0.485 29.597 30.300 -0.363 0.000 0.851 47 R HN 0.501 nan 8.270 nan 0.000 0.434 48 D N -0.362 119.971 120.400 -0.111 0.000 2.097 48 D HA -0.204 4.433 4.640 -0.004 0.000 0.195 48 D C 1.452 177.742 176.300 -0.016 0.000 0.989 48 D CA 0.925 54.878 54.000 -0.078 0.000 0.827 48 D CB -0.411 40.341 40.800 -0.079 0.000 0.966 48 D HN 0.289 nan 8.370 nan 0.000 0.456 49 W N 1.275 122.466 121.300 -0.180 0.000 2.355 49 W HA -0.224 4.433 4.660 -0.004 0.000 0.309 49 W C 2.170 178.591 176.519 -0.163 0.000 1.206 49 W CA 0.857 58.104 57.345 -0.164 0.000 1.284 49 W CB -0.655 28.696 29.460 -0.181 0.000 1.145 49 W HN -0.040 nan 8.180 nan 0.000 0.502 50 C N 0.815 119.945 119.300 -0.284 0.000 2.432 50 C HA 0.038 4.496 4.460 -0.004 0.000 0.282 50 C C 2.976 177.770 174.990 -0.326 0.000 1.388 50 C CA 1.288 60.016 59.018 -0.483 0.000 1.777 50 C CB -1.840 25.731 27.740 -0.282 0.000 1.882 50 C HN 0.473 nan 8.230 nan 0.000 0.520 51 A N -0.205 122.490 122.820 -0.207 0.000 2.067 51 A HA -0.111 4.207 4.320 -0.004 0.000 0.219 51 A C 1.151 178.633 177.584 -0.170 0.000 1.158 51 A CA 0.815 52.758 52.037 -0.158 0.000 0.661 51 A CB -0.350 18.577 19.000 -0.121 0.000 0.801 51 A HN 0.765 nan 8.150 nan 0.000 0.452 52 Q N -0.995 118.678 119.800 -0.211 0.000 2.337 52 Q HA 0.401 4.739 4.340 -0.004 0.000 0.270 52 Q C 1.366 177.251 176.000 -0.193 0.000 1.002 52 Q CA -0.076 55.619 55.803 -0.180 0.000 0.888 52 Q CB 0.887 29.517 28.738 -0.181 0.000 1.222 52 Q HN 0.398 nan 8.270 nan 0.000 0.400 53 A N 4.069 126.809 122.820 -0.134 0.000 1.917 53 A HA -0.272 4.046 4.320 -0.004 0.000 0.219 53 A C 1.832 179.337 177.584 -0.131 0.000 1.182 53 A CA 2.077 54.043 52.037 -0.118 0.000 0.633 53 A CB -0.441 18.511 19.000 -0.079 0.000 0.819 53 A HN 0.862 nan 8.150 nan 0.000 0.448 54 K N -1.039 119.287 120.400 -0.124 0.000 2.283 54 K HA 0.017 4.334 4.320 -0.004 0.000 0.202 54 K C 0.079 176.576 176.600 -0.171 0.000 1.048 54 K CA 0.571 56.793 56.287 -0.109 0.000 0.948 54 K CB -0.248 32.214 32.500 -0.064 0.000 0.742 54 K HN 0.317 nan 8.250 nan 0.000 0.458 55 I N 3.191 123.583 120.570 -0.297 0.000 2.363 55 I HA 0.078 4.246 4.170 -0.004 0.000 0.292 55 I C -0.570 175.258 176.117 -0.481 0.000 1.075 55 I CA 0.177 61.178 61.300 -0.499 0.000 1.333 55 I CB 0.650 38.081 38.000 -0.947 0.000 1.415 55 I HN 0.252 nan 8.210 nan 0.000 0.502 56 Q N 7.639 127.218 119.800 -0.369 0.000 2.932 56 Q HA 0.350 4.688 4.340 -0.004 0.000 0.248 56 Q C -2.417 173.427 176.000 -0.260 0.000 0.982 56 Q CA -1.628 53.993 55.803 -0.304 0.000 0.730 56 Q CB 1.514 30.157 28.738 -0.159 0.000 1.249 56 Q HN 0.393 nan 8.270 nan 0.000 0.476 57 P HA -0.029 nan 4.420 nan 0.000 0.265 57 P C -0.524 176.840 177.300 0.107 0.000 1.193 57 P CA 0.161 63.100 63.100 -0.269 0.000 0.765 57 P CB 1.114 32.546 31.700 -0.448 0.000 0.823 58 S N 2.801 118.744 115.700 0.405 0.000 2.568 58 S HA 0.698 5.166 4.470 -0.004 0.000 0.302 58 S C -0.582 174.340 174.600 0.535 0.000 1.082 58 S CA -0.751 57.710 58.200 0.435 0.000 1.009 58 S CB 0.267 63.679 63.200 0.353 0.000 1.069 58 S HN 0.167 nan 8.310 nan 0.000 0.500 59 M N 4.285 124.204 119.600 0.533 0.000 2.363 59 M HA 0.375 4.852 4.480 -0.004 0.000 0.343 59 M C -1.893 174.591 176.300 0.306 0.000 1.165 59 M CA -2.469 53.082 55.300 0.417 0.000 1.046 59 M CB 1.192 34.004 32.600 0.352 0.000 1.648 59 M HN 0.497 nan 8.290 nan 0.000 0.452 60 P HA 0.123 nan 4.420 nan 0.000 0.255 60 P C 0.828 178.245 177.300 0.195 0.000 1.248 60 P CA 0.427 63.623 63.100 0.159 0.000 0.807 60 P CB 0.056 31.814 31.700 0.098 0.000 1.150 61 A N 0.867 123.798 122.820 0.186 0.000 1.908 61 A HA -0.186 4.132 4.320 -0.004 0.000 0.218 61 A C 2.055 179.852 177.584 0.354 0.000 1.181 61 A CA 1.508 53.628 52.037 0.138 0.000 0.627 61 A CB -1.501 17.449 19.000 -0.085 0.000 0.818 61 A HN 0.232 nan 8.150 nan 0.000 0.445 62 L N -0.678 120.929 121.223 0.639 0.000 2.156 62 L HA -0.017 4.321 4.340 -0.004 0.000 0.208 62 L C 2.307 179.602 176.870 0.708 0.000 1.095 62 L CA 2.097 57.431 54.840 0.824 0.000 0.770 62 L CB -0.639 41.944 42.059 0.873 0.000 0.914 62 L HN 0.375 nan 8.230 nan 0.000 0.439 63 R N -0.954 119.830 120.500 0.473 0.000 2.081 63 R HA -0.116 4.221 4.340 -0.004 0.000 0.235 63 R C 2.060 178.501 176.300 0.235 0.000 1.131 63 R CA 1.689 57.874 56.100 0.141 0.000 0.960 63 R CB -0.357 29.933 30.300 -0.017 0.000 0.856 63 R HN 0.247 nan 8.270 nan 0.000 0.436 64 M N -0.095 119.665 119.600 0.267 0.000 2.117 64 M HA -0.039 4.439 4.480 -0.004 0.000 0.262 64 M C 2.217 178.689 176.300 0.286 0.000 1.065 64 M CA 1.910 57.403 55.300 0.322 0.000 1.114 64 M CB -1.288 31.497 32.600 0.309 0.000 1.361 64 M HN 0.307 nan 8.290 nan 0.000 0.408 65 A N -0.579 122.422 122.820 0.302 0.000 1.883 65 A HA -0.248 4.069 4.320 -0.004 0.000 0.217 65 A C 2.152 179.885 177.584 0.248 0.000 1.186 65 A CA 1.868 54.089 52.037 0.307 0.000 0.624 65 A CB -1.347 17.987 19.000 0.557 0.000 0.822 65 A HN 0.535 nan 8.150 nan 0.000 0.444 66 Y N 1.430 121.741 120.300 0.018 0.000 2.128 66 Y HA -0.266 4.282 4.550 -0.004 0.000 0.284 66 Y C 2.254 178.075 175.900 -0.131 0.000 1.154 66 Y CA 2.056 59.903 58.100 -0.421 0.000 1.149 66 Y CB -0.622 37.692 38.460 -0.243 0.000 0.976 66 Y HN 0.393 nan 8.280 nan 0.000 0.505 67 N N -0.876 117.722 118.700 -0.170 0.000 2.094 67 N HA -0.295 4.443 4.740 -0.004 0.000 0.191 67 N C 1.814 177.269 175.510 -0.092 0.000 1.023 67 N CA 1.829 54.833 53.050 -0.076 0.000 0.857 67 N CB -0.702 37.927 38.487 0.237 0.000 1.013 67 N HN 0.508 nan 8.380 nan 0.000 0.426 68 Y N 1.219 121.209 120.300 -0.517 0.000 2.097 68 Y HA -0.231 4.316 4.550 -0.004 0.000 0.282 68 Y C 2.041 177.652 175.900 -0.482 0.000 1.152 68 Y CA 1.621 59.213 58.100 -0.846 0.000 1.136 68 Y CB -0.791 36.803 38.460 -1.443 0.000 0.975 68 Y HN -0.078 nan 8.280 nan 0.000 0.498 69 F N -0.474 119.151 119.950 -0.541 0.000 2.126 69 F HA -0.218 4.307 4.527 -0.004 0.000 0.299 69 F C 2.270 177.751 175.800 -0.532 0.000 1.096 69 F CA 1.507 59.159 58.000 -0.580 0.000 1.255 69 F CB -1.187 37.535 39.000 -0.463 0.000 0.997 69 F HN 0.216 nan 8.300 nan 0.000 0.479 70 L N -0.449 120.523 121.223 -0.420 0.000 1.970 70 L HA -0.224 4.114 4.340 -0.004 0.000 0.212 70 L C 2.094 178.745 176.870 -0.366 0.000 1.071 70 L CA 1.982 56.547 54.840 -0.458 0.000 0.751 70 L CB -1.245 40.372 42.059 -0.737 0.000 0.889 70 L HN 0.065 nan 8.230 nan 0.000 0.432 71 F N -0.928 118.862 119.950 -0.267 0.000 2.325 71 F HA -0.114 4.411 4.527 -0.004 0.000 0.299 71 F C 2.855 178.551 175.800 -0.174 0.000 1.090 71 F CA 1.341 59.253 58.000 -0.147 0.000 1.392 71 F CB -0.677 38.294 39.000 -0.048 0.000 1.053 71 F HN 0.182 nan 8.300 nan 0.000 0.521 72 S N -0.032 115.534 115.700 -0.223 0.000 2.382 72 S HA -0.241 4.227 4.470 -0.004 0.000 0.228 72 S C 2.197 176.734 174.600 -0.106 0.000 1.027 72 S CA 1.602 59.654 58.200 -0.246 0.000 0.991 72 S CB -0.172 62.693 63.200 -0.559 0.000 0.823 72 S HN 0.224 nan 8.310 nan 0.000 0.469 73 K N 0.933 121.253 120.400 -0.133 0.000 2.076 73 K HA 0.067 4.385 4.320 -0.004 0.000 0.204 73 K C 1.777 178.355 176.600 -0.038 0.000 1.051 73 K CA 1.650 57.893 56.287 -0.073 0.000 0.949 73 K CB -0.329 32.109 32.500 -0.103 0.000 0.726 73 K HN 0.384 nan 8.250 nan 0.000 0.443 74 V N -2.714 117.145 119.914 -0.091 0.000 3.644 74 V HA 0.366 4.484 4.120 -0.004 0.000 0.267 74 V C 1.802 177.920 176.094 0.039 0.000 1.277 74 V CA 0.742 63.018 62.300 -0.041 0.000 1.096 74 V CB -0.174 31.557 31.823 -0.154 0.000 0.828 74 V HN 0.180 nan 8.190 nan 0.000 0.446 75 G N 1.066 109.896 108.800 0.051 0.000 2.491 75 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.218 75 G HA3 -0.337 3.621 3.960 -0.004 0.000 0.218 75 G C 1.517 176.490 174.900 0.123 0.000 1.180 75 G CA 2.150 47.343 45.100 0.155 0.000 0.774 75 G HN 0.781 nan 8.290 nan 0.000 0.562 76 E N 0.390 120.655 120.200 0.108 0.000 2.038 76 E HA -0.150 4.198 4.350 -0.004 0.000 0.195 76 E C 2.143 178.806 176.600 0.106 0.000 1.000 76 E CA 1.389 57.839 56.400 0.084 0.000 0.803 76 E CB -0.823 28.913 29.700 0.060 0.000 0.750 76 E HN 0.460 nan 8.360 nan 0.000 0.448 77 F N 1.259 121.209 119.950 0.001 0.000 2.154 77 F HA -0.098 4.427 4.527 -0.004 0.000 0.301 77 F C 2.195 177.997 175.800 0.004 0.000 1.087 77 F CA 2.065 60.064 58.000 -0.001 0.000 1.274 77 F CB 0.017 39.014 39.000 -0.004 0.000 1.009 77 F HN 0.334 nan 8.300 nan 0.000 0.485 78 I N -2.759 117.784 120.570 -0.044 0.000 3.883 78 I HA 0.427 4.595 4.170 -0.004 0.000 0.326 78 I C 1.226 177.317 176.117 -0.044 0.000 1.283 78 I CA 0.612 61.847 61.300 -0.109 0.000 1.161 78 I CB -0.532 37.473 38.000 0.009 0.000 1.012 78 I HN 0.198 nan 8.210 nan 0.000 0.421 79 G N 2.693 111.483 108.800 -0.016 0.000 2.212 79 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.255 79 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.255 79 G C 0.139 175.061 174.900 0.037 0.000 1.062 79 G CA 0.295 45.394 45.100 -0.002 0.000 0.815 79 G HN 0.958 nan 8.290 nan 0.000 0.497 80 S N -2.870 112.882 115.700 0.086 0.000 2.385 80 S HA 0.683 5.151 4.470 -0.004 0.000 0.191 80 S C 0.298 174.980 174.600 0.137 0.000 1.196 80 S CA 0.845 59.107 58.200 0.102 0.000 1.178 80 S CB 1.201 64.476 63.200 0.126 0.000 1.258 80 S HN 1.501 nan 8.310 nan 0.000 0.430 81 E N 1.330 121.587 120.200 0.095 0.000 2.502 81 E HA -0.010 4.338 4.350 -0.004 0.000 0.194 81 E C 1.065 177.720 176.600 0.092 0.000 1.062 81 E CA 0.723 57.185 56.400 0.103 0.000 0.867 81 E CB -0.669 29.077 29.700 0.077 0.000 0.888 81 E HN 0.831 nan 8.360 nan 0.000 0.510 82 D N 0.199 120.634 120.400 0.058 0.000 2.182 82 D HA -0.139 4.499 4.640 -0.004 0.000 0.201 82 D C 1.990 178.315 176.300 0.042 0.000 0.986 82 D CA 1.518 55.541 54.000 0.039 0.000 0.847 82 D CB 0.183 40.977 40.800 -0.010 0.000 0.942 82 D HN 0.396 nan 8.370 nan 0.000 0.467 83 V N 0.808 120.718 119.914 -0.007 0.000 2.283 83 V HA -0.215 3.902 4.120 -0.004 0.000 0.243 83 V C 2.762 178.990 176.094 0.224 0.000 1.039 83 V CA 1.192 63.465 62.300 -0.045 0.000 1.016 83 V CB -0.467 31.139 31.823 -0.361 0.000 0.650 83 V HN 0.346 nan 8.190 nan 0.000 0.449 84 C N 0.874 120.328 119.300 0.256 0.000 2.429 84 C HA -0.159 4.299 4.460 -0.004 0.000 0.277 84 C C 2.776 177.924 174.990 0.262 0.000 1.262 84 C CA 1.426 60.642 59.018 0.329 0.000 1.733 84 C CB -1.510 26.344 27.740 0.191 0.000 2.010 84 C HN 0.649 nan 8.230 nan 0.000 0.483 85 N N 0.067 118.869 118.700 0.169 0.000 2.104 85 N HA -0.136 4.601 4.740 -0.004 0.000 0.190 85 N C 1.492 177.042 175.510 0.066 0.000 1.024 85 N CA 1.619 54.734 53.050 0.108 0.000 0.853 85 N CB -0.833 37.708 38.487 0.089 0.000 1.008 85 N HN 0.664 nan 8.380 nan 0.000 0.424 86 F N 0.599 120.513 119.950 -0.060 0.000 2.102 86 F HA -0.106 4.419 4.527 -0.003 0.000 0.298 86 F C 1.919 177.544 175.800 -0.290 0.000 1.105 86 F CA 1.101 58.999 58.000 -0.170 0.000 1.239 86 F CB -0.376 38.515 39.000 -0.183 0.000 0.991 86 F HN -0.137 nan 8.300 nan 0.000 0.474 87 F N 0.067 119.881 119.950 -0.226 0.000 2.046 87 F HA -0.255 4.270 4.527 -0.004 0.000 0.297 87 F C 2.438 177.591 175.800 -1.079 0.000 1.123 87 F CA 1.962 59.502 58.000 -0.766 0.000 1.199 87 F CB -1.305 37.192 39.000 -0.838 0.000 0.972 87 F HN -0.234 nan 8.300 nan 0.000 0.474 88 V N 0.060 119.725 119.914 -0.416 0.000 2.287 88 V HA -0.313 3.805 4.120 -0.004 0.000 0.248 88 V C 1.998 177.991 176.094 -0.169 0.000 1.053 88 V CA 2.269 64.452 62.300 -0.194 0.000 1.027 88 V CB -0.563 31.297 31.823 0.061 0.000 0.646 88 V HN 0.308 nan 8.190 nan 0.000 0.447 89 D N -0.647 119.624 120.400 -0.215 0.000 2.137 89 D HA -0.054 4.583 4.640 -0.004 0.000 0.202 89 D C 2.346 178.453 176.300 -0.322 0.000 0.970 89 D CA 0.895 54.766 54.000 -0.214 0.000 0.837 89 D CB -0.091 40.599 40.800 -0.183 0.000 0.981 89 D HN 0.294 nan 8.370 nan 0.000 0.475 90 R N -0.056 120.097 120.500 -0.578 0.000 2.279 90 R HA 0.179 4.517 4.340 -0.004 0.000 0.195 90 R C 1.920 177.925 176.300 -0.492 0.000 0.905 90 R CA 0.171 55.874 56.100 -0.661 0.000 1.044 90 R CB 0.350 29.873 30.300 -1.295 0.000 1.056 90 R HN 0.108 nan 8.270 nan 0.000 0.535 91 V N -0.333 119.294 119.914 -0.478 0.000 3.212 91 V HA 0.083 4.201 4.120 -0.004 0.000 0.244 91 V C 0.915 177.051 176.094 0.070 0.000 1.151 91 V CA 0.816 62.975 62.300 -0.235 0.000 1.119 91 V CB -0.077 31.590 31.823 -0.259 0.000 0.838 91 V HN -0.017 nan 8.190 nan 0.000 0.470 92 F N 1.016 120.885 119.950 -0.135 0.000 2.664 92 F HA 0.542 5.067 4.527 -0.004 0.000 0.303 92 F C 1.872 177.611 175.800 -0.101 0.000 1.092 92 F CA -0.427 57.499 58.000 -0.124 0.000 1.305 92 F CB -0.545 38.358 39.000 -0.161 0.000 1.054 92 F HN 0.270 nan 8.300 nan 0.000 0.565 93 G N 0.506 109.340 108.800 0.056 0.000 2.168 93 G HA2 -0.084 3.874 3.960 -0.004 0.000 0.257 93 G HA3 -0.084 3.874 3.960 -0.004 0.000 0.257 93 G C 1.320 176.224 174.900 0.008 0.000 0.997 93 G CA 0.419 45.523 45.100 0.007 0.000 0.708 93 G HN 1.206 nan 8.290 nan 0.000 0.520 94 G N -3.188 105.622 108.800 0.017 0.000 2.179 94 G HA2 0.041 3.999 3.960 -0.004 0.000 0.220 94 G HA3 0.041 3.999 3.960 -0.004 0.000 0.220 94 G C 0.268 175.200 174.900 0.054 0.000 0.990 94 G CA 0.337 45.447 45.100 0.016 0.000 0.646 94 G HN 1.583 nan 8.290 nan 0.000 0.517 95 V N 1.400 121.369 119.914 0.091 0.000 2.472 95 V HA 0.496 4.614 4.120 -0.004 0.000 0.290 95 V C 1.101 177.280 176.094 0.143 0.000 1.037 95 V CA -0.753 61.596 62.300 0.082 0.000 0.908 95 V CB 1.687 33.527 31.823 0.028 0.000 0.985 95 V HN 0.298 nan 8.190 nan 0.000 0.454 96 R N 4.673 125.247 120.500 0.122 0.000 3.268 96 R HA 0.278 4.616 4.340 -0.004 0.000 0.217 96 R C -0.505 175.858 176.300 0.105 0.000 1.568 96 R CA -0.254 55.951 56.100 0.176 0.000 1.322 96 R CB -0.348 30.048 30.300 0.160 0.000 1.280 96 R HN 0.622 nan 8.270 nan 0.000 0.667 97 L N 4.330 125.532 121.223 -0.033 0.000 2.490 97 L HA -0.015 4.323 4.340 -0.004 0.000 0.274 97 L C 1.173 178.039 176.870 -0.007 0.000 1.201 97 L CA 0.174 54.885 54.840 -0.214 0.000 0.869 97 L CB 0.646 42.259 42.059 -0.742 0.000 1.123 97 L HN 0.566 nan 8.230 nan 0.000 0.484 98 L N 0.987 122.249 121.223 0.066 0.000 2.717 98 L HA 0.141 4.479 4.340 -0.004 0.000 0.239 98 L C 0.313 177.394 176.870 0.352 0.000 1.086 98 L CA -0.112 54.866 54.840 0.230 0.000 0.897 98 L CB 0.305 42.463 42.059 0.164 0.000 1.214 98 L HN 0.687 nan 8.230 nan 0.000 0.508 99 D N -0.174 120.341 120.400 0.191 0.000 2.175 99 D HA 0.044 4.681 4.640 -0.004 0.000 0.248 99 D C 1.001 177.406 176.300 0.175 0.000 1.047 99 D CA -0.374 53.712 54.000 0.143 0.000 0.883 99 D CB 2.892 43.696 40.800 0.007 0.000 1.180 99 D HN -0.202 nan 8.370 nan 0.000 0.438 100 V N 2.593 122.533 119.914 0.044 0.000 2.407 100 V HA -0.222 3.896 4.120 -0.004 0.000 0.248 100 V C 2.410 178.204 176.094 -0.499 0.000 1.055 100 V CA 2.478 64.711 62.300 -0.111 0.000 1.049 100 V CB -0.674 30.892 31.823 -0.428 0.000 0.662 100 V HN 0.781 nan 8.190 nan 0.000 0.455 101 A N -0.630 121.851 122.820 -0.565 0.000 1.892 101 A HA -0.230 4.088 4.320 -0.004 0.000 0.218 101 A C 2.460 180.000 177.584 -0.072 0.000 1.188 101 A CA 2.715 54.548 52.037 -0.341 0.000 0.631 101 A CB -0.952 18.033 19.000 -0.025 0.000 0.822 101 A HN 0.598 nan 8.150 nan 0.000 0.447 102 S N -0.692 114.949 115.700 -0.098 0.000 2.357 102 S HA -0.086 4.382 4.470 -0.004 0.000 0.221 102 S C 1.918 176.373 174.600 -0.242 0.000 1.031 102 S CA 1.222 59.340 58.200 -0.137 0.000 0.982 102 S CB -0.505 62.584 63.200 -0.186 0.000 0.853 102 S HN 0.328 nan 8.310 nan 0.000 0.458 103 V N 0.986 120.730 119.914 -0.284 0.000 2.287 103 V HA -0.233 3.885 4.120 -0.004 0.000 0.248 103 V C 1.984 178.023 176.094 -0.090 0.000 1.053 103 V CA 2.064 64.131 62.300 -0.388 0.000 1.027 103 V CB -0.786 30.889 31.823 -0.248 0.000 0.646 103 V HN 0.551 nan 8.190 nan 0.000 0.447 104 Y N 1.285 121.548 120.300 -0.062 0.000 2.128 104 Y HA -0.273 4.275 4.550 -0.004 0.000 0.284 104 Y C 2.394 178.359 175.900 0.108 0.000 1.154 104 Y CA 1.833 59.969 58.100 0.061 0.000 1.149 104 Y CB -0.621 37.845 38.460 0.011 0.000 0.976 104 Y HN 0.153 nan 8.280 nan 0.000 0.505 105 A N 0.544 123.419 122.820 0.091 0.000 1.883 105 A HA -0.189 4.129 4.320 -0.004 0.000 0.217 105 A C 2.435 179.983 177.584 -0.060 0.000 1.186 105 A CA 2.274 54.335 52.037 0.041 0.000 0.624 105 A CB -1.617 17.443 19.000 0.100 0.000 0.822 105 A HN 0.644 nan 8.150 nan 0.000 0.444 106 A N -1.112 121.674 122.820 -0.057 0.000 1.902 106 A HA -0.164 4.154 4.320 -0.004 0.000 0.217 106 A C 2.309 179.940 177.584 0.078 0.000 1.181 106 A CA 1.687 53.741 52.037 0.028 0.000 0.623 106 A CB -1.289 17.751 19.000 0.066 0.000 0.818 106 A HN 0.619 nan 8.150 nan 0.000 0.443 107 C N -1.229 118.106 119.300 0.059 0.000 2.425 107 C HA -0.052 4.405 4.460 -0.004 0.000 0.277 107 C C 3.198 178.126 174.990 -0.103 0.000 1.280 107 C CA 1.341 60.393 59.018 0.056 0.000 1.744 107 C CB -1.191 26.602 27.740 0.087 0.000 1.989 107 C HN 0.645 nan 8.230 nan 0.000 0.491 108 S N -0.204 115.324 115.700 -0.287 0.000 2.442 108 S HA -0.165 4.302 4.470 -0.004 0.000 0.236 108 S C 1.702 176.229 174.600 -0.122 0.000 1.007 108 S CA 1.338 59.377 58.200 -0.267 0.000 0.965 108 S CB -0.237 62.779 63.200 -0.308 0.000 0.773 108 S HN 0.740 nan 8.310 nan 0.000 0.504 109 Q N -0.056 119.704 119.800 -0.067 0.000 2.319 109 Q HA 0.288 4.625 4.340 -0.004 0.000 0.202 109 Q C -0.055 175.935 176.000 -0.016 0.000 0.896 109 Q CA -0.124 55.663 55.803 -0.027 0.000 0.942 109 Q CB 0.256 28.991 28.738 -0.004 0.000 1.083 109 Q HN 0.550 nan 8.270 nan 0.000 0.510 110 M N 2.050 121.640 119.600 -0.016 0.000 2.248 110 M HA 0.047 4.525 4.480 -0.004 0.000 0.337 110 M C 0.240 176.532 176.300 -0.013 0.000 1.121 110 M CA -0.238 55.061 55.300 -0.002 0.000 1.155 110 M CB 0.299 32.909 32.600 0.016 0.000 1.514 110 M HN 0.123 nan 8.290 nan 0.000 0.452 111 N N 1.529 120.234 118.700 0.009 0.000 2.447 111 N HA 0.476 5.214 4.740 -0.004 0.000 0.271 111 N C 0.373 175.868 175.510 -0.025 0.000 1.226 111 N CA -0.344 52.711 53.050 0.008 0.000 0.980 111 N CB 0.482 38.999 38.487 0.050 0.000 1.206 111 N HN 0.651 nan 8.380 nan 0.000 0.558 112 A N -0.972 121.786 122.820 -0.104 0.000 1.969 112 A HA -0.150 4.168 4.320 -0.004 0.000 0.218 112 A C 1.632 179.076 177.584 -0.233 0.000 1.169 112 A CA 0.931 52.855 52.037 -0.188 0.000 0.635 112 A CB -1.040 17.798 19.000 -0.269 0.000 0.810 112 A HN 0.767 nan 8.150 nan 0.000 0.445 113 H N -0.228 118.864 119.070 0.037 0.000 2.389 113 H HA -0.090 4.464 4.556 -0.004 0.000 0.299 113 H C 2.084 177.456 175.328 0.073 0.000 1.081 113 H CA 1.672 57.760 56.048 0.067 0.000 1.345 113 H CB -0.301 29.492 29.762 0.052 0.000 1.393 113 H HN 0.677 nan 8.280 nan 0.000 0.520 114 Q N 0.611 120.501 119.800 0.151 0.000 2.084 114 Q HA -0.085 4.253 4.340 -0.004 0.000 0.202 114 Q C 2.468 178.483 176.000 0.024 0.000 0.978 114 Q CA 0.915 56.807 55.803 0.149 0.000 0.844 114 Q CB 0.046 28.880 28.738 0.161 0.000 0.898 114 Q HN 0.377 nan 8.270 nan 0.000 0.426 115 R N -0.363 120.135 120.500 -0.003 0.000 2.075 115 R HA -0.135 4.203 4.340 -0.004 0.000 0.232 115 R C 2.314 178.559 176.300 -0.091 0.000 1.126 115 R CA 1.264 57.337 56.100 -0.045 0.000 0.963 115 R CB -0.487 29.799 30.300 -0.023 0.000 0.858 115 R HN 0.463 nan 8.270 nan 0.000 0.435 116 H N -0.195 118.761 119.070 -0.189 0.000 2.319 116 H HA -0.227 4.327 4.556 -0.004 0.000 0.297 116 H C 2.099 177.268 175.328 -0.266 0.000 1.097 116 H CA 2.171 58.049 56.048 -0.283 0.000 1.285 116 H CB 0.015 29.645 29.762 -0.220 0.000 1.368 116 H HN 0.302 nan 8.280 nan 0.000 0.495 117 H N 0.163 118.976 119.070 -0.427 0.000 2.321 117 H HA -0.112 4.442 4.556 -0.004 0.000 0.300 117 H C 2.399 177.324 175.328 -0.671 0.000 1.087 117 H CA 1.896 57.566 56.048 -0.630 0.000 1.319 117 H CB -0.046 29.267 29.762 -0.749 0.000 1.379 117 H HN 0.252 nan 8.280 nan 0.000 0.501 118 I N 0.095 120.335 120.570 -0.549 0.000 2.163 118 I HA -0.336 3.832 4.170 -0.004 0.000 0.243 118 I C 2.591 178.488 176.117 -0.366 0.000 1.085 118 I CA 1.090 62.092 61.300 -0.497 0.000 1.347 118 I CB -1.410 36.343 38.000 -0.413 0.000 1.044 118 I HN 0.477 nan 8.210 nan 0.000 0.408 119 C N 0.235 119.376 119.300 -0.265 0.000 2.425 119 C HA -0.185 4.273 4.460 -0.004 0.000 0.277 119 C C 3.167 178.106 174.990 -0.086 0.000 1.280 119 C CA 0.469 59.415 59.018 -0.120 0.000 1.744 119 C CB -1.246 26.454 27.740 -0.067 0.000 1.989 119 C HN 0.592 nan 8.230 nan 0.000 0.491 120 C N 0.282 119.432 119.300 -0.249 0.000 2.440 120 C HA -0.068 4.390 4.460 -0.004 0.000 0.278 120 C C 2.625 177.450 174.990 -0.275 0.000 1.295 120 C CA 0.849 59.737 59.018 -0.217 0.000 1.738 120 C CB -1.419 26.062 27.740 -0.431 0.000 1.987 120 C HN 0.605 nan 8.230 nan 0.000 0.492 121 L N 0.092 121.053 121.223 -0.437 0.000 2.093 121 L HA -0.100 4.238 4.340 -0.004 0.000 0.208 121 L C 2.568 179.269 176.870 -0.281 0.000 1.085 121 L CA 1.071 55.677 54.840 -0.391 0.000 0.755 121 L CB -0.599 41.164 42.059 -0.493 0.000 0.904 121 L HN 0.195 nan 8.230 nan 0.000 0.435 122 V N -0.250 119.489 119.914 -0.291 0.000 2.343 122 V HA -0.275 3.843 4.120 -0.004 0.000 0.247 122 V C 2.596 178.738 176.094 0.079 0.000 1.051 122 V CA 1.828 64.018 62.300 -0.183 0.000 1.036 122 V CB -0.527 31.223 31.823 -0.121 0.000 0.654 122 V HN 0.499 nan 8.190 nan 0.000 0.451 123 E N 0.581 120.827 120.200 0.077 0.000 2.049 123 E HA -0.268 4.080 4.350 -0.004 0.000 0.198 123 E C 2.451 179.120 176.600 0.114 0.000 1.007 123 E CA 1.529 58.018 56.400 0.148 0.000 0.809 123 E CB -0.177 29.599 29.700 0.126 0.000 0.749 123 E HN 0.377 nan 8.360 nan 0.000 0.450 124 R N -0.006 120.503 120.500 0.015 0.000 2.081 124 R HA -0.061 4.277 4.340 -0.004 0.000 0.235 124 R C 2.270 178.591 176.300 0.035 0.000 1.131 124 R CA 1.145 57.236 56.100 -0.014 0.000 0.960 124 R CB -0.955 29.297 30.300 -0.080 0.000 0.856 124 R HN 0.248 nan 8.270 nan 0.000 0.436 125 A N 0.515 123.377 122.820 0.070 0.000 2.121 125 A HA -0.090 4.228 4.320 -0.004 0.000 0.218 125 A C 1.599 179.318 177.584 0.225 0.000 1.154 125 A CA 1.754 53.887 52.037 0.160 0.000 0.679 125 A CB -0.308 18.850 19.000 0.264 0.000 0.795 125 A HN 0.464 nan 8.150 nan 0.000 0.458 126 T N -3.429 111.279 114.554 0.257 0.000 3.200 126 T HA 0.158 4.506 4.350 -0.004 0.000 0.284 126 T C 1.241 176.083 174.700 0.237 0.000 1.009 126 T CA 0.664 62.967 62.100 0.338 0.000 0.907 126 T CB -0.390 68.833 68.868 0.591 0.000 1.120 126 T HN 0.473 nan 8.240 nan 0.000 0.534 127 S N 1.786 117.558 115.700 0.120 0.000 2.493 127 S HA -0.127 4.341 4.470 -0.004 0.000 0.243 127 S C 1.910 176.477 174.600 -0.055 0.000 0.991 127 S CA 0.937 59.160 58.200 0.038 0.000 0.957 127 S CB -0.848 62.339 63.200 -0.022 0.000 0.756 127 S HN 0.708 nan 8.310 nan 0.000 0.521 128 S N 0.260 115.906 115.700 -0.090 0.000 2.605 128 S HA 0.205 4.673 4.470 -0.004 0.000 0.217 128 S C 0.767 175.154 174.600 -0.355 0.000 0.958 128 S CA -0.146 57.956 58.200 -0.164 0.000 0.919 128 S CB -0.518 62.614 63.200 -0.114 0.000 0.780 128 S HN 0.608 nan 8.310 nan 0.000 0.507 129 Q N 1.204 120.634 119.800 -0.616 0.000 1.918 129 Q HA -0.315 4.022 4.340 -0.004 0.000 0.390 129 Q C 1.430 176.511 176.000 -1.531 0.000 0.761 129 Q CA 1.956 56.774 55.803 -1.640 0.000 0.885 129 Q CB -2.079 26.008 28.738 -1.084 0.000 3.219 129 Q HN 0.791 nan 8.270 nan 0.000 0.778 130 S N 0.570 115.564 115.700 -1.178 0.000 2.547 130 S HA 0.010 4.478 4.470 -0.004 0.000 0.235 130 S C 1.716 176.164 174.600 -0.253 0.000 0.980 130 S CA 1.248 59.068 58.200 -0.632 0.000 0.941 130 S CB -0.243 62.797 63.200 -0.266 0.000 0.763 130 S HN 0.401 nan 8.310 nan 0.000 0.532 131 L N 0.959 122.031 121.223 -0.251 0.000 2.395 131 L HA 0.157 4.495 4.340 -0.004 0.000 0.218 131 L C 1.244 178.076 176.870 -0.063 0.000 1.130 131 L CA 0.116 54.885 54.840 -0.119 0.000 0.826 131 L CB -0.634 41.356 42.059 -0.114 0.000 0.941 131 L HN 0.355 nan 8.230 nan 0.000 0.451 132 N N 1.741 120.406 118.700 -0.060 0.000 2.458 132 N HA 0.073 4.811 4.740 -0.004 0.000 0.270 132 N C -1.678 173.911 175.510 0.132 0.000 1.102 132 N CA -1.438 51.639 53.050 0.046 0.000 0.967 132 N CB 1.686 40.242 38.487 0.114 0.000 1.078 132 N HN -0.096 nan 8.380 nan 0.000 0.471 133 P HA -0.084 nan 4.420 nan 0.000 0.230 133 P C 1.116 178.530 177.300 0.190 0.000 1.158 133 P CA 0.731 63.944 63.100 0.189 0.000 0.769 133 P CB 0.227 32.109 31.700 0.304 0.000 0.807 134 V N -5.804 114.221 119.914 0.184 0.000 3.647 134 V HA 0.152 4.270 4.120 -0.004 0.000 0.279 134 V C 2.120 178.319 176.094 0.175 0.000 1.314 134 V CA -0.347 62.031 62.300 0.130 0.000 1.125 134 V CB -1.380 30.448 31.823 0.008 0.000 0.907 134 V HN 0.048 nan 8.190 nan 0.000 0.434 135 W N 1.743 123.055 121.300 0.020 0.000 2.301 135 W HA -0.263 4.395 4.660 -0.004 0.000 0.325 135 W C 1.881 178.371 176.519 -0.049 0.000 1.250 135 W CA 2.441 59.779 57.345 -0.012 0.000 1.261 135 W CB -0.139 29.321 29.460 -0.000 0.000 1.157 135 W HN 0.376 nan 8.180 nan 0.000 0.473 136 D N -0.094 120.363 120.400 0.095 0.000 2.097 136 D HA -0.128 4.510 4.640 -0.004 0.000 0.195 136 D C 2.263 178.536 176.300 -0.044 0.000 0.989 136 D CA 1.892 55.881 54.000 -0.018 0.000 0.827 136 D CB -0.897 39.947 40.800 0.074 0.000 0.966 136 D HN 0.165 nan 8.370 nan 0.000 0.456 137 A N 0.826 123.664 122.820 0.030 0.000 1.902 137 A HA -0.152 4.165 4.320 -0.004 0.000 0.217 137 A C 2.168 179.812 177.584 0.099 0.000 1.181 137 A CA 1.094 53.180 52.037 0.081 0.000 0.623 137 A CB -0.707 18.360 19.000 0.110 0.000 0.818 137 A HN 0.251 nan 8.150 nan 0.000 0.443 138 L N -0.287 120.952 121.223 0.027 0.000 2.093 138 L HA -0.041 4.297 4.340 -0.004 0.000 0.208 138 L C 2.272 179.077 176.870 -0.109 0.000 1.085 138 L CA 1.743 56.620 54.840 0.061 0.000 0.755 138 L CB -0.467 41.598 42.059 0.009 0.000 0.904 138 L HN 0.333 nan 8.230 nan 0.000 0.435 139 R N -0.270 119.981 120.500 -0.414 0.000 2.235 139 R HA -0.046 4.292 4.340 -0.004 0.000 0.213 139 R C 0.302 176.508 176.300 -0.156 0.000 1.059 139 R CA 0.445 56.219 56.100 -0.545 0.000 0.997 139 R CB -0.509 29.286 30.300 -0.843 0.000 0.884 139 R HN 0.439 nan 8.270 nan 0.000 0.462 140 D N -0.402 119.977 120.400 -0.034 0.000 2.443 140 D HA 0.068 4.706 4.640 -0.004 0.000 0.239 140 D C 1.057 177.474 176.300 0.195 0.000 1.136 140 D CA 1.531 55.582 54.000 0.086 0.000 0.879 140 D CB 0.586 41.473 40.800 0.146 0.000 1.195 140 D HN 0.259 nan 8.370 nan 0.000 0.443 141 G N 2.772 111.688 108.800 0.194 0.000 2.179 141 G HA2 -0.190 3.767 3.960 -0.004 0.000 0.260 141 G HA3 -0.190 3.767 3.960 -0.004 0.000 0.260 141 G C 0.141 175.229 174.900 0.314 0.000 0.977 141 G CA 0.176 45.457 45.100 0.303 0.000 0.641 141 G HN 0.486 nan 8.290 nan 0.000 0.533 142 I N 0.822 121.506 120.570 0.191 0.000 2.569 142 I HA 0.443 4.611 4.170 -0.004 0.000 0.296 142 I C 0.460 176.719 176.117 0.237 0.000 1.028 142 I CA -1.133 60.303 61.300 0.226 0.000 1.082 142 I CB 1.795 39.960 38.000 0.275 0.000 1.264 142 I HN -0.059 nan 8.210 nan 0.000 0.429 143 I N 5.066 125.804 120.570 0.279 0.000 2.294 143 I HA 0.041 4.209 4.170 -0.004 0.000 0.295 143 I C 0.863 177.255 176.117 0.458 0.000 1.098 143 I CA 0.160 61.713 61.300 0.422 0.000 1.277 143 I CB 0.489 38.819 38.000 0.550 0.000 1.434 143 I HN 0.614 nan 8.210 nan 0.000 0.498 144 S N 3.111 119.041 115.700 0.383 0.000 2.707 144 S HA 0.213 4.680 4.470 -0.004 0.000 0.276 144 S C 1.296 176.086 174.600 0.318 0.000 1.179 144 S CA -0.212 58.203 58.200 0.357 0.000 0.992 144 S CB 1.614 65.014 63.200 0.333 0.000 1.030 144 S HN 0.664 nan 8.310 nan 0.000 0.554 145 S N 0.649 116.480 115.700 0.219 0.000 2.419 145 S HA -0.150 4.318 4.470 -0.004 0.000 0.233 145 S C 1.859 176.613 174.600 0.256 0.000 1.016 145 S CA 1.192 59.497 58.200 0.173 0.000 0.974 145 S CB -1.328 61.889 63.200 0.029 0.000 0.786 145 S HN 1.077 nan 8.310 nan 0.000 0.492 146 S N 1.283 117.127 115.700 0.240 0.000 2.481 146 S HA 0.116 4.583 4.470 -0.004 0.000 0.231 146 S C 1.481 176.240 174.600 0.264 0.000 0.996 146 S CA 0.439 58.781 58.200 0.236 0.000 0.942 146 S CB -0.361 62.950 63.200 0.186 0.000 0.768 146 S HN 0.647 nan 8.310 nan 0.000 0.520 147 K N -0.667 119.921 120.400 0.313 0.000 2.358 147 K HA 0.312 4.630 4.320 -0.004 0.000 0.200 147 K C 0.955 177.869 176.600 0.524 0.000 1.030 147 K CA -0.223 56.291 56.287 0.378 0.000 1.097 147 K CB -0.042 32.658 32.500 0.333 0.000 0.862 147 K HN 0.315 nan 8.250 nan 0.000 0.534 148 F N 2.076 122.222 119.950 0.327 0.000 2.134 148 F HA -0.226 4.298 4.527 -0.004 0.000 0.299 148 F C 2.401 178.358 175.800 0.263 0.000 1.097 148 F CA 1.658 59.840 58.000 0.303 0.000 1.264 148 F CB -0.154 38.975 39.000 0.215 0.000 1.001 148 F HN 0.210 nan 8.300 nan 0.000 0.479 149 H N -1.339 117.789 119.070 0.096 0.000 2.319 149 H HA -0.307 4.247 4.556 -0.004 0.000 0.299 149 H C 2.235 177.396 175.328 -0.278 0.000 1.092 149 H CA 2.333 58.185 56.048 -0.326 0.000 1.302 149 H CB -1.043 28.554 29.762 -0.275 0.000 1.373 149 H HN 0.564 nan 8.280 nan 0.000 0.497 150 W N 1.714 122.875 121.300 -0.231 0.000 2.338 150 W HA -0.185 4.473 4.660 -0.004 0.000 0.304 150 W C 2.643 178.963 176.519 -0.331 0.000 1.212 150 W CA 2.508 59.707 57.345 -0.244 0.000 1.264 150 W CB -0.571 28.860 29.460 -0.048 0.000 1.142 150 W HN 0.250 nan 8.180 nan 0.000 0.512 151 A N -0.280 122.315 122.820 -0.376 0.000 2.015 151 A HA -0.078 4.240 4.320 -0.004 0.000 0.219 151 A C 1.943 179.107 177.584 -0.699 0.000 1.163 151 A CA 2.029 53.711 52.037 -0.592 0.000 0.646 151 A CB -0.834 18.243 19.000 0.127 0.000 0.806 151 A HN 0.251 nan 8.150 nan 0.000 0.448 152 V N -0.829 118.683 119.914 -0.671 0.000 2.492 152 V HA -0.005 4.113 4.120 -0.004 0.000 0.241 152 V C 2.076 177.825 176.094 -0.575 0.000 1.041 152 V CA 1.588 63.552 62.300 -0.561 0.000 1.057 152 V CB -0.214 31.332 31.823 -0.462 0.000 0.711 152 V HN 0.300 nan 8.190 nan 0.000 0.468 153 K N -0.745 119.220 120.400 -0.725 0.000 2.360 153 K HA 0.258 4.576 4.320 -0.004 0.000 0.196 153 K C 1.628 177.899 176.600 -0.550 0.000 1.049 153 K CA 0.406 56.320 56.287 -0.621 0.000 1.049 153 K CB 0.814 32.819 32.500 -0.825 0.000 0.881 153 K HN 0.493 nan 8.250 nan 0.000 0.542 154 Q N -0.233 119.161 119.800 -0.675 0.000 2.618 154 Q HA 0.140 4.478 4.340 -0.004 0.000 0.209 154 Q C -0.281 175.312 176.000 -0.679 0.000 0.797 154 Q CA -0.135 55.354 55.803 -0.523 0.000 0.888 154 Q CB 0.684 29.252 28.738 -0.285 0.000 1.244 154 Q HN 0.080 nan 8.270 nan 0.000 0.626 155 Q N 1.210 120.242 119.800 -1.280 0.000 2.481 155 Q HA -0.200 4.138 4.340 -0.004 0.000 0.258 155 Q C -0.610 175.144 176.000 -0.410 0.000 0.961 155 Q CA 0.734 55.700 55.803 -1.394 0.000 1.121 155 Q CB -1.876 25.963 28.738 -1.499 0.000 1.503 155 Q HN 0.426 nan 8.270 nan 0.000 0.544 156 N N -0.916 117.776 118.700 -0.013 0.000 2.604 156 N HA 0.283 5.020 4.740 -0.004 0.000 0.297 156 N C 0.766 176.535 175.510 0.431 0.000 1.266 156 N CA -0.023 53.141 53.050 0.190 0.000 0.961 156 N CB 0.015 38.573 38.487 0.119 0.000 1.166 156 N HN 0.059 nan 8.380 nan 0.000 0.601 157 T N -4.130 110.571 114.554 0.245 0.000 3.252 157 T HA 0.074 4.422 4.350 -0.004 0.000 0.250 157 T C 0.993 175.756 174.700 0.105 0.000 1.123 157 T CA -0.045 62.168 62.100 0.188 0.000 1.006 157 T CB -0.792 68.140 68.868 0.107 0.000 0.992 157 T HN 0.358 nan 8.240 nan 0.000 0.547 158 S N 1.066 116.840 115.700 0.123 0.000 2.442 158 S HA 0.085 4.553 4.470 -0.004 0.000 0.236 158 S C 0.706 175.163 174.600 -0.238 0.000 1.007 158 S CA 0.704 58.894 58.200 -0.016 0.000 0.965 158 S CB -0.045 63.182 63.200 0.044 0.000 0.773 158 S HN 0.656 nan 8.310 nan 0.000 0.504 159 K N -0.387 119.711 120.400 -0.504 0.000 2.499 159 K HA 0.543 4.861 4.320 -0.004 0.000 0.277 159 K C -1.329 174.896 176.600 -0.625 0.000 1.025 159 K CA -0.798 54.988 56.287 -0.836 0.000 0.900 159 K CB 1.833 33.340 32.500 -1.655 0.000 1.494 159 K HN -0.159 nan 8.250 nan 0.000 0.442 160 K N 0.668 120.765 120.400 -0.505 0.000 2.469 160 K HA 0.402 4.720 4.320 -0.004 0.000 0.254 160 K C 0.450 176.961 176.600 -0.148 0.000 0.939 160 K CA -0.455 55.749 56.287 -0.139 0.000 0.812 160 K CB 1.936 34.412 32.500 -0.041 0.000 1.301 160 K HN 0.429 nan 8.250 nan 0.000 0.433 161 I N 1.004 121.554 120.570 -0.033 0.000 2.339 161 I HA -0.014 4.154 4.170 -0.004 0.000 0.245 161 I C 0.049 175.928 176.117 -0.397 0.000 1.096 161 I CA 1.018 62.148 61.300 -0.284 0.000 1.408 161 I CB 0.225 37.822 38.000 -0.672 0.000 1.092 161 I HN 0.334 nan 8.210 nan 0.000 0.423 162 F N -0.006 119.975 119.950 0.052 0.000 2.469 162 F HA 0.353 4.878 4.527 -0.003 0.000 0.332 162 F C 0.374 176.200 175.800 0.043 0.000 1.103 162 F CA -0.745 57.306 58.000 0.085 0.000 0.979 162 F CB 1.377 40.416 39.000 0.065 0.000 1.137 162 F HN -0.325 nan 8.300 nan 0.000 0.463 163 S N 4.497 120.348 115.700 0.252 0.000 2.457 163 S HA 0.377 4.845 4.470 -0.004 0.000 0.216 163 S C -2.446 172.250 174.600 0.160 0.000 1.392 163 S CA -1.013 57.278 58.200 0.152 0.000 1.102 163 S CB -0.010 63.255 63.200 0.109 0.000 1.114 163 S HN 0.336 nan 8.310 nan 0.000 0.484 181 L N 2.433 123.687 121.223 0.051 0.000 2.156 181 L HA 0.288 4.626 4.340 -0.004 0.000 0.208 181 L C 3.229 180.101 176.870 0.003 0.000 1.095 181 L CA 3.210 58.064 54.840 0.023 0.000 0.770 181 L CB -1.302 40.756 42.059 -0.001 0.000 0.914 181 L HN 0.582 nan 8.230 nan 0.000 0.439 182 R N -0.743 119.744 120.500 -0.022 0.000 2.080 182 R HA -0.208 4.130 4.340 -0.004 0.000 0.236 182 R C 2.282 178.555 176.300 -0.046 0.000 1.137 182 R CA 2.147 58.221 56.100 -0.044 0.000 0.943 182 R CB -2.277 27.976 30.300 -0.079 0.000 0.846 182 R HN 0.647 nan 8.270 nan 0.000 0.431 183 C N 0.286 119.536 119.300 -0.083 0.000 2.429 183 C HA -0.063 4.395 4.460 -0.004 0.000 0.277 183 C C 2.634 177.661 174.990 0.062 0.000 1.262 183 C CA 1.011 59.929 59.018 -0.165 0.000 1.733 183 C CB -0.751 26.744 27.740 -0.409 0.000 2.010 183 C HN 0.735 nan 8.230 nan 0.000 0.483 184 E N 0.489 120.722 120.200 0.056 0.000 2.085 184 E HA -0.210 4.138 4.350 -0.004 0.000 0.194 184 E C 2.098 178.728 176.600 0.050 0.000 0.994 184 E CA 1.004 57.441 56.400 0.061 0.000 0.801 184 E CB -0.212 29.515 29.700 0.045 0.000 0.743 184 E HN 0.608 nan 8.360 nan 0.000 0.453 185 E N 0.378 120.599 120.200 0.034 0.000 2.153 185 E HA -0.125 4.222 4.350 -0.004 0.000 0.194 185 E C 2.265 178.879 176.600 0.023 0.000 0.988 185 E CA 0.495 56.907 56.400 0.020 0.000 0.811 185 E CB -0.143 29.561 29.700 0.006 0.000 0.746 185 E HN 0.121 nan 8.360 nan 0.000 0.466 186 V N 0.850 120.804 119.914 0.068 0.000 2.307 186 V HA -0.212 3.906 4.120 -0.004 0.000 0.245 186 V C 2.542 178.667 176.094 0.051 0.000 1.045 186 V CA 1.279 63.638 62.300 0.099 0.000 1.024 186 V CB -0.454 31.515 31.823 0.245 0.000 0.651 186 V HN 0.068 nan 8.190 nan 0.000 0.449 187 V N -0.222 119.739 119.914 0.079 0.000 2.343 187 V HA -0.293 3.825 4.120 -0.004 0.000 0.247 187 V C 2.432 178.412 176.094 -0.190 0.000 1.051 187 V CA 1.987 64.261 62.300 -0.042 0.000 1.036 187 V CB -0.798 31.021 31.823 -0.006 0.000 0.654 187 V HN 0.543 nan 8.190 nan 0.000 0.451 188 K N -0.009 120.294 120.400 -0.162 0.000 2.044 188 K HA -0.198 4.120 4.320 -0.004 0.000 0.210 188 K C 2.228 178.639 176.600 -0.316 0.000 1.049 188 K CA 2.052 58.167 56.287 -0.286 0.000 0.927 188 K CB -0.614 31.848 32.500 -0.064 0.000 0.713 188 K HN 0.503 nan 8.250 nan 0.000 0.443 189 T N 2.245 116.705 114.554 -0.156 0.000 2.720 189 T HA -0.138 4.210 4.350 -0.004 0.000 0.268 189 T C 1.943 176.538 174.700 -0.175 0.000 1.037 189 T CA 1.170 63.197 62.100 -0.123 0.000 1.144 189 T CB -0.262 68.571 68.868 -0.059 0.000 0.864 189 T HN 0.114 nan 8.240 nan 0.000 0.444 190 L N 0.277 121.379 121.223 -0.203 0.000 2.012 190 L HA -0.084 4.254 4.340 -0.004 0.000 0.210 190 L C 2.538 179.195 176.870 -0.356 0.000 1.073 190 L CA 1.235 55.929 54.840 -0.244 0.000 0.748 190 L CB -0.679 41.241 42.059 -0.231 0.000 0.891 190 L HN 0.249 nan 8.230 nan 0.000 0.431 191 L N -0.557 120.355 121.223 -0.517 0.000 1.994 191 L HA -0.212 4.126 4.340 -0.004 0.000 0.208 191 L C 2.904 179.513 176.870 -0.436 0.000 1.071 191 L CA 1.309 55.731 54.840 -0.697 0.000 0.745 191 L CB -0.830 40.421 42.059 -1.346 0.000 0.892 191 L HN 0.254 nan 8.230 nan 0.000 0.431 192 A N -0.476 122.101 122.820 -0.405 0.000 1.877 192 A HA -0.185 4.133 4.320 -0.004 0.000 0.216 192 A C 2.353 179.939 177.584 0.003 0.000 1.186 192 A CA 2.433 54.475 52.037 0.009 0.000 0.620 192 A CB -0.886 18.164 19.000 0.082 0.000 0.822 192 A HN 0.403 nan 8.150 nan 0.000 0.443 193 T N -0.300 114.208 114.554 -0.076 0.000 2.937 193 T HA 0.139 4.487 4.350 -0.004 0.000 0.260 193 T C 1.655 176.302 174.700 -0.088 0.000 1.051 193 T CA 1.286 63.350 62.100 -0.061 0.000 1.141 193 T CB -0.149 68.680 68.868 -0.064 0.000 0.879 193 T HN 0.330 nan 8.240 nan 0.000 0.459 194 L N -0.699 120.431 121.223 -0.155 0.000 2.470 194 L HA 0.300 4.637 4.340 -0.004 0.000 0.219 194 L C 1.704 178.427 176.870 -0.244 0.000 1.071 194 L CA 0.223 54.954 54.840 -0.182 0.000 0.850 194 L CB -0.032 41.901 42.059 -0.210 0.000 1.040 194 L HN 0.148 nan 8.230 nan 0.000 0.475 195 L N -1.330 119.695 121.223 -0.331 0.000 2.357 195 L HA 0.127 4.465 4.340 -0.004 0.000 0.211 195 L C 0.994 177.531 176.870 -0.555 0.000 1.075 195 L CA 1.045 55.593 54.840 -0.487 0.000 0.830 195 L CB -0.002 41.666 42.059 -0.651 0.000 0.996 195 L HN 0.181 nan 8.230 nan 0.000 0.467 196 H N -0.774 118.265 119.070 -0.051 0.000 2.624 196 H HA 0.290 4.844 4.556 -0.003 0.000 0.233 196 H C -1.709 173.634 175.328 0.024 0.000 1.376 196 H CA -1.086 54.978 56.048 0.027 0.000 1.137 196 H CB 0.535 30.367 29.762 0.117 0.000 1.867 196 H HN 0.128 nan 8.280 nan 0.000 0.547 197 P HA -0.049 nan 4.420 nan 0.000 0.222 197 P C 0.544 177.873 177.300 0.048 0.000 1.153 197 P CA 0.885 64.008 63.100 0.038 0.000 0.798 197 P CB 0.606 32.306 31.700 0.001 0.000 0.796 198 D N -0.220 120.215 120.400 0.059 0.000 2.342 198 D HA 0.129 4.767 4.640 -0.004 0.000 0.221 198 D C 0.346 176.682 176.300 0.060 0.000 1.101 198 D CA 0.311 54.341 54.000 0.050 0.000 0.837 198 D CB 0.330 41.156 40.800 0.043 0.000 0.938 198 D HN 0.372 nan 8.370 nan 0.000 0.508 199 E N -0.669 119.580 120.200 0.081 0.000 2.336 199 E HA 0.289 4.637 4.350 -0.004 0.000 0.267 199 E C -0.378 176.242 176.600 0.032 0.000 0.906 199 E CA -0.794 55.645 56.400 0.065 0.000 0.781 199 E CB 1.813 31.573 29.700 0.100 0.000 1.261 199 E HN -0.180 nan 8.360 nan 0.000 0.436 200 T N 1.533 116.086 114.554 -0.002 0.000 2.779 200 T HA 0.212 4.560 4.350 -0.004 0.000 0.296 200 T C -0.579 174.076 174.700 -0.075 0.000 0.938 200 T CA -0.440 61.639 62.100 -0.033 0.000 1.119 200 T CB -0.165 68.677 68.868 -0.044 0.000 0.891 200 T HN 0.328 nan 8.240 nan 0.000 0.526 201 N N 3.182 121.830 118.700 -0.086 0.000 2.312 201 N HA 0.450 5.188 4.740 -0.004 0.000 0.296 201 N C -1.388 173.998 175.510 -0.206 0.000 1.193 201 N CA -0.534 52.402 53.050 -0.190 0.000 0.773 201 N CB 1.765 40.196 38.487 -0.094 0.000 1.435 201 N HN 0.630 nan 8.380 nan 0.000 0.484 202 C N 0.734 119.843 119.300 -0.319 0.000 2.345 202 C HA 0.733 5.191 4.460 -0.004 0.000 0.323 202 C C 1.412 176.287 174.990 -0.192 0.000 1.276 202 C CA -0.383 58.450 59.018 -0.307 0.000 1.543 202 C CB -0.708 26.717 27.740 -0.526 0.000 2.211 202 C HN 0.690 nan 8.230 nan 0.000 0.493 203 L N 2.997 124.180 121.223 -0.067 0.000 2.463 203 L HA 0.454 4.792 4.340 -0.004 0.000 0.219 203 L C 0.666 177.571 176.870 0.058 0.000 1.088 203 L CA 1.276 56.194 54.840 0.130 0.000 0.849 203 L CB -0.475 41.665 42.059 0.135 0.000 1.012 203 L HN 0.826 nan 8.230 nan 0.000 0.468 204 D N -0.843 119.482 120.400 -0.124 0.000 2.469 204 D HA 0.480 5.118 4.640 -0.004 0.000 0.251 204 D C -1.852 174.298 176.300 -0.251 0.000 1.173 204 D CA -0.129 53.808 54.000 -0.105 0.000 0.882 204 D CB 1.436 42.180 40.800 -0.092 0.000 1.129 204 D HN 0.430 nan 8.370 nan 0.000 0.549 205 Y N 0.383 120.701 120.300 0.029 0.000 2.377 205 Y HA 0.485 5.033 4.550 -0.004 0.000 0.339 205 Y C 1.176 177.154 175.900 0.131 0.000 1.011 205 Y CA -0.503 57.634 58.100 0.061 0.000 1.093 205 Y CB 2.039 40.555 38.460 0.093 0.000 1.201 205 Y HN 0.334 nan 8.280 nan 0.000 0.455 206 G N 1.494 110.488 108.800 0.324 0.000 2.531 206 G HA2 0.186 4.144 3.960 -0.004 0.000 0.253 206 G HA3 0.186 4.144 3.960 -0.004 0.000 0.253 206 G C -1.531 173.738 174.900 0.615 0.000 1.439 206 G CA -0.348 45.024 45.100 0.453 0.000 1.056 206 G HN 0.430 nan 8.290 nan 0.000 0.555 207 F N 0.630 120.850 119.950 0.451 0.000 2.405 207 F HA 0.590 5.115 4.527 -0.004 0.000 0.355 207 F C 0.339 176.226 175.800 0.145 0.000 1.121 207 F CA -0.969 57.160 58.000 0.215 0.000 1.112 207 F CB 1.204 40.151 39.000 -0.088 0.000 1.126 207 F HN 0.035 nan 8.300 nan 0.000 0.481 208 M N 6.518 125.860 119.600 -0.430 0.000 2.080 208 M HA 0.272 4.750 4.480 -0.004 0.000 0.350 208 M C -0.382 175.650 176.300 -0.446 0.000 1.143 208 M CA -0.256 54.858 55.300 -0.309 0.000 1.064 208 M CB 0.885 33.220 32.600 -0.442 0.000 1.429 208 M HN 0.572 nan 8.290 nan 0.000 0.418 209 Q N 0.956 120.630 119.800 -0.211 0.000 2.394 209 Q HA 0.190 4.528 4.340 -0.004 0.000 0.248 209 Q C 0.272 176.320 176.000 0.081 0.000 0.992 209 Q CA -0.165 55.569 55.803 -0.115 0.000 0.888 209 Q CB 1.046 29.802 28.738 0.029 0.000 1.257 209 Q HN 0.597 nan 8.270 nan 0.000 0.462 210 S N 2.558 118.295 115.700 0.061 0.000 2.481 210 S HA 0.084 4.552 4.470 -0.004 0.000 0.282 210 S C -1.584 173.039 174.600 0.038 0.000 1.243 210 S CA -1.371 56.888 58.200 0.097 0.000 1.078 210 S CB 0.450 63.714 63.200 0.106 0.000 0.916 210 S HN 0.438 nan 8.310 nan 0.000 0.495 211 P HA -0.042 nan 4.420 nan 0.000 0.229 211 P C 0.831 178.134 177.300 0.005 0.000 1.160 211 P CA 0.679 63.755 63.100 -0.041 0.000 0.777 211 P CB 0.226 31.851 31.700 -0.125 0.000 0.814 212 Q N 0.278 120.091 119.800 0.022 0.000 2.302 212 Q HA -0.012 4.326 4.340 -0.004 0.000 0.202 212 Q C 1.339 177.424 176.000 0.142 0.000 0.936 212 Q CA 1.277 57.129 55.803 0.082 0.000 0.886 212 Q CB -0.212 28.549 28.738 0.038 0.000 0.986 212 Q HN 0.540 nan 8.270 nan 0.000 0.487 213 N N -2.275 116.468 118.700 0.071 0.000 2.325 213 N HA 0.127 4.865 4.740 -0.004 0.000 0.220 213 N C 1.095 176.556 175.510 -0.080 0.000 1.176 213 N CA 0.723 53.784 53.050 0.018 0.000 0.861 213 N CB 0.097 38.556 38.487 -0.048 0.000 1.230 213 N HN 0.083 nan 8.380 nan 0.000 0.479 214 G N 1.238 109.994 108.800 -0.073 0.000 2.166 214 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.260 214 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.260 214 G C 0.696 175.423 174.900 -0.289 0.000 0.986 214 G CA 1.012 46.046 45.100 -0.110 0.000 0.683 214 G HN 0.741 nan 8.290 nan 0.000 0.527 215 I N -4.403 115.856 120.570 -0.519 0.000 4.187 215 I HA 0.608 4.776 4.170 -0.004 0.000 0.326 215 I C 0.425 176.139 176.117 -0.672 0.000 1.302 215 I CA -0.440 60.286 61.300 -0.957 0.000 1.196 215 I CB 0.256 37.131 38.000 -1.875 0.000 1.095 215 I HN -0.066 nan 8.210 nan 0.000 0.411 216 F N 1.865 121.715 119.950 -0.167 0.000 2.523 216 F HA 0.877 5.402 4.527 -0.003 0.000 0.329 216 F C 0.596 176.340 175.800 -0.095 0.000 1.061 216 F CA -0.763 57.191 58.000 -0.077 0.000 0.967 216 F CB 1.734 40.669 39.000 -0.109 0.000 1.218 216 F HN 0.012 nan 8.300 nan 0.000 0.480 217 G N -0.101 108.772 108.800 0.122 0.000 2.579 217 G HA2 0.590 4.548 3.960 -0.004 0.000 0.292 217 G HA3 0.590 4.548 3.960 -0.004 0.000 0.292 217 G C -2.104 172.643 174.900 -0.255 0.000 1.484 217 G CA -0.632 44.308 45.100 -0.267 0.000 0.813 217 G HN 1.002 nan 8.290 nan 0.000 0.515 218 V N -1.794 117.829 119.914 -0.485 0.000 3.114 218 V HA 0.977 5.094 4.120 -0.004 0.000 0.308 218 V C -0.146 175.897 176.094 -0.085 0.000 1.168 218 V CA -0.319 61.885 62.300 -0.160 0.000 1.015 218 V CB 1.547 33.268 31.823 -0.171 0.000 1.050 218 V HN 1.741 nan 8.190 nan 0.000 0.433 219 S N 2.585 118.430 115.700 0.242 0.000 2.568 219 S HA 0.862 5.330 4.470 -0.004 0.000 0.302 219 S C -0.698 173.989 174.600 0.145 0.000 1.082 219 S CA -0.881 57.507 58.200 0.314 0.000 1.009 219 S CB 1.569 65.171 63.200 0.670 0.000 1.069 219 S HN 0.903 nan 8.310 nan 0.000 0.500 220 L N 1.619 122.878 121.223 0.060 0.000 2.334 220 L HA 0.487 4.824 4.340 -0.004 0.000 0.272 220 L C 0.348 177.289 176.870 0.119 0.000 1.020 220 L CA -0.942 53.867 54.840 -0.051 0.000 0.812 220 L CB 1.124 42.922 42.059 -0.435 0.000 1.264 220 L HN 0.662 nan 8.230 nan 0.000 0.439 221 D N 0.595 121.083 120.400 0.147 0.000 2.149 221 D HA 0.061 4.698 4.640 -0.004 0.000 0.206 221 D C -0.357 176.168 176.300 0.375 0.000 0.967 221 D CA 1.597 55.736 54.000 0.231 0.000 0.848 221 D CB 0.368 41.281 40.800 0.188 0.000 0.998 221 D HN 0.227 nan 8.370 nan 0.000 0.474 222 F N -0.526 119.534 119.950 0.183 0.000 2.665 222 F HA 0.539 5.064 4.527 -0.004 0.000 0.308 222 F C -1.933 174.024 175.800 0.261 0.000 1.112 222 F CA -0.983 57.152 58.000 0.225 0.000 0.972 222 F CB 1.433 40.490 39.000 0.096 0.000 1.295 222 F HN -0.106 nan 8.300 nan 0.000 0.440 223 A N 3.239 125.711 122.820 -0.580 0.000 2.486 223 A HA 0.932 5.250 4.320 -0.004 0.000 0.300 223 A C -1.752 175.393 177.584 -0.732 0.000 1.048 223 A CA -0.251 51.565 52.037 -0.368 0.000 0.696 223 A CB 1.306 20.316 19.000 0.017 0.000 1.278 223 A HN 1.559 nan 8.150 nan 0.000 0.405 224 A N 1.593 124.164 122.820 -0.415 0.000 2.325 224 A HA 0.727 5.045 4.320 -0.004 0.000 0.333 224 A C 0.416 177.891 177.584 -0.181 0.000 1.155 224 A CA -0.368 51.425 52.037 -0.406 0.000 0.814 224 A CB 0.101 18.647 19.000 -0.756 0.000 1.206 224 A HN 1.294 nan 8.150 nan 0.000 0.482 225 N N -0.712 117.912 118.700 -0.127 0.000 2.783 225 N HA -0.131 4.606 4.740 -0.004 0.000 0.247 225 N C -0.843 174.644 175.510 -0.039 0.000 1.089 225 N CA 0.883 53.902 53.050 -0.052 0.000 0.690 225 N CB -1.141 37.339 38.487 -0.011 0.000 0.991 225 N HN 0.449 nan 8.380 nan 0.000 0.552 226 V N 0.412 120.276 119.914 -0.084 0.000 2.709 226 V HA 0.546 4.664 4.120 -0.004 0.000 0.308 226 V C 0.066 176.059 176.094 -0.167 0.000 1.062 226 V CA -0.647 61.581 62.300 -0.120 0.000 0.901 226 V CB 2.441 34.197 31.823 -0.110 0.000 1.003 226 V HN 0.215 nan 8.190 nan 0.000 0.425 227 K N 1.127 121.416 120.400 -0.185 0.000 2.509 227 K HA 0.737 5.055 4.320 -0.004 0.000 0.266 227 K C -0.933 175.559 176.600 -0.179 0.000 0.987 227 K CA -0.827 55.364 56.287 -0.160 0.000 0.868 227 K CB 1.923 34.362 32.500 -0.101 0.000 1.421 227 K HN 0.396 nan 8.250 nan 0.000 0.444 228 T N 1.952 116.416 114.554 -0.151 0.000 2.869 228 T HA 0.113 4.461 4.350 -0.004 0.000 0.295 228 T C -0.401 174.244 174.700 -0.093 0.000 0.987 228 T CA -0.272 61.749 62.100 -0.132 0.000 1.109 228 T CB 0.614 69.409 68.868 -0.122 0.000 0.932 228 T HN 0.711 nan 8.240 nan 0.000 0.518 229 D N 0.857 121.210 120.400 -0.079 0.000 2.511 229 D HA 0.174 4.812 4.640 -0.004 0.000 0.276 229 D C 1.694 177.967 176.300 -0.044 0.000 1.220 229 D CA -0.322 53.647 54.000 -0.052 0.000 1.077 229 D CB -0.507 40.272 40.800 -0.036 0.000 1.126 229 D HN 0.464 nan 8.370 nan 0.000 0.583 230 T N -3.782 110.754 114.554 -0.029 0.000 2.624 230 T HA 0.004 4.352 4.350 -0.004 0.000 0.268 230 T C 0.903 175.588 174.700 -0.025 0.000 1.041 230 T CA 2.096 64.182 62.100 -0.024 0.000 1.159 230 T CB -1.061 67.797 68.868 -0.016 0.000 0.863 230 T HN 0.914 nan 8.240 nan 0.000 0.434 231 E N -0.096 120.091 120.200 -0.021 0.000 2.378 231 E HA 0.561 4.908 4.350 -0.004 0.000 0.282 231 E C -0.040 176.549 176.600 -0.019 0.000 0.910 231 E CA -0.422 55.968 56.400 -0.017 0.000 0.816 231 E CB 0.970 30.670 29.700 0.000 0.000 1.359 231 E HN 0.669 nan 8.360 nan 0.000 0.397 232 G N 0.122 108.883 108.800 -0.065 0.000 4.658 232 G HA2 0.533 4.491 3.960 -0.004 0.000 0.279 232 G HA3 0.533 4.491 3.960 -0.004 0.000 0.279 232 G C 0.635 175.469 174.900 -0.109 0.000 0.997 232 G CA 0.872 45.927 45.100 -0.075 0.000 0.765 232 G HN 0.886 nan 8.290 nan 0.000 0.442 233 R N -0.019 120.404 120.500 -0.129 0.000 2.549 233 R HA 0.856 5.194 4.340 -0.004 0.000 0.259 233 R C 0.012 176.230 176.300 -0.138 0.000 1.095 233 R CA -0.614 55.391 56.100 -0.158 0.000 1.148 233 R CB 0.071 30.240 30.300 -0.219 0.000 1.181 233 R HN 0.213 nan 8.270 nan 0.000 0.571 234 L N 1.059 122.193 121.223 -0.148 0.000 2.426 234 L HA 0.243 4.581 4.340 -0.004 0.000 0.271 234 L C 0.564 177.327 176.870 -0.180 0.000 1.169 234 L CA 0.221 54.928 54.840 -0.222 0.000 0.836 234 L CB 1.155 43.016 42.059 -0.331 0.000 1.112 234 L HN 0.694 nan 8.230 nan 0.000 0.465 235 Q N 2.749 122.411 119.800 -0.229 0.000 2.339 235 Q HA 0.358 4.696 4.340 -0.004 0.000 0.268 235 Q C -1.458 174.436 176.000 -0.176 0.000 1.027 235 Q CA -0.558 55.180 55.803 -0.109 0.000 0.759 235 Q CB 1.557 30.266 28.738 -0.048 0.000 1.244 235 Q HN 0.346 nan 8.270 nan 0.000 0.464 236 F N 1.736 121.723 119.950 0.063 0.000 2.444 236 F HA 0.089 4.614 4.527 -0.004 0.000 0.360 236 F C 0.802 176.613 175.800 0.019 0.000 1.106 236 F CA -0.584 57.436 58.000 0.033 0.000 1.170 236 F CB 0.480 39.499 39.000 0.031 0.000 1.113 236 F HN 0.440 nan 8.300 nan 0.000 0.521 237 D N 6.062 126.555 120.400 0.156 0.000 2.455 237 D HA 0.038 4.676 4.640 -0.004 0.000 0.241 237 D C -1.316 175.040 176.300 0.094 0.000 1.138 237 D CA -1.389 52.668 54.000 0.094 0.000 0.877 237 D CB 1.012 41.844 40.800 0.053 0.000 1.187 237 D HN 0.187 nan 8.370 nan 0.000 0.451 238 P HA -0.152 nan 4.420 nan 0.000 0.222 238 P C -0.156 177.154 177.300 0.017 0.000 1.142 238 P CA 1.009 64.133 63.100 0.041 0.000 0.788 238 P CB 0.241 31.962 31.700 0.035 0.000 0.767 239 N N -0.512 118.200 118.700 0.020 0.000 2.401 239 N HA 0.075 4.812 4.740 -0.004 0.000 0.264 239 N C 0.437 175.947 175.510 0.001 0.000 1.238 239 N CA -0.196 52.857 53.050 0.006 0.000 0.889 239 N CB -0.189 38.312 38.487 0.024 0.000 1.196 239 N HN 0.276 nan 8.380 nan 0.000 0.511 240 C N 0.233 119.531 119.300 -0.003 0.000 2.705 240 C HA 0.412 4.870 4.460 -0.004 0.000 0.382 240 C C 0.500 175.451 174.990 -0.064 0.000 1.322 240 C CA -0.920 58.097 59.018 -0.001 0.000 2.290 240 C CB 0.229 28.016 27.740 0.079 0.000 2.650 240 C HN 0.173 nan 8.230 nan 0.000 0.695 241 K N 1.346 121.731 120.400 -0.026 0.000 2.358 241 K HA 0.634 4.952 4.320 -0.004 0.000 0.260 241 K C -1.295 175.314 176.600 0.016 0.000 0.956 241 K CA -0.375 55.916 56.287 0.006 0.000 0.834 241 K CB 1.951 34.566 32.500 0.191 0.000 1.102 241 K HN 0.587 nan 8.250 nan 0.000 0.431 242 V N 4.180 124.010 119.914 -0.140 0.000 2.435 242 V HA 0.364 4.481 4.120 -0.004 0.000 0.290 242 V C -1.016 175.145 176.094 0.111 0.000 1.030 242 V CA -0.775 61.538 62.300 0.022 0.000 0.881 242 V CB 0.607 32.420 31.823 -0.016 0.000 0.983 242 V HN 0.604 nan 8.190 nan 0.000 0.445 243 Y N 2.052 122.507 120.300 0.259 0.000 2.350 243 Y HA 0.560 5.108 4.550 -0.004 0.000 0.338 243 Y C 0.124 176.134 175.900 0.184 0.000 0.961 243 Y CA -0.841 57.430 58.100 0.286 0.000 1.100 243 Y CB 1.881 40.539 38.460 0.331 0.000 1.179 243 Y HN 0.615 nan 8.280 nan 0.000 0.454 244 E N 3.692 124.040 120.200 0.246 0.000 2.167 244 E HA 0.415 4.763 4.350 -0.004 0.000 0.284 244 E C -1.338 175.305 176.600 0.072 0.000 1.016 244 E CA -0.181 56.285 56.400 0.109 0.000 0.817 244 E CB 0.565 30.272 29.700 0.011 0.000 1.080 244 E HN 0.566 nan 8.360 nan 0.000 0.397 245 I N 5.078 125.674 120.570 0.043 0.000 2.353 245 I HA 0.318 4.486 4.170 -0.004 0.000 0.293 245 I C 0.133 176.199 176.117 -0.085 0.000 0.992 245 I CA -0.691 60.615 61.300 0.010 0.000 1.268 245 I CB 0.907 38.927 38.000 0.033 0.000 1.387 245 I HN 0.236 nan 8.210 nan 0.000 0.478 246 K N 5.088 125.424 120.400 -0.107 0.000 2.375 246 K HA 0.597 4.915 4.320 -0.004 0.000 0.249 246 K C -1.477 175.055 176.600 -0.113 0.000 0.942 246 K CA -0.562 55.633 56.287 -0.155 0.000 0.806 246 K CB 2.287 34.646 32.500 -0.235 0.000 1.227 246 K HN 0.515 nan 8.250 nan 0.000 0.430 247 C N 1.532 120.707 119.300 -0.208 0.000 2.456 247 C HA 0.489 4.947 4.460 -0.004 0.000 0.325 247 C C 0.193 174.873 174.990 -0.517 0.000 1.217 247 C CA -1.029 57.776 59.018 -0.355 0.000 1.687 247 C CB 0.850 28.278 27.740 -0.521 0.000 2.270 247 C HN 0.511 nan 8.230 nan 0.000 0.499 248 R N 2.355 122.608 120.500 -0.411 0.000 2.755 248 R HA 0.200 4.538 4.340 -0.004 0.000 0.268 248 R C -0.204 176.139 176.300 0.070 0.000 1.295 248 R CA -0.262 55.744 56.100 -0.157 0.000 1.379 248 R CB -0.073 30.114 30.300 -0.188 0.000 1.170 248 R HN 0.698 nan 8.270 nan 0.000 0.584 249 F N 1.034 121.104 119.950 0.200 0.000 2.502 249 F HA -0.009 4.516 4.527 -0.004 0.000 0.298 249 F C 1.894 177.794 175.800 0.166 0.000 1.111 249 F CA 0.711 58.812 58.000 0.168 0.000 1.445 249 F CB -0.127 38.927 39.000 0.089 0.000 1.081 249 F HN 0.164 nan 8.300 nan 0.000 0.558 250 K N -1.028 119.545 120.400 0.289 0.000 2.360 250 K HA -0.161 4.157 4.320 -0.004 0.000 0.201 250 K C 0.894 177.508 176.600 0.025 0.000 1.046 250 K CA 1.151 57.495 56.287 0.095 0.000 0.945 250 K CB -0.263 32.199 32.500 -0.064 0.000 0.750 250 K HN 0.308 nan 8.250 nan 0.000 0.464 251 Y N 0.444 120.924 120.300 0.300 0.000 2.458 251 Y HA 0.079 4.627 4.550 -0.004 0.000 0.256 251 Y C 0.414 176.591 175.900 0.462 0.000 1.159 251 Y CA -0.131 58.178 58.100 0.348 0.000 1.261 251 Y CB 0.498 39.251 38.460 0.488 0.000 1.119 251 Y HN -0.205 nan 8.280 nan 0.000 0.524 252 T N 3.692 118.539 114.554 0.488 0.000 2.867 252 T HA 0.180 4.528 4.350 -0.004 0.000 0.297 252 T C -0.439 174.442 174.700 0.302 0.000 0.989 252 T CA 0.243 62.551 62.100 0.347 0.000 1.159 252 T CB -0.484 68.543 68.868 0.266 0.000 0.928 252 T HN 0.217 nan 8.240 nan 0.000 0.538 253 F N 0.633 120.687 119.950 0.173 0.000 2.611 253 F HA 0.898 5.423 4.527 -0.003 0.000 0.324 253 F C -0.397 175.409 175.800 0.010 0.000 1.061 253 F CA -1.862 56.201 58.000 0.106 0.000 0.954 253 F CB 1.060 40.156 39.000 0.161 0.000 1.301 253 F HN 0.557 nan 8.300 nan 0.000 0.482 254 A N 1.049 123.966 122.820 0.161 0.000 2.337 254 A HA 0.574 4.892 4.320 -0.004 0.000 0.331 254 A C -0.516 177.036 177.584 -0.054 0.000 1.137 254 A CA -1.183 50.841 52.037 -0.022 0.000 0.807 254 A CB 1.015 20.004 19.000 -0.019 0.000 1.250 254 A HN 0.825 nan 8.150 nan 0.000 0.468 255 K N 2.095 122.297 120.400 -0.329 0.000 3.000 255 K HA 0.144 4.462 4.320 -0.004 0.000 0.265 255 K C -0.305 176.023 176.600 -0.453 0.000 1.260 255 K CA 0.282 55.998 56.287 -0.953 0.000 1.209 255 K CB -0.486 31.587 32.500 -0.712 0.000 1.484 255 K HN 0.573 nan 8.250 nan 0.000 0.283 256 M N 0.086 119.592 119.600 -0.157 0.000 2.409 256 M HA 0.126 4.604 4.480 -0.004 0.000 0.329 256 M C 1.454 177.872 176.300 0.196 0.000 1.180 256 M CA -0.222 55.110 55.300 0.053 0.000 1.053 256 M CB 1.235 33.879 32.600 0.074 0.000 1.586 256 M HN 0.222 nan 8.290 nan 0.000 0.461 257 E N 1.687 121.982 120.200 0.159 0.000 2.086 257 E HA -0.229 4.119 4.350 -0.004 0.000 0.200 257 E C 1.586 178.275 176.600 0.147 0.000 1.012 257 E CA 2.545 59.037 56.400 0.155 0.000 0.812 257 E CB 0.147 29.905 29.700 0.096 0.000 0.743 257 E HN 0.936 nan 8.360 nan 0.000 0.453 258 C N 1.677 121.052 119.300 0.124 0.000 2.693 258 C HA 0.202 4.660 4.460 -0.004 0.000 0.286 258 C C 0.659 175.721 174.990 0.121 0.000 1.277 258 C CA -0.513 58.567 59.018 0.103 0.000 1.705 258 C CB -0.483 27.302 27.740 0.076 0.000 1.879 258 C HN 0.143 nan 8.230 nan 0.000 0.607 259 D N 1.228 121.734 120.400 0.176 0.000 2.339 259 D HA 0.179 4.817 4.640 -0.004 0.000 0.241 259 D C -1.290 175.114 176.300 0.174 0.000 1.183 259 D CA -1.494 52.620 54.000 0.191 0.000 0.859 259 D CB 1.614 42.562 40.800 0.247 0.000 1.067 259 D HN 0.255 nan 8.370 nan 0.000 0.484 260 P HA -0.051 nan 4.420 nan 0.000 0.222 260 P C 1.812 179.156 177.300 0.073 0.000 1.153 260 P CA 0.508 63.657 63.100 0.081 0.000 0.798 260 P CB 0.598 32.338 31.700 0.067 0.000 0.796 261 I N -1.478 119.148 120.570 0.094 0.000 2.252 261 I HA -0.253 3.914 4.170 -0.004 0.000 0.245 261 I C 2.737 178.815 176.117 -0.065 0.000 1.102 261 I CA 1.360 62.701 61.300 0.068 0.000 1.385 261 I CB -0.975 37.127 38.000 0.171 0.000 1.064 261 I HN -0.123 nan 8.210 nan 0.000 0.414 262 Y N 2.214 122.355 120.300 -0.265 0.000 2.165 262 Y HA -0.281 4.267 4.550 -0.003 0.000 0.286 262 Y C 2.531 178.367 175.900 -0.106 0.000 1.155 262 Y CA 1.061 58.936 58.100 -0.374 0.000 1.164 262 Y CB -0.734 37.702 38.460 -0.040 0.000 0.978 262 Y HN 0.122 nan 8.280 nan 0.000 0.513 263 A N 0.598 123.340 122.820 -0.131 0.000 1.873 263 A HA -0.191 4.126 4.320 -0.004 0.000 0.218 263 A C 2.532 180.038 177.584 -0.130 0.000 1.193 263 A CA 2.641 54.568 52.037 -0.182 0.000 0.629 263 A CB -1.596 17.364 19.000 -0.066 0.000 0.826 263 A HN 0.609 nan 8.150 nan 0.000 0.447 264 A N -1.753 121.054 122.820 -0.022 0.000 1.933 264 A HA -0.085 4.232 4.320 -0.004 0.000 0.218 264 A C 2.146 179.758 177.584 0.045 0.000 1.175 264 A CA 1.702 53.767 52.037 0.047 0.000 0.628 264 A CB -0.832 18.257 19.000 0.148 0.000 0.814 264 A HN 0.813 nan 8.150 nan 0.000 0.444 265 Y N 0.557 120.803 120.300 -0.090 0.000 2.128 265 Y HA -0.279 4.270 4.550 -0.003 0.000 0.284 265 Y C 2.462 178.270 175.900 -0.152 0.000 1.154 265 Y CA 2.329 60.305 58.100 -0.208 0.000 1.149 265 Y CB -0.556 37.651 38.460 -0.421 0.000 0.976 265 Y HN 0.433 nan 8.280 nan 0.000 0.505 266 Q N -0.283 119.335 119.800 -0.305 0.000 2.096 266 Q HA -0.325 4.013 4.340 -0.004 0.000 0.208 266 Q C 2.619 178.465 176.000 -0.257 0.000 0.993 266 Q CA 2.735 58.338 55.803 -0.332 0.000 0.862 266 Q CB -0.335 28.192 28.738 -0.351 0.000 0.915 266 Q HN 0.641 nan 8.270 nan 0.000 0.416 267 R N 0.688 121.062 120.500 -0.210 0.000 2.073 267 R HA -0.128 4.210 4.340 -0.004 0.000 0.234 267 R C 2.037 178.218 176.300 -0.198 0.000 1.134 267 R CA 1.603 57.602 56.100 -0.168 0.000 0.952 267 R CB -1.544 28.680 30.300 -0.127 0.000 0.850 267 R HN 0.307 nan 8.270 nan 0.000 0.433 268 L N -0.710 120.372 121.223 -0.236 0.000 2.042 268 L HA -0.097 4.241 4.340 -0.004 0.000 0.210 268 L C 2.388 179.089 176.870 -0.282 0.000 1.076 268 L CA 2.159 56.839 54.840 -0.267 0.000 0.749 268 L CB -0.661 41.209 42.059 -0.315 0.000 0.893 268 L HN 0.548 nan 8.230 nan 0.000 0.432 269 Y N 0.570 120.560 120.300 -0.517 0.000 2.200 269 Y HA -0.177 4.371 4.550 -0.003 0.000 0.290 269 Y C 2.560 178.300 175.900 -0.266 0.000 1.137 269 Y CA 2.599 60.428 58.100 -0.453 0.000 1.163 269 Y CB -0.458 37.602 38.460 -0.667 0.000 0.988 269 Y HN 0.364 nan 8.280 nan 0.000 0.518 270 E N 0.159 120.267 120.200 -0.152 0.000 2.158 270 E HA 0.357 4.705 4.350 -0.004 0.000 0.191 270 E C 1.089 177.572 176.600 -0.195 0.000 0.982 270 E CA 0.870 57.179 56.400 -0.152 0.000 0.823 270 E CB -0.549 29.102 29.700 -0.081 0.000 0.766 270 E HN 0.500 nan 8.360 nan 0.000 0.468 271 A N 1.208 123.901 122.820 -0.213 0.000 3.216 271 A HA 0.575 4.893 4.320 -0.004 0.000 0.321 271 A C -2.854 174.555 177.584 -0.292 0.000 1.042 271 A CA -1.198 50.705 52.037 -0.223 0.000 0.838 271 A CB 0.496 19.384 19.000 -0.187 0.000 1.136 271 A HN 0.105 nan 8.150 nan 0.000 0.483 272 P HA 0.439 nan 4.420 nan 0.000 0.266 272 P C 0.553 177.343 177.300 -0.850 0.000 1.215 272 P CA 0.793 63.630 63.100 -0.438 0.000 0.763 272 P CB 1.211 32.766 31.700 -0.241 0.000 0.806 273 G N 2.158 110.255 108.800 -1.171 0.000 2.342 273 G HA2 0.104 4.061 3.960 -0.004 0.000 0.297 273 G HA3 0.104 4.061 3.960 -0.004 0.000 0.297 273 G C 0.140 174.627 174.900 -0.688 0.000 1.313 273 G CA -0.696 43.636 45.100 -1.280 0.000 0.830 273 G HN 0.200 nan 8.290 nan 0.000 0.506 274 K N -0.721 119.490 120.400 -0.316 0.000 2.148 274 K HA -0.020 4.298 4.320 -0.004 0.000 0.204 274 K C 2.410 178.888 176.600 -0.203 0.000 1.050 274 K CA 1.185 57.458 56.287 -0.024 0.000 0.942 274 K CB -0.051 32.474 32.500 0.042 0.000 0.724 274 K HN 0.251 nan 8.250 nan 0.000 0.446 275 L N 0.978 122.055 121.223 -0.244 0.000 2.044 275 L HA -0.044 4.294 4.340 -0.004 0.000 0.205 275 L C 2.283 179.052 176.870 -0.168 0.000 1.075 275 L CA 1.505 56.202 54.840 -0.239 0.000 0.747 275 L CB -0.500 41.440 42.059 -0.198 0.000 0.903 275 L HN 0.080 nan 8.230 nan 0.000 0.435 276 A N -0.582 122.139 122.820 -0.165 0.000 1.940 276 A HA -0.225 4.093 4.320 -0.004 0.000 0.219 276 A C 2.227 179.773 177.584 -0.062 0.000 1.176 276 A CA 2.030 53.992 52.037 -0.126 0.000 0.631 276 A CB -1.002 17.888 19.000 -0.182 0.000 0.814 276 A HN 0.481 nan 8.150 nan 0.000 0.446 277 L N -0.184 121.021 121.223 -0.029 0.000 2.056 277 L HA -0.095 4.243 4.340 -0.004 0.000 0.207 277 L C 2.272 179.245 176.870 0.172 0.000 1.078 277 L CA 2.506 57.393 54.840 0.079 0.000 0.749 277 L CB -0.533 41.706 42.059 0.301 0.000 0.901 277 L HN 0.457 nan 8.230 nan 0.000 0.433 278 K N -0.211 120.240 120.400 0.085 0.000 2.026 278 K HA -0.207 4.111 4.320 -0.004 0.000 0.208 278 K C 1.948 178.550 176.600 0.004 0.000 1.048 278 K CA 1.976 58.272 56.287 0.014 0.000 0.929 278 K CB -0.533 31.755 32.500 -0.354 0.000 0.713 278 K HN 0.579 nan 8.250 nan 0.000 0.439 279 D N 0.298 120.720 120.400 0.035 0.000 2.144 279 D HA -0.199 4.439 4.640 -0.004 0.000 0.199 279 D C 1.676 178.051 176.300 0.125 0.000 0.984 279 D CA 1.255 55.308 54.000 0.089 0.000 0.834 279 D CB -0.625 40.201 40.800 0.044 0.000 0.955 279 D HN 0.335 nan 8.370 nan 0.000 0.465 280 F N 0.141 120.053 119.950 -0.063 0.000 2.113 280 F HA 0.034 4.559 4.527 -0.004 0.000 0.297 280 F C 1.985 177.783 175.800 -0.003 0.000 1.103 280 F CA 1.263 59.202 58.000 -0.102 0.000 1.248 280 F CB -0.317 38.508 39.000 -0.292 0.000 0.999 280 F HN 0.127 nan 8.300 nan 0.000 0.475 281 F N -0.400 119.493 119.950 -0.094 0.000 2.126 281 F HA -0.224 4.300 4.527 -0.004 0.000 0.299 281 F C 1.563 177.428 175.800 0.110 0.000 1.096 281 F CA 1.447 59.363 58.000 -0.140 0.000 1.255 281 F CB -1.263 37.585 39.000 -0.254 0.000 0.997 281 F HN -0.020 nan 8.300 nan 0.000 0.479 282 Y N -0.413 120.082 120.300 0.325 0.000 2.676 282 Y HA 0.166 4.713 4.550 -0.004 0.000 0.331 282 Y C 1.875 177.845 175.900 0.117 0.000 1.128 282 Y CA -0.515 57.708 58.100 0.204 0.000 1.360 282 Y CB -1.394 37.168 38.460 0.171 0.000 1.176 282 Y HN 0.024 nan 8.280 nan 0.000 0.518 283 S N -0.603 115.219 115.700 0.203 0.000 2.575 283 S HA 0.226 4.694 4.470 -0.004 0.000 0.215 283 S C 0.447 175.082 174.600 0.058 0.000 0.966 283 S CA -0.289 57.973 58.200 0.104 0.000 0.911 283 S CB -0.768 62.462 63.200 0.049 0.000 0.780 283 S HN 0.396 nan 8.310 nan 0.000 0.514 284 I N -1.674 118.927 120.570 0.051 0.000 2.957 284 I HA 0.637 4.805 4.170 -0.004 0.000 0.310 284 I C 1.089 177.221 176.117 0.024 0.000 1.063 284 I CA -0.798 60.482 61.300 -0.034 0.000 1.033 284 I CB 1.771 39.620 38.000 -0.252 0.000 1.230 284 I HN 0.002 nan 8.210 nan 0.000 0.447 285 S N 0.991 116.693 115.700 0.003 0.000 2.461 285 S HA 0.153 4.621 4.470 -0.004 0.000 0.228 285 S C 0.722 175.339 174.600 0.028 0.000 1.005 285 S CA 0.492 58.704 58.200 0.020 0.000 0.942 285 S CB -0.214 62.994 63.200 0.013 0.000 0.776 285 S HN 0.623 nan 8.310 nan 0.000 0.514 286 K N 2.805 123.216 120.400 0.019 0.000 2.533 286 K HA 0.446 4.764 4.320 -0.004 0.000 0.207 286 K C -3.090 173.560 176.600 0.082 0.000 1.052 286 K CA -2.148 54.165 56.287 0.043 0.000 1.030 286 K CB 1.176 33.696 32.500 0.033 0.000 1.522 286 K HN 0.262 nan 8.250 nan 0.000 0.543 287 P HA 0.050 nan 4.420 nan 0.000 0.269 287 P C 0.422 177.865 177.300 0.238 0.000 1.209 287 P CA -0.004 63.290 63.100 0.324 0.000 0.776 287 P CB 0.878 32.883 31.700 0.510 0.000 0.876 288 A N 2.191 125.189 122.820 0.298 0.000 2.208 288 A HA 0.146 4.464 4.320 -0.004 0.000 0.209 288 A C 0.580 177.995 177.584 -0.282 0.000 1.161 288 A CA 0.703 52.762 52.037 0.038 0.000 0.782 288 A CB -0.255 18.856 19.000 0.186 0.000 0.816 288 A HN 0.402 nan 8.150 nan 0.000 0.477 289 V N 0.389 120.131 119.914 -0.287 0.000 2.555 289 V HA 0.400 4.518 4.120 -0.004 0.000 0.302 289 V C -0.357 175.710 176.094 -0.044 0.000 1.038 289 V CA -0.763 61.312 62.300 -0.376 0.000 0.887 289 V CB 1.815 33.210 31.823 -0.714 0.000 0.991 289 V HN 0.476 nan 8.190 nan 0.000 0.434 290 E N 2.952 123.101 120.200 -0.085 0.000 2.210 290 E HA 0.354 4.702 4.350 -0.004 0.000 0.266 290 E C -1.821 174.792 176.600 0.022 0.000 0.883 290 E CA -0.711 55.699 56.400 0.016 0.000 0.761 290 E CB 1.891 31.576 29.700 -0.025 0.000 1.156 290 E HN 0.659 nan 8.360 nan 0.000 0.412 291 Y N 4.310 124.628 120.300 0.031 0.000 2.359 291 Y HA 0.348 4.896 4.550 -0.003 0.000 0.334 291 Y C -1.246 174.663 175.900 0.015 0.000 1.058 291 Y CA -0.160 57.963 58.100 0.039 0.000 1.244 291 Y CB 0.801 39.338 38.460 0.129 0.000 1.187 291 Y HN 0.202 nan 8.280 nan 0.000 0.510 292 V N 7.226 126.683 119.914 -0.761 0.000 2.407 292 V HA 0.534 4.652 4.120 -0.004 0.000 0.291 292 V C 0.597 176.254 176.094 -0.728 0.000 1.018 292 V CA -0.563 61.398 62.300 -0.566 0.000 0.842 292 V CB 1.043 32.744 31.823 -0.204 0.000 0.996 292 V HN 1.065 nan 8.190 nan 0.000 0.426 293 G N 2.807 111.251 108.800 -0.593 0.000 2.599 293 G HA2 0.477 4.435 3.960 -0.004 0.000 0.264 293 G HA3 0.477 4.435 3.960 -0.004 0.000 0.264 293 G C -0.458 174.401 174.900 -0.068 0.000 1.200 293 G CA -0.654 44.292 45.100 -0.257 0.000 0.896 293 G HN 0.632 nan 8.290 nan 0.000 0.536 294 L N 0.640 121.865 121.223 0.004 0.000 2.525 294 L HA 0.381 4.718 4.340 -0.004 0.000 0.278 294 L C 1.615 178.469 176.870 -0.026 0.000 1.218 294 L CA 1.840 56.671 54.840 -0.016 0.000 0.878 294 L CB 0.465 42.526 42.059 0.004 0.000 1.127 294 L HN 1.344 nan 8.230 nan 0.000 0.492 295 G N 2.342 111.113 108.800 -0.049 0.000 2.212 295 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.267 295 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.267 295 G C 0.366 175.243 174.900 -0.039 0.000 1.002 295 G CA 0.543 45.619 45.100 -0.041 0.000 0.729 295 G HN 0.545 nan 8.290 nan 0.000 0.517 296 K N -0.725 119.647 120.400 -0.047 0.000 2.118 296 K HA 0.630 4.948 4.320 -0.004 0.000 0.254 296 K C -0.122 176.434 176.600 -0.074 0.000 0.961 296 K CA -1.287 54.967 56.287 -0.054 0.000 0.876 296 K CB 2.036 34.505 32.500 -0.053 0.000 1.077 296 K HN 0.160 nan 8.250 nan 0.000 0.440 297 L N 3.912 125.076 121.223 -0.098 0.000 2.265 297 L HA 0.309 4.646 4.340 -0.004 0.000 0.288 297 L C -2.366 174.454 176.870 -0.083 0.000 1.058 297 L CA -1.613 53.144 54.840 -0.138 0.000 0.809 297 L CB 0.572 42.501 42.059 -0.217 0.000 1.179 297 L HN 0.350 nan 8.230 nan 0.000 0.429 298 P HA 0.210 nan 4.420 nan 0.000 0.271 298 P C -0.773 176.512 177.300 -0.025 0.000 1.218 298 P CA -0.330 62.747 63.100 -0.038 0.000 0.780 298 P CB 0.632 32.320 31.700 -0.019 0.000 0.901 299 S N 0.685 116.377 115.700 -0.013 0.000 2.641 299 S HA 0.165 4.633 4.470 -0.004 0.000 0.261 299 S C 0.747 175.360 174.600 0.022 0.000 1.257 299 S CA -0.343 57.859 58.200 0.003 0.000 0.983 299 S CB 0.441 63.646 63.200 0.008 0.000 0.990 299 S HN 0.445 nan 8.310 nan 0.000 0.572 300 E N 0.103 120.314 120.200 0.019 0.000 2.474 300 E HA 0.031 4.379 4.350 -0.004 0.000 0.195 300 E C 1.802 178.431 176.600 0.050 0.000 1.039 300 E CA 0.368 56.770 56.400 0.002 0.000 0.881 300 E CB 0.104 29.770 29.700 -0.057 0.000 0.970 300 E HN 0.758 nan 8.360 nan 0.000 0.486 301 S N 0.271 116.011 115.700 0.067 0.000 2.368 301 S HA -0.113 4.355 4.470 -0.004 0.000 0.225 301 S C 0.827 175.505 174.600 0.130 0.000 1.030 301 S CA 0.982 59.229 58.200 0.078 0.000 0.999 301 S CB 0.253 63.482 63.200 0.049 0.000 0.844 301 S HN 0.087 nan 8.310 nan 0.000 0.459 302 D N -1.273 119.196 120.400 0.116 0.000 2.664 302 D HA 0.325 4.963 4.640 -0.004 0.000 0.292 302 D C -0.662 175.558 176.300 -0.134 0.000 1.214 302 D CA -0.552 53.445 54.000 -0.006 0.000 0.932 302 D CB 1.163 41.891 40.800 -0.120 0.000 1.420 302 D HN 0.234 nan 8.370 nan 0.000 0.471 303 Y N -0.457 119.601 120.300 -0.403 0.000 2.467 303 Y HA 0.536 5.084 4.550 -0.004 0.000 0.250 303 Y C -0.215 175.597 175.900 -0.146 0.000 1.155 303 Y CA -0.465 57.385 58.100 -0.416 0.000 1.249 303 Y CB 0.103 38.141 38.460 -0.704 0.000 1.146 303 Y HN -0.041 nan 8.280 nan 0.000 0.524 304 L N 2.626 123.644 121.223 -0.343 0.000 2.329 304 L HA 0.700 5.038 4.340 -0.004 0.000 0.279 304 L C -0.530 176.163 176.870 -0.294 0.000 1.014 304 L CA -1.453 53.218 54.840 -0.282 0.000 0.814 304 L CB 2.165 43.958 42.059 -0.442 0.000 1.257 304 L HN 0.058 nan 8.230 nan 0.000 0.424 305 V N -0.209 119.534 119.914 -0.284 0.000 2.914 305 V HA 0.982 5.099 4.120 -0.004 0.000 0.314 305 V C -0.446 175.358 176.094 -0.483 0.000 1.084 305 V CA -0.711 61.364 62.300 -0.374 0.000 0.963 305 V CB 1.745 33.320 31.823 -0.413 0.000 1.025 305 V HN 0.806 nan 8.190 nan 0.000 0.432 306 A N 1.929 124.472 122.820 -0.461 0.000 2.350 306 A HA 0.839 5.156 4.320 -0.004 0.000 0.324 306 A C -0.765 176.684 177.584 -0.225 0.000 1.118 306 A CA -0.547 51.288 52.037 -0.336 0.000 0.783 306 A CB 1.183 19.977 19.000 -0.343 0.000 1.236 306 A HN 0.954 nan 8.150 nan 0.000 0.457 307 Y N 0.142 120.589 120.300 0.244 0.000 2.467 307 Y HA 0.248 4.796 4.550 -0.004 0.000 0.250 307 Y C 1.374 177.491 175.900 0.362 0.000 1.155 307 Y CA 0.334 58.535 58.100 0.168 0.000 1.249 307 Y CB -0.013 38.483 38.460 0.060 0.000 1.146 307 Y HN 0.743 nan 8.280 nan 0.000 0.524 308 D N 0.612 121.354 120.400 0.570 0.000 2.198 308 D HA 0.157 4.795 4.640 -0.004 0.000 0.245 308 D C 0.959 177.542 176.300 0.472 0.000 1.079 308 D CA -0.483 53.819 54.000 0.503 0.000 0.854 308 D CB 0.857 41.925 40.800 0.447 0.000 1.148 308 D HN 0.329 nan 8.370 nan 0.000 0.456 309 Q N -0.120 119.817 119.800 0.228 0.000 2.364 309 Q HA -0.182 4.155 4.340 -0.004 0.000 0.209 309 Q C 2.053 177.960 176.000 -0.154 0.000 0.977 309 Q CA 1.779 57.472 55.803 -0.184 0.000 0.885 309 Q CB 0.004 28.679 28.738 -0.104 0.000 0.941 309 Q HN 0.854 nan 8.270 nan 0.000 0.464 310 E N -1.274 118.920 120.200 -0.011 0.000 2.267 310 E HA -0.209 4.138 4.350 -0.004 0.000 0.197 310 E C 0.762 177.255 176.600 -0.179 0.000 0.998 310 E CA 1.041 57.370 56.400 -0.119 0.000 0.830 310 E CB -0.328 29.269 29.700 -0.172 0.000 0.751 310 E HN 0.492 nan 8.360 nan 0.000 0.491 311 W N 1.846 123.163 121.300 0.028 0.000 3.197 311 W HA 0.239 4.897 4.660 -0.003 0.000 0.274 311 W C 0.597 177.207 176.519 0.151 0.000 1.297 311 W CA -0.516 56.910 57.345 0.137 0.000 1.662 311 W CB 0.397 29.957 29.460 0.167 0.000 1.106 311 W HN 0.012 nan 8.180 nan 0.000 0.663 312 E N 1.343 121.558 120.200 0.026 0.000 2.376 312 E HA 0.311 4.659 4.350 -0.004 0.000 0.266 312 E C -0.029 176.546 176.600 -0.042 0.000 1.009 312 E CA 0.118 56.443 56.400 -0.125 0.000 0.902 312 E CB 0.633 30.025 29.700 -0.513 0.000 0.972 312 E HN 0.012 nan 8.360 nan 0.000 0.439 313 A N 5.151 127.914 122.820 -0.095 0.000 3.409 313 A HA 0.201 4.519 4.320 -0.004 0.000 0.282 313 A C -0.303 177.181 177.584 -0.166 0.000 1.064 313 A CA -0.693 51.243 52.037 -0.167 0.000 0.889 313 A CB -0.097 18.700 19.000 -0.338 0.000 1.251 313 A HN 0.716 nan 8.150 nan 0.000 0.538 320 K N 2.279 122.673 120.400 -0.010 0.000 2.098 320 K HA 0.418 4.736 4.320 -0.004 0.000 0.257 320 K C -0.049 176.532 176.600 -0.032 0.000 0.999 320 K CA -0.634 55.644 56.287 -0.015 0.000 0.924 320 K CB 0.890 33.397 32.500 0.011 0.000 1.028 320 K HN 0.305 nan 8.250 nan 0.000 0.466 321 L N 2.133 123.326 121.223 -0.049 0.000 2.455 321 L HA 0.064 4.402 4.340 -0.004 0.000 0.272 321 L C 0.947 177.911 176.870 0.157 0.000 1.174 321 L CA -0.011 54.823 54.840 -0.009 0.000 0.869 321 L CB 0.273 42.319 42.059 -0.021 0.000 1.130 321 L HN 0.795 nan 8.230 nan 0.000 0.474 322 T N -0.551 114.245 114.554 0.403 0.000 2.923 322 T HA 0.400 4.748 4.350 -0.004 0.000 0.281 322 T C -1.871 172.891 174.700 0.104 0.000 0.995 322 T CA -1.908 60.302 62.100 0.183 0.000 0.985 322 T CB 1.467 70.400 68.868 0.108 0.000 1.114 322 T HN 0.302 nan 8.240 nan 0.000 0.548 323 P HA 0.061 nan 4.420 nan 0.000 0.221 323 P C 1.207 178.498 177.300 -0.015 0.000 1.145 323 P CA 0.802 63.909 63.100 0.012 0.000 0.795 323 P CB -0.113 31.586 31.700 -0.001 0.000 0.775 324 L N -2.523 118.651 121.223 -0.081 0.000 2.554 324 L HA -0.010 4.328 4.340 -0.004 0.000 0.226 324 L C 1.006 177.762 176.870 -0.190 0.000 1.137 324 L CA 0.545 55.294 54.840 -0.150 0.000 0.863 324 L CB -0.787 41.145 42.059 -0.212 0.000 0.985 324 L HN 0.078 nan 8.230 nan 0.000 0.451 325 H N -0.163 118.913 119.070 0.009 0.000 2.660 325 H HA 0.033 4.587 4.556 -0.004 0.000 0.310 325 H C 1.518 176.853 175.328 0.011 0.000 1.080 325 H CA -0.248 55.808 56.048 0.013 0.000 1.145 325 H CB -0.114 29.654 29.762 0.010 0.000 1.432 325 H HN 0.344 nan 8.280 nan 0.000 0.542 326 N N 0.632 119.381 118.700 0.081 0.000 2.166 326 N HA -0.174 4.564 4.740 -0.004 0.000 0.186 326 N C 1.745 177.291 175.510 0.061 0.000 1.019 326 N CA 0.772 53.856 53.050 0.057 0.000 0.856 326 N CB -0.287 38.219 38.487 0.032 0.000 0.993 326 N HN 0.447 nan 8.380 nan 0.000 0.426 327 L N -0.016 121.250 121.223 0.072 0.000 2.017 327 L HA -0.085 4.253 4.340 -0.004 0.000 0.208 327 L C 2.245 179.158 176.870 0.072 0.000 1.073 327 L CA 1.114 56.000 54.840 0.077 0.000 0.745 327 L CB -0.239 41.876 42.059 0.093 0.000 0.894 327 L HN 0.004 nan 8.230 nan 0.000 0.432 328 I N -0.104 120.518 120.570 0.086 0.000 2.163 328 I HA -0.324 3.844 4.170 -0.004 0.000 0.243 328 I C 2.715 178.832 176.117 0.000 0.000 1.085 328 I CA 1.475 62.800 61.300 0.042 0.000 1.347 328 I CB -1.197 36.840 38.000 0.061 0.000 1.044 328 I HN 0.401 nan 8.210 nan 0.000 0.408 329 R N 0.563 121.074 120.500 0.018 0.000 2.091 329 R HA -0.258 4.080 4.340 -0.004 0.000 0.238 329 R C 2.232 178.524 176.300 -0.014 0.000 1.136 329 R CA 2.097 58.188 56.100 -0.015 0.000 0.959 329 R CB -0.131 30.169 30.300 -0.001 0.000 0.856 329 R HN 0.321 nan 8.270 nan 0.000 0.437 330 E N -0.272 119.946 120.200 0.031 0.000 2.077 330 E HA -0.173 4.175 4.350 -0.004 0.000 0.193 330 E C 1.806 178.487 176.600 0.135 0.000 0.989 330 E CA 1.755 58.209 56.400 0.089 0.000 0.800 330 E CB -0.201 29.548 29.700 0.082 0.000 0.746 330 E HN 0.371 nan 8.360 nan 0.000 0.452 331 C N -0.008 119.323 119.300 0.051 0.000 2.446 331 C HA 0.014 4.472 4.460 -0.004 0.000 0.277 331 C C 2.564 177.531 174.990 -0.039 0.000 1.275 331 C CA 0.431 59.457 59.018 0.013 0.000 1.727 331 C CB -0.907 26.748 27.740 -0.141 0.000 2.010 331 C HN 0.490 nan 8.230 nan 0.000 0.486 332 I N 0.418 120.935 120.570 -0.088 0.000 2.179 332 I HA -0.206 3.961 4.170 -0.004 0.000 0.242 332 I C 2.491 178.483 176.117 -0.207 0.000 1.088 332 I CA 1.145 62.355 61.300 -0.151 0.000 1.357 332 I CB -0.521 37.361 38.000 -0.197 0.000 1.051 332 I HN 0.249 nan 8.210 nan 0.000 0.409 333 L N 0.617 121.741 121.223 -0.165 0.000 2.051 333 L HA -0.292 4.045 4.340 -0.004 0.000 0.214 333 L C 2.142 178.810 176.870 -0.336 0.000 1.076 333 L CA 2.197 56.894 54.840 -0.240 0.000 0.758 333 L CB -0.791 41.159 42.059 -0.182 0.000 0.890 333 L HN 0.291 nan 8.230 nan 0.000 0.433 334 H N -1.435 117.559 119.070 -0.126 0.000 2.539 334 H HA 0.264 4.818 4.556 -0.003 0.000 0.269 334 H C 0.281 175.563 175.328 -0.078 0.000 0.980 334 H CA 0.336 56.314 56.048 -0.117 0.000 1.152 334 H CB 0.047 29.781 29.762 -0.047 0.000 1.407 334 H HN 0.325 nan 8.280 nan 0.000 0.564 335 N N 0.054 118.751 118.700 -0.004 0.000 2.610 335 N HA 0.064 4.802 4.740 -0.004 0.000 0.307 335 N C -0.404 174.996 175.510 -0.183 0.000 1.813 335 N CA 0.213 53.303 53.050 0.066 0.000 0.901 335 N CB 1.145 39.715 38.487 0.138 0.000 1.354 335 N HN 0.199 nan 8.380 nan 0.000 0.491 336 S N -2.608 112.838 115.700 -0.424 0.000 3.101 336 S HA 0.211 4.679 4.470 -0.004 0.000 0.252 336 S C 0.734 174.907 174.600 -0.711 0.000 0.920 336 S CA -0.425 57.182 58.200 -0.988 0.000 1.158 336 S CB 0.449 63.176 63.200 -0.788 0.000 1.125 336 S HN 0.007 nan 8.310 nan 0.000 0.608 337 T N 1.503 115.913 114.554 -0.240 0.000 3.272 337 T HA 0.211 4.559 4.350 -0.004 0.000 0.247 337 T C 0.298 175.172 174.700 0.290 0.000 0.990 337 T CA 0.535 62.650 62.100 0.025 0.000 1.213 337 T CB -0.250 68.572 68.868 -0.078 0.000 1.124 337 T HN 0.413 nan 8.240 nan 0.000 0.401 338 T N 4.046 118.786 114.554 0.309 0.000 2.769 338 T HA 0.263 4.611 4.350 -0.004 0.000 0.293 338 T C 0.018 174.962 174.700 0.408 0.000 0.931 338 T CA 0.005 62.310 62.100 0.343 0.000 1.139 338 T CB 0.684 69.791 68.868 0.400 0.000 0.881 338 T HN 0.266 nan 8.240 nan 0.000 0.532 339 E N 1.937 122.281 120.200 0.240 0.000 2.371 339 E HA 0.271 4.618 4.350 -0.004 0.000 0.257 339 E C 0.114 176.715 176.600 0.002 0.000 1.134 339 E CA -0.534 55.882 56.400 0.026 0.000 0.919 339 E CB 0.624 30.323 29.700 -0.001 0.000 1.025 339 E HN 0.439 nan 8.360 nan 0.000 0.438 340 S N 1.286 116.914 115.700 -0.120 0.000 2.576 340 S HA 0.062 4.530 4.470 -0.004 0.000 0.276 340 S C -0.403 174.132 174.600 -0.109 0.000 1.339 340 S CA -0.491 57.669 58.200 -0.067 0.000 1.039 340 S CB 0.390 63.524 63.200 -0.110 0.000 0.902 340 S HN 0.318 nan 8.310 nan 0.000 0.516 341 D N 1.940 122.279 120.400 -0.101 0.000 2.249 341 D HA 0.333 4.971 4.640 -0.004 0.000 0.246 341 D C -0.619 175.407 176.300 -0.457 0.000 1.114 341 D CA -0.140 53.679 54.000 -0.301 0.000 0.854 341 D CB 1.495 42.142 40.800 -0.255 0.000 1.132 341 D HN 0.121 nan 8.370 nan 0.000 0.461 342 V N 3.396 122.846 119.914 -0.773 0.000 2.398 342 V HA 0.255 4.373 4.120 -0.004 0.000 0.286 342 V C -0.799 174.782 176.094 -0.855 0.000 1.026 342 V CA -0.714 61.105 62.300 -0.801 0.000 0.868 342 V CB 0.794 31.876 31.823 -1.235 0.000 0.982 342 V HN 0.371 nan 8.190 nan 0.000 0.443 343 Y N 3.114 123.269 120.300 -0.243 0.000 2.345 343 Y HA 0.518 5.066 4.550 -0.003 0.000 0.331 343 Y C 0.097 175.942 175.900 -0.090 0.000 0.959 343 Y CA -0.871 57.146 58.100 -0.138 0.000 1.204 343 Y CB 1.698 40.096 38.460 -0.105 0.000 1.135 343 Y HN 0.369 nan 8.280 nan 0.000 0.477 344 V N 5.784 125.736 119.914 0.065 0.000 2.461 344 V HA 0.226 4.343 4.120 -0.004 0.000 0.275 344 V C 0.200 176.355 176.094 0.102 0.000 1.047 344 V CA -0.605 61.737 62.300 0.070 0.000 0.955 344 V CB 0.594 32.434 31.823 0.028 0.000 0.988 344 V HN 0.605 nan 8.190 nan 0.000 0.471 345 L N 4.180 125.493 121.223 0.149 0.000 2.379 345 L HA 0.476 4.813 4.340 -0.004 0.000 0.269 345 L C 0.954 177.977 176.870 0.256 0.000 1.084 345 L CA -0.556 54.371 54.840 0.145 0.000 0.802 345 L CB 1.405 43.518 42.059 0.090 0.000 1.175 345 L HN 0.762 nan 8.230 nan 0.000 0.448 346 T N -2.413 112.259 114.554 0.196 0.000 2.932 346 T HA 0.012 4.359 4.350 -0.004 0.000 0.312 346 T C -0.166 174.690 174.700 0.259 0.000 1.071 346 T CA -0.746 61.517 62.100 0.272 0.000 1.128 346 T CB 0.771 69.730 68.868 0.153 0.000 0.984 346 T HN 0.501 nan 8.240 nan 0.000 0.549 347 D N 3.418 123.985 120.400 0.279 0.000 2.316 347 D HA 0.215 4.853 4.640 -0.004 0.000 0.245 347 D C -1.225 175.121 176.300 0.078 0.000 1.171 347 D CA -2.521 51.537 54.000 0.097 0.000 0.856 347 D CB 1.557 42.296 40.800 -0.102 0.000 1.090 347 D HN 0.292 nan 8.370 nan 0.000 0.476 348 P HA -0.118 nan 4.420 nan 0.000 0.234 348 P C 1.053 178.370 177.300 0.029 0.000 1.167 348 P CA 0.640 63.762 63.100 0.037 0.000 0.763 348 P CB 0.366 32.080 31.700 0.022 0.000 0.835 349 Q N -0.112 119.703 119.800 0.026 0.000 2.311 349 Q HA -0.106 4.232 4.340 -0.004 0.000 0.203 349 Q C 1.177 177.201 176.000 0.040 0.000 0.954 349 Q CA 1.037 56.856 55.803 0.027 0.000 0.885 349 Q CB -0.031 28.722 28.738 0.024 0.000 0.963 349 Q HN 0.131 nan 8.270 nan 0.000 0.471 350 D N -0.620 119.811 120.400 0.053 0.000 2.149 350 D HA -0.090 4.547 4.640 -0.004 0.000 0.206 350 D C 1.722 178.056 176.300 0.056 0.000 0.967 350 D CA 1.864 55.903 54.000 0.066 0.000 0.848 350 D CB -0.196 40.666 40.800 0.103 0.000 0.998 350 D HN 0.351 nan 8.370 nan 0.000 0.474 351 T N -1.683 112.904 114.554 0.055 0.000 3.107 351 T HA 0.078 4.425 4.350 -0.004 0.000 0.249 351 T C 0.716 175.435 174.700 0.031 0.000 1.096 351 T CA -0.283 61.843 62.100 0.044 0.000 1.012 351 T CB 0.250 69.147 68.868 0.048 0.000 0.977 351 T HN -0.160 nan 8.240 nan 0.000 0.527 352 R N 0.307 120.824 120.500 0.029 0.000 3.741 352 R HA -0.178 4.160 4.340 -0.004 0.000 0.292 352 R C 1.121 177.430 176.300 0.016 0.000 1.176 352 R CA 1.079 57.191 56.100 0.020 0.000 0.794 352 R CB -2.460 27.851 30.300 0.018 0.000 1.213 352 R HN 0.856 nan 8.270 nan 0.000 0.494 353 G N -1.329 107.482 108.800 0.018 0.000 4.205 353 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.200 353 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.200 353 G C -0.210 174.699 174.900 0.016 0.000 1.190 353 G CA -0.020 45.087 45.100 0.013 0.000 0.861 353 G HN 0.282 nan 8.290 nan 0.000 0.326 354 Q N 0.956 120.768 119.800 0.020 0.000 2.296 354 Q HA 0.597 4.934 4.340 -0.004 0.000 0.262 354 Q C -0.647 175.369 176.000 0.028 0.000 0.981 354 Q CA -0.044 55.770 55.803 0.019 0.000 0.905 354 Q CB 0.484 29.232 28.738 0.017 0.000 1.186 354 Q HN 0.407 nan 8.270 nan 0.000 0.399 355 I N 3.913 124.495 120.570 0.020 0.000 2.354 355 I HA 0.275 4.443 4.170 -0.004 0.000 0.286 355 I C -0.270 175.853 176.117 0.010 0.000 1.007 355 I CA -0.251 61.065 61.300 0.026 0.000 1.167 355 I CB 1.310 39.321 38.000 0.019 0.000 1.320 355 I HN 0.636 nan 8.210 nan 0.000 0.458 356 S N 5.723 121.436 115.700 0.021 0.000 2.811 356 S HA 0.660 5.128 4.470 -0.004 0.000 0.311 356 S C -0.423 174.188 174.600 0.018 0.000 1.152 356 S CA -0.987 57.216 58.200 0.004 0.000 0.864 356 S CB 1.403 64.606 63.200 0.005 0.000 1.226 356 S HN 0.356 nan 8.310 nan 0.000 0.541 357 I N 1.930 122.507 120.570 0.011 0.000 2.471 357 I HA 0.211 4.379 4.170 -0.004 0.000 0.286 357 I C 1.503 177.640 176.117 0.034 0.000 1.079 357 I CA -0.166 61.160 61.300 0.044 0.000 1.398 357 I CB 0.762 38.806 38.000 0.073 0.000 1.403 357 I HN 0.809 nan 8.210 nan 0.000 0.530 358 K N 5.628 126.043 120.400 0.026 0.000 2.168 358 K HA 0.278 4.596 4.320 -0.004 0.000 0.201 358 K C 0.340 176.912 176.600 -0.046 0.000 1.049 358 K CA 0.648 56.914 56.287 -0.035 0.000 0.974 358 K CB 0.450 32.880 32.500 -0.116 0.000 0.792 358 K HN 0.759 nan 8.250 nan 0.000 0.463 359 A N 0.571 123.382 122.820 -0.014 0.000 2.604 359 A HA 0.573 4.891 4.320 -0.004 0.000 0.295 359 A C -1.549 176.061 177.584 0.043 0.000 1.067 359 A CA -0.807 51.232 52.037 0.003 0.000 0.683 359 A CB 1.527 20.506 19.000 -0.034 0.000 1.281 359 A HN 0.220 nan 8.150 nan 0.000 0.407 360 R N 0.699 121.218 120.500 0.032 0.000 2.574 360 R HA 0.756 5.094 4.340 -0.004 0.000 0.288 360 R C -1.803 174.503 176.300 0.010 0.000 1.004 360 R CA -0.509 55.518 56.100 -0.121 0.000 0.895 360 R CB 1.335 31.554 30.300 -0.135 0.000 1.191 360 R HN 1.143 nan 8.270 nan 0.000 0.444 361 F N 0.600 120.406 119.950 -0.240 0.000 2.668 361 F HA 0.559 5.084 4.527 -0.003 0.000 0.309 361 F C -1.371 174.344 175.800 -0.141 0.000 1.117 361 F CA -1.368 56.540 58.000 -0.154 0.000 0.951 361 F CB 1.073 40.005 39.000 -0.114 0.000 1.323 361 F HN 0.077 nan 8.300 nan 0.000 0.451 362 K N 1.903 122.344 120.400 0.070 0.000 2.218 362 K HA 0.736 5.053 4.320 -0.004 0.000 0.276 362 K C -0.695 175.965 176.600 0.101 0.000 1.022 362 K CA -0.428 55.860 56.287 0.001 0.000 0.946 362 K CB 1.586 34.114 32.500 0.046 0.000 1.000 362 K HN 0.933 nan 8.250 nan 0.000 0.468 363 A N 2.661 125.478 122.820 -0.005 0.000 2.359 363 A HA 0.247 4.565 4.320 -0.004 0.000 0.303 363 A C -0.181 177.343 177.584 -0.100 0.000 1.066 363 A CA -0.992 51.097 52.037 0.086 0.000 0.730 363 A CB 0.449 19.508 19.000 0.098 0.000 1.211 363 A HN 0.714 nan 8.150 nan 0.000 0.439 364 N N 3.283 121.970 118.700 -0.021 0.000 3.127 364 N HA 0.107 4.845 4.740 -0.004 0.000 0.317 364 N C -0.827 174.258 175.510 -0.708 0.000 1.242 364 N CA 0.375 53.248 53.050 -0.295 0.000 1.203 364 N CB -0.371 38.193 38.487 0.127 0.000 1.462 364 N HN 0.518 nan 8.380 nan 0.000 0.546 365 L N 0.896 121.585 121.223 -0.889 0.000 2.346 365 L HA 0.583 4.921 4.340 -0.004 0.000 0.276 365 L C -0.742 175.614 176.870 -0.857 0.000 1.006 365 L CA -0.893 53.440 54.840 -0.846 0.000 0.817 365 L CB 0.942 42.614 42.059 -0.646 0.000 1.272 365 L HN 0.029 nan 8.230 nan 0.000 0.421 366 F N 0.888 120.742 119.950 -0.161 0.000 2.603 366 F HA 0.423 4.948 4.527 -0.004 0.000 0.317 366 F C 0.203 175.993 175.800 -0.015 0.000 1.066 366 F CA -0.870 57.116 58.000 -0.023 0.000 0.941 366 F CB 1.722 40.761 39.000 0.065 0.000 1.291 366 F HN 0.018 nan 8.300 nan 0.000 0.472 367 V N 2.420 122.507 119.914 0.288 0.000 2.763 367 V HA 0.049 4.167 4.120 -0.004 0.000 0.306 367 V C -0.115 176.084 176.094 0.175 0.000 1.059 367 V CA -0.146 62.305 62.300 0.252 0.000 1.138 367 V CB 0.555 32.570 31.823 0.319 0.000 0.940 367 V HN 0.748 nan 8.190 nan 0.000 0.489 368 N N 4.774 123.568 118.700 0.155 0.000 2.401 368 N HA 0.094 4.831 4.740 -0.004 0.000 0.255 368 N C 0.683 176.237 175.510 0.074 0.000 1.110 368 N CA 0.303 53.409 53.050 0.092 0.000 0.949 368 N CB 1.444 39.989 38.487 0.096 0.000 1.110 368 N HN 0.624 nan 8.380 nan 0.000 0.490 369 V N 2.573 122.392 119.914 -0.159 0.000 3.141 369 V HA 0.032 4.150 4.120 -0.004 0.000 0.265 369 V C 1.503 177.482 176.094 -0.192 0.000 1.126 369 V CA 1.150 63.048 62.300 -0.670 0.000 1.141 369 V CB -0.458 30.863 31.823 -0.837 0.000 0.743 369 V HN 0.535 nan 8.190 nan 0.000 0.492 370 R N -0.849 119.690 120.500 0.065 0.000 2.300 370 R HA 0.187 4.525 4.340 -0.004 0.000 0.199 370 R C 0.874 177.302 176.300 0.213 0.000 0.920 370 R CA -0.073 56.151 56.100 0.207 0.000 1.046 370 R CB -0.121 30.242 30.300 0.104 0.000 0.984 370 R HN 0.639 nan 8.270 nan 0.000 0.493 371 H N 0.643 119.803 119.070 0.150 0.000 2.551 371 H HA 0.023 4.577 4.556 -0.003 0.000 0.358 371 H C 1.094 176.435 175.328 0.021 0.000 1.151 371 H CA 0.326 56.379 56.048 0.008 0.000 1.374 371 H CB 1.608 31.398 29.762 0.046 0.000 1.473 371 H HN 0.022 nan 8.280 nan 0.000 0.574 372 S N 3.633 118.899 115.700 -0.724 0.000 2.419 372 S HA -0.200 4.267 4.470 -0.004 0.000 0.235 372 S C 1.417 176.252 174.600 0.391 0.000 1.019 372 S CA 0.986 58.990 58.200 -0.325 0.000 0.982 372 S CB -0.430 62.511 63.200 -0.432 0.000 0.789 372 S HN 0.631 nan 8.310 nan 0.000 0.490 373 Y N 0.592 121.210 120.300 0.530 0.000 2.373 373 Y HA 0.161 4.708 4.550 -0.004 0.000 0.293 373 Y C 2.034 178.124 175.900 0.316 0.000 1.129 373 Y CA -0.525 57.764 58.100 0.314 0.000 1.226 373 Y CB -1.377 37.105 38.460 0.037 0.000 1.000 373 Y HN 0.418 nan 8.280 nan 0.000 0.549 374 F N -0.422 119.805 119.950 0.461 0.000 2.102 374 F HA -0.268 4.257 4.527 -0.004 0.000 0.298 374 F C 2.002 178.016 175.800 0.358 0.000 1.105 374 F CA 1.506 59.732 58.000 0.377 0.000 1.239 374 F CB -0.791 38.400 39.000 0.319 0.000 0.991 374 F HN -0.020 nan 8.300 nan 0.000 0.474 375 Y N 0.337 120.847 120.300 0.349 0.000 2.224 375 Y HA -0.273 4.275 4.550 -0.004 0.000 0.289 375 Y C 2.781 178.789 175.900 0.179 0.000 1.146 375 Y CA 1.845 60.143 58.100 0.329 0.000 1.182 375 Y CB -0.817 37.954 38.460 0.518 0.000 0.983 375 Y HN 0.219 nan 8.280 nan 0.000 0.524 376 Q N 0.118 120.128 119.800 0.351 0.000 2.061 376 Q HA -0.187 4.151 4.340 -0.004 0.000 0.204 376 Q C 2.080 178.026 176.000 -0.092 0.000 0.984 376 Q CA 2.429 58.329 55.803 0.161 0.000 0.846 376 Q CB -0.239 28.625 28.738 0.210 0.000 0.902 376 Q HN 0.342 nan 8.270 nan 0.000 0.421 377 V N 1.156 121.004 119.914 -0.109 0.000 2.548 377 V HA -0.226 3.892 4.120 -0.004 0.000 0.249 377 V C 2.288 177.937 176.094 -0.743 0.000 1.055 377 V CA 1.357 63.522 62.300 -0.226 0.000 1.065 377 V CB -0.591 31.254 31.823 0.036 0.000 0.681 377 V HN 0.442 nan 8.190 nan 0.000 0.462 378 L N -0.434 120.160 121.223 -1.048 0.000 1.989 378 L HA -0.213 4.125 4.340 -0.004 0.000 0.211 378 L C 2.391 178.498 176.870 -1.271 0.000 1.071 378 L CA 1.879 55.624 54.840 -1.825 0.000 0.749 378 L CB -0.248 41.089 42.059 -1.203 0.000 0.890 378 L HN 0.310 nan 8.230 nan 0.000 0.431 379 L N -0.274 120.345 121.223 -1.007 0.000 2.046 379 L HA -0.257 4.081 4.340 -0.004 0.000 0.208 379 L C 2.533 178.977 176.870 -0.711 0.000 1.077 379 L CA 1.771 56.009 54.840 -1.004 0.000 0.747 379 L CB -0.558 40.880 42.059 -1.034 0.000 0.896 379 L HN 0.372 nan 8.230 nan 0.000 0.432 380 Q N -0.972 118.481 119.800 -0.578 0.000 2.124 380 Q HA -0.203 4.135 4.340 -0.004 0.000 0.202 380 Q C 2.310 177.965 176.000 -0.577 0.000 0.977 380 Q CA 1.937 57.460 55.803 -0.467 0.000 0.850 380 Q CB -0.367 28.183 28.738 -0.314 0.000 0.901 380 Q HN 0.763 nan 8.270 nan 0.000 0.429 381 S N 0.129 115.296 115.700 -0.889 0.000 2.368 381 S HA -0.148 4.320 4.470 -0.004 0.000 0.225 381 S C 2.111 176.360 174.600 -0.585 0.000 1.030 381 S CA 1.431 59.032 58.200 -0.998 0.000 0.999 381 S CB -0.341 61.934 63.200 -1.541 0.000 0.844 381 S HN 0.172 nan 8.310 nan 0.000 0.459 382 S N 1.761 117.087 115.700 -0.624 0.000 2.368 382 S HA 0.064 4.531 4.470 -0.004 0.000 0.225 382 S C 1.834 176.234 174.600 -0.333 0.000 1.030 382 S CA 1.238 59.161 58.200 -0.461 0.000 0.999 382 S CB -0.414 62.446 63.200 -0.567 0.000 0.844 382 S HN 0.430 nan 8.310 nan 0.000 0.459 383 I N 1.234 121.585 120.570 -0.365 0.000 2.233 383 I HA -0.065 4.103 4.170 -0.004 0.000 0.243 383 I C 2.332 178.289 176.117 -0.267 0.000 1.093 383 I CA 0.884 62.033 61.300 -0.251 0.000 1.380 383 I CB -1.549 36.271 38.000 -0.300 0.000 1.067 383 I HN 0.133 nan 8.210 nan 0.000 0.413 384 V N 1.128 120.785 119.914 -0.428 0.000 2.282 384 V HA -0.289 3.829 4.120 -0.004 0.000 0.249 384 V C 2.451 178.363 176.094 -0.304 0.000 1.057 384 V CA 1.911 63.861 62.300 -0.582 0.000 1.032 384 V CB -0.698 30.770 31.823 -0.593 0.000 0.645 384 V HN 0.425 nan 8.190 nan 0.000 0.447 385 E N -0.558 119.531 120.200 -0.185 0.000 2.150 385 E HA -0.226 4.122 4.350 -0.004 0.000 0.193 385 E C 2.256 178.824 176.600 -0.054 0.000 0.985 385 E CA 1.061 57.405 56.400 -0.093 0.000 0.814 385 E CB -0.102 29.550 29.700 -0.080 0.000 0.752 385 E HN 0.695 nan 8.360 nan 0.000 0.466 386 E N 0.236 120.410 120.200 -0.044 0.000 2.058 386 E HA -0.225 4.123 4.350 -0.004 0.000 0.194 386 E C 1.634 178.238 176.600 0.006 0.000 0.997 386 E CA 1.179 57.572 56.400 -0.013 0.000 0.801 386 E CB -0.087 29.623 29.700 0.016 0.000 0.746 386 E HN 0.383 nan 8.360 nan 0.000 0.450 387 Y N 0.424 120.656 120.300 -0.112 0.000 2.145 387 Y HA -0.172 4.376 4.550 -0.004 0.000 0.286 387 Y C 2.374 178.247 175.900 -0.046 0.000 1.145 387 Y CA 1.051 59.128 58.100 -0.038 0.000 1.148 387 Y CB -0.025 38.538 38.460 0.172 0.000 0.981 387 Y HN 0.084 nan 8.280 nan 0.000 0.507 388 I N -0.449 120.210 120.570 0.148 0.000 2.264 388 I HA -0.311 3.857 4.170 -0.004 0.000 0.248 388 I C 2.572 178.700 176.117 0.019 0.000 1.111 388 I CA 1.516 62.876 61.300 0.099 0.000 1.382 388 I CB -0.732 37.303 38.000 0.058 0.000 1.060 388 I HN 0.298 nan 8.210 nan 0.000 0.418 389 G N 0.527 109.310 108.800 -0.030 0.000 2.422 389 G HA2 -0.132 3.826 3.960 -0.004 0.000 0.218 389 G HA3 -0.132 3.826 3.960 -0.004 0.000 0.218 389 G C 1.637 176.492 174.900 -0.076 0.000 1.140 389 G CA 0.331 45.403 45.100 -0.047 0.000 0.775 389 G HN 0.297 nan 8.290 nan 0.000 0.545 390 L N 0.215 121.313 121.223 -0.209 0.000 2.446 390 L HA 0.171 4.508 4.340 -0.004 0.000 0.219 390 L C 0.309 177.079 176.870 -0.167 0.000 1.116 390 L CA -0.307 54.356 54.840 -0.295 0.000 0.844 390 L CB -0.115 41.490 42.059 -0.756 0.000 0.970 390 L HN -0.018 nan 8.230 nan 0.000 0.457 391 D N 1.057 121.391 120.400 -0.110 0.000 2.488 391 D HA 0.011 4.649 4.640 -0.004 0.000 0.238 391 D C 0.479 176.814 176.300 0.059 0.000 1.138 391 D CA 0.261 54.315 54.000 0.090 0.000 0.873 391 D CB 0.831 41.708 40.800 0.127 0.000 1.183 391 D HN 0.101 nan 8.370 nan 0.000 0.458 392 S N 0.741 116.471 115.700 0.050 0.000 2.585 392 S HA 0.629 5.097 4.470 -0.004 0.000 0.273 392 S C 0.592 175.196 174.600 0.006 0.000 1.339 392 S CA 0.024 58.217 58.200 -0.012 0.000 1.028 392 S CB 1.455 64.631 63.200 -0.039 0.000 0.906 392 S HN 0.790 nan 8.310 nan 0.000 0.528 393 G N 0.788 109.584 108.800 -0.007 0.000 2.355 393 G HA2 0.105 4.062 3.960 -0.004 0.000 0.619 393 G HA3 0.105 4.062 3.960 -0.004 0.000 0.619 393 G C -0.891 174.011 174.900 0.004 0.000 1.337 393 G CA -0.883 44.217 45.100 0.001 0.000 0.993 393 G HN 0.909 nan 8.290 nan 0.000 0.599 394 I N 2.779 123.352 120.570 0.006 0.000 2.598 394 I HA 0.206 4.374 4.170 -0.004 0.000 0.284 394 I C -1.119 175.005 176.117 0.013 0.000 1.140 394 I CA -1.079 60.226 61.300 0.007 0.000 1.420 394 I CB 0.737 38.741 38.000 0.006 0.000 1.387 394 I HN 0.313 nan 8.210 nan 0.000 0.553 395 P HA 0.170 nan 4.420 nan 0.000 0.268 395 P C -0.846 176.463 177.300 0.016 0.000 1.204 395 P CA -0.225 62.885 63.100 0.016 0.000 0.768 395 P CB 0.665 32.373 31.700 0.013 0.000 0.842 396 R N 1.131 121.642 120.500 0.019 0.000 2.787 396 R HA 0.649 4.986 4.340 -0.004 0.000 0.271 396 R C -0.046 176.266 176.300 0.019 0.000 0.993 396 R CA -1.125 54.986 56.100 0.019 0.000 0.993 396 R CB 0.366 30.679 30.300 0.022 0.000 1.155 396 R HN 0.381 nan 8.270 nan 0.000 0.486 397 L N 0.127 121.361 121.223 0.019 0.000 2.418 397 L HA 0.647 4.985 4.340 -0.004 0.000 0.274 397 L C 0.922 177.806 176.870 0.022 0.000 1.135 397 L CA 0.562 55.414 54.840 0.019 0.000 0.870 397 L CB -0.575 41.495 42.059 0.018 0.000 1.154 397 L HN 0.833 nan 8.230 nan 0.000 0.462 398 G N 2.129 110.942 108.800 0.022 0.000 2.402 398 G HA2 0.534 4.492 3.960 -0.004 0.000 0.666 398 G HA3 0.534 4.492 3.960 -0.004 0.000 0.666 398 G C -0.433 174.479 174.900 0.021 0.000 1.402 398 G CA 0.070 45.185 45.100 0.024 0.000 0.920 398 G HN 2.396 nan 8.290 nan 0.000 0.651 399 S N 0.777 116.490 115.700 0.021 0.000 2.600 399 S HA 0.919 5.387 4.470 -0.004 0.000 0.300 399 S C -2.779 171.801 174.600 -0.033 0.000 1.087 399 S CA -1.565 56.643 58.200 0.014 0.000 0.965 399 S CB 2.672 65.899 63.200 0.046 0.000 1.089 399 S HN 0.562 nan 8.310 nan 0.000 0.496 400 P HA 0.281 nan 4.420 nan 0.000 0.270 400 P C -0.816 176.206 177.300 -0.463 0.000 1.223 400 P CA -0.382 62.552 63.100 -0.276 0.000 0.785 400 P CB 0.370 31.846 31.700 -0.372 0.000 0.923 401 K N 1.601 121.655 120.400 -0.576 0.000 2.207 401 K HA 0.449 4.766 4.320 -0.004 0.000 0.255 401 K C -0.753 175.184 176.600 -1.106 0.000 0.941 401 K CA -0.501 55.376 56.287 -0.684 0.000 0.825 401 K CB 1.273 33.555 32.500 -0.362 0.000 1.119 401 K HN 0.426 nan 8.250 nan 0.000 0.430 402 Y N 0.752 120.614 120.300 -0.730 0.000 2.468 402 Y HA 0.467 5.015 4.550 -0.004 0.000 0.342 402 Y C -0.558 174.762 175.900 -0.966 0.000 1.021 402 Y CA -0.756 56.980 58.100 -0.606 0.000 1.079 402 Y CB 1.589 39.901 38.460 -0.247 0.000 1.226 402 Y HN 0.409 nan 8.280 nan 0.000 0.460 403 Y N 1.296 121.502 120.300 -0.156 0.000 2.571 403 Y HA 0.591 5.139 4.550 -0.004 0.000 0.341 403 Y C -0.906 174.995 175.900 0.002 0.000 1.076 403 Y CA -1.243 56.766 58.100 -0.152 0.000 1.029 403 Y CB 1.689 39.929 38.460 -0.366 0.000 1.308 403 Y HN 0.358 nan 8.280 nan 0.000 0.461 404 I N 2.399 123.101 120.570 0.220 0.000 2.336 404 I HA 0.623 4.791 4.170 -0.004 0.000 0.292 404 I C -0.333 175.930 176.117 0.245 0.000 0.991 404 I CA -0.705 60.700 61.300 0.174 0.000 1.227 404 I CB 1.369 39.422 38.000 0.089 0.000 1.366 404 I HN 0.730 nan 8.210 nan 0.000 0.466 405 A N 4.796 127.756 122.820 0.232 0.000 2.256 405 A HA 0.636 4.954 4.320 -0.004 0.000 0.317 405 A C -0.179 177.472 177.584 0.111 0.000 1.318 405 A CA -0.351 51.809 52.037 0.204 0.000 0.894 405 A CB 0.320 19.432 19.000 0.186 0.000 1.165 405 A HN 0.635 nan 8.150 nan 0.000 0.525 406 T N 2.310 116.950 114.554 0.142 0.000 2.758 406 T HA 0.576 4.924 4.350 -0.004 0.000 0.285 406 T C 0.513 175.211 174.700 -0.004 0.000 0.981 406 T CA -0.006 62.142 62.100 0.080 0.000 0.965 406 T CB 1.379 70.374 68.868 0.211 0.000 0.927 406 T HN 0.861 nan 8.240 nan 0.000 0.448 407 G N 2.185 110.909 108.800 -0.127 0.000 2.371 407 G HA2 0.690 4.648 3.960 -0.004 0.000 0.326 407 G HA3 0.690 4.648 3.960 -0.004 0.000 0.326 407 G C -1.190 173.475 174.900 -0.392 0.000 1.127 407 G CA -0.496 44.487 45.100 -0.196 0.000 0.885 407 G HN 0.571 nan 8.290 nan 0.000 0.477 408 F N -0.030 119.736 119.950 -0.307 0.000 2.546 408 F HA 0.721 5.246 4.527 -0.003 0.000 0.320 408 F C -0.377 175.192 175.800 -0.386 0.000 1.076 408 F CA -0.577 57.380 58.000 -0.073 0.000 0.928 408 F CB 2.542 41.591 39.000 0.081 0.000 1.189 408 F HN 0.312 nan 8.300 nan 0.000 0.465 409 F N 0.461 120.580 119.950 0.282 0.000 2.629 409 F HA 0.716 5.241 4.527 -0.003 0.000 0.316 409 F C -0.543 175.163 175.800 -0.155 0.000 1.081 409 F CA -1.126 56.920 58.000 0.077 0.000 0.954 409 F CB 2.308 41.376 39.000 0.112 0.000 1.337 409 F HN 0.358 nan 8.300 nan 0.000 0.474 410 R N 0.696 121.102 120.500 -0.157 0.000 2.795 410 R HA 0.585 4.923 4.340 -0.004 0.000 0.275 410 R C -1.377 174.752 176.300 -0.285 0.000 0.981 410 R CA -1.216 54.533 56.100 -0.586 0.000 0.917 410 R CB 1.549 31.104 30.300 -1.241 0.000 1.202 410 R HN 0.243 nan 8.270 nan 0.000 0.469 411 K N 2.222 122.449 120.400 -0.288 0.000 2.414 411 K HA 0.104 4.421 4.320 -0.004 0.000 0.272 411 K C 0.004 176.496 176.600 -0.180 0.000 0.993 411 K CA 0.004 56.183 56.287 -0.181 0.000 0.964 411 K CB 0.453 32.868 32.500 -0.141 0.000 0.925 411 K HN 0.557 nan 8.250 nan 0.000 0.487 412 R N 0.419 120.833 120.500 -0.144 0.000 2.543 412 R HA 0.232 4.570 4.340 -0.004 0.000 0.277 412 R C 0.782 176.984 176.300 -0.162 0.000 1.074 412 R CA 0.025 56.042 56.100 -0.139 0.000 1.076 412 R CB 0.568 30.790 30.300 -0.129 0.000 0.993 412 R HN 0.729 nan 8.270 nan 0.000 0.459 413 G N 0.448 109.167 108.800 -0.135 0.000 2.667 413 G HA2 0.208 4.165 3.960 -0.004 0.000 0.310 413 G HA3 0.208 4.165 3.960 -0.004 0.000 0.310 413 G C -0.157 174.668 174.900 -0.125 0.000 1.259 413 G CA -0.589 44.447 45.100 -0.107 0.000 1.019 413 G HN 0.647 nan 8.290 nan 0.000 0.496 414 Y N -0.774 119.508 120.300 -0.030 0.000 2.333 414 Y HA -0.098 4.449 4.550 -0.004 0.000 0.290 414 Y C 2.986 178.877 175.900 -0.014 0.000 1.144 414 Y CA 1.499 59.587 58.100 -0.020 0.000 1.228 414 Y CB 0.248 38.699 38.460 -0.014 0.000 0.985 414 Y HN 0.401 nan 8.280 nan 0.000 0.542 415 Q N -0.373 119.499 119.800 0.120 0.000 2.319 415 Q HA 0.020 4.358 4.340 -0.004 0.000 0.202 415 Q C -0.384 175.634 176.000 0.031 0.000 0.896 415 Q CA -0.133 55.712 55.803 0.071 0.000 0.942 415 Q CB 0.361 29.140 28.738 0.068 0.000 1.083 415 Q HN 0.307 nan 8.270 nan 0.000 0.510 416 D N 2.859 123.262 120.400 0.005 0.000 2.372 416 D HA 0.105 4.743 4.640 -0.004 0.000 0.243 416 D C -2.063 174.231 176.300 -0.011 0.000 1.121 416 D CA -1.279 52.714 54.000 -0.012 0.000 0.898 416 D CB 0.812 41.587 40.800 -0.041 0.000 1.202 416 D HN 0.032 nan 8.370 nan 0.000 0.428 417 P HA -0.029 nan 4.420 nan 0.000 0.269 417 P C 1.067 178.358 177.300 -0.016 0.000 1.209 417 P CA -0.324 62.773 63.100 -0.005 0.000 0.776 417 P CB 0.892 32.592 31.700 0.001 0.000 0.876 418 V N 1.178 121.083 119.914 -0.015 0.000 2.287 418 V HA -0.175 3.943 4.120 -0.004 0.000 0.248 418 V C 1.018 177.100 176.094 -0.019 0.000 1.053 418 V CA 1.671 63.958 62.300 -0.022 0.000 1.027 418 V CB -0.991 30.822 31.823 -0.017 0.000 0.646 418 V HN 0.605 nan 8.190 nan 0.000 0.447 419 N N -0.140 118.553 118.700 -0.012 0.000 2.501 419 N HA 0.355 5.093 4.740 -0.004 0.000 0.245 419 N C -0.907 174.600 175.510 -0.005 0.000 0.974 419 N CA -0.122 52.922 53.050 -0.009 0.000 0.941 419 N CB 1.302 39.785 38.487 -0.007 0.000 1.122 419 N HN 0.274 nan 8.380 nan 0.000 0.507 420 C N 0.925 120.222 119.300 -0.005 0.000 2.365 420 C HA 0.802 5.260 4.460 -0.004 0.000 0.349 420 C C 0.650 175.641 174.990 0.002 0.000 1.191 420 C CA -0.479 58.539 59.018 0.001 0.000 2.114 420 C CB 1.148 28.891 27.740 0.004 0.000 2.367 420 C HN 0.755 nan 8.230 nan 0.000 0.530 421 T N -0.634 113.922 114.554 0.003 0.000 2.916 421 T HA 0.709 5.057 4.350 -0.004 0.000 0.305 421 T C -1.111 173.588 174.700 -0.002 0.000 1.119 421 T CA -0.457 61.643 62.100 -0.000 0.000 1.008 421 T CB 0.822 69.689 68.868 -0.002 0.000 1.129 421 T HN 0.452 nan 8.240 nan 0.000 0.480 422 I N 2.826 123.391 120.570 -0.009 0.000 2.390 422 I HA 0.577 4.745 4.170 -0.004 0.000 0.283 422 I C 1.317 177.421 176.117 -0.022 0.000 1.016 422 I CA -0.194 61.095 61.300 -0.019 0.000 1.151 422 I CB 0.678 38.658 38.000 -0.032 0.000 1.293 422 I HN 1.228 nan 8.210 nan 0.000 0.458 423 G N 4.857 113.646 108.800 -0.019 0.000 2.591 423 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.298 423 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.298 423 G C 0.933 175.827 174.900 -0.011 0.000 1.195 423 G CA 0.382 45.472 45.100 -0.016 0.000 0.989 423 G HN 0.816 nan 8.290 nan 0.000 0.551 424 G N 0.210 109.004 108.800 -0.011 0.000 2.408 424 G HA2 0.254 4.212 3.960 -0.004 0.000 0.215 424 G HA3 0.254 4.212 3.960 -0.004 0.000 0.215 424 G C 0.387 175.281 174.900 -0.009 0.000 1.156 424 G CA 1.252 46.347 45.100 -0.009 0.000 0.793 424 G HN 0.786 nan 8.290 nan 0.000 0.535 425 D N 1.290 121.683 120.400 -0.011 0.000 2.434 425 D HA 0.462 5.099 4.640 -0.004 0.000 0.252 425 D C 0.500 176.795 176.300 -0.009 0.000 1.185 425 D CA 0.257 54.251 54.000 -0.011 0.000 0.886 425 D CB 1.314 42.106 40.800 -0.014 0.000 1.148 425 D HN 0.305 nan 8.370 nan 0.000 0.483 426 A N 2.618 125.433 122.820 -0.009 0.000 2.340 426 A HA 0.408 4.726 4.320 -0.004 0.000 0.268 426 A C -0.355 177.225 177.584 -0.007 0.000 1.100 426 A CA -0.568 51.465 52.037 -0.008 0.000 0.803 426 A CB 0.271 19.266 19.000 -0.009 0.000 1.043 426 A HN 0.480 nan 8.150 nan 0.000 0.488 427 L N 1.598 122.819 121.223 -0.003 0.000 2.326 427 L HA 0.244 4.582 4.340 -0.004 0.000 0.278 427 L C 0.415 177.279 176.870 -0.010 0.000 1.092 427 L CA 0.040 54.880 54.840 0.000 0.000 0.810 427 L CB 0.978 43.043 42.059 0.010 0.000 1.153 427 L HN 0.795 nan 8.230 nan 0.000 0.439 428 D N 4.612 125.003 120.400 -0.014 0.000 2.493 428 D HA 0.014 4.652 4.640 -0.004 0.000 0.240 428 D C -1.438 174.844 176.300 -0.030 0.000 1.142 428 D CA -0.708 53.277 54.000 -0.025 0.000 0.872 428 D CB 1.017 41.798 40.800 -0.031 0.000 1.173 428 D HN 0.320 nan 8.370 nan 0.000 0.467 429 P HA -0.131 nan 4.420 nan 0.000 0.225 429 P C 0.848 178.115 177.300 -0.055 0.000 1.148 429 P CA 1.501 64.576 63.100 -0.041 0.000 0.779 429 P CB -0.196 31.480 31.700 -0.040 0.000 0.780 430 H N -1.055 117.981 119.070 -0.056 0.000 2.539 430 H HA 0.359 4.913 4.556 -0.004 0.000 0.267 430 H C 0.951 176.229 175.328 -0.082 0.000 0.982 430 H CA 0.019 56.025 56.048 -0.070 0.000 1.146 430 H CB -0.509 29.213 29.762 -0.066 0.000 1.382 430 H HN 0.088 nan 8.280 nan 0.000 0.577 431 V N 1.504 121.375 119.914 -0.072 0.000 2.617 431 V HA 0.379 4.496 4.120 -0.004 0.000 0.298 431 V C -0.485 175.567 176.094 -0.070 0.000 1.048 431 V CA -0.845 61.402 62.300 -0.088 0.000 0.964 431 V CB 1.593 33.373 31.823 -0.072 0.000 1.004 431 V HN 0.753 nan 8.190 nan 0.000 0.466 432 E N 4.100 124.238 120.200 -0.104 0.000 2.438 432 E HA 0.179 4.527 4.350 -0.004 0.000 0.261 432 E C -0.301 176.388 176.600 0.148 0.000 1.103 432 E CA 0.474 56.859 56.400 -0.025 0.000 0.959 432 E CB 0.370 30.038 29.700 -0.053 0.000 0.958 432 E HN 0.574 nan 8.360 nan 0.000 0.447 433 I N 4.241 124.893 120.570 0.137 0.000 2.371 433 I HA 0.169 4.337 4.170 -0.004 0.000 0.290 433 I C -1.960 174.270 176.117 0.187 0.000 1.028 433 I CA -2.175 59.203 61.300 0.131 0.000 1.345 433 I CB 0.859 38.856 38.000 -0.005 0.000 1.407 433 I HN 0.245 nan 8.210 nan 0.000 0.501 434 P HA 0.076 nan 4.420 nan 0.000 0.276 434 P C 0.254 177.465 177.300 -0.150 0.000 1.230 434 P CA -0.114 62.808 63.100 -0.297 0.000 0.776 434 P CB 1.063 32.593 31.700 -0.283 0.000 0.888 435 T N 0.706 115.165 114.554 -0.158 0.000 2.987 435 T HA 0.311 4.659 4.350 -0.004 0.000 0.248 435 T C 0.240 174.985 174.700 0.074 0.000 0.997 435 T CA 0.087 62.201 62.100 0.023 0.000 1.013 435 T CB 0.065 68.944 68.868 0.019 0.000 1.077 435 T HN 0.263 nan 8.240 nan 0.000 0.483 436 L N 0.613 121.842 121.223 0.009 0.000 2.513 436 L HA 0.792 5.130 4.340 -0.004 0.000 0.261 436 L C -2.282 174.661 176.870 0.122 0.000 0.945 436 L CA -1.029 53.827 54.840 0.025 0.000 0.848 436 L CB 2.416 44.374 42.059 -0.169 0.000 1.334 436 L HN 0.273 nan 8.230 nan 0.000 0.407 437 L N 5.294 126.592 121.223 0.125 0.000 2.381 437 L HA 0.702 5.040 4.340 -0.004 0.000 0.274 437 L C -1.439 175.575 176.870 0.240 0.000 0.988 437 L CA -0.088 54.852 54.840 0.166 0.000 0.824 437 L CB 1.625 43.713 42.059 0.048 0.000 1.263 437 L HN 0.520 nan 8.230 nan 0.000 0.410 438 I N 5.534 126.264 120.570 0.266 0.000 2.433 438 I HA 0.481 4.649 4.170 -0.004 0.000 0.292 438 I C -0.895 175.361 176.117 0.231 0.000 1.001 438 I CA -0.977 60.454 61.300 0.218 0.000 1.119 438 I CB 2.025 40.190 38.000 0.275 0.000 1.289 438 I HN 0.230 nan 8.210 nan 0.000 0.438 439 V N 4.938 124.983 119.914 0.217 0.000 2.409 439 V HA 0.391 4.508 4.120 -0.004 0.000 0.291 439 V C -0.098 176.127 176.094 0.219 0.000 1.020 439 V CA -0.328 62.121 62.300 0.248 0.000 0.848 439 V CB 1.763 33.748 31.823 0.270 0.000 0.990 439 V HN 0.740 nan 8.190 nan 0.000 0.430 440 T N 7.835 122.544 114.554 0.259 0.000 2.786 440 T HA 0.438 4.785 4.350 -0.004 0.000 0.283 440 T C -2.673 172.170 174.700 0.239 0.000 0.992 440 T CA -1.232 60.998 62.100 0.217 0.000 0.954 440 T CB 1.954 70.937 68.868 0.191 0.000 0.934 440 T HN 0.432 nan 8.240 nan 0.000 0.440 441 P HA 0.311 nan 4.420 nan 0.000 0.272 441 P C -1.008 176.141 177.300 -0.251 0.000 1.223 441 P CA -0.350 62.652 63.100 -0.164 0.000 0.784 441 P CB 0.720 32.354 31.700 -0.111 0.000 0.923 442 V N 3.136 122.709 119.914 -0.569 0.000 2.623 442 V HA 0.344 4.462 4.120 -0.004 0.000 0.304 442 V C -0.732 174.796 176.094 -0.943 0.000 1.054 442 V CA -0.513 61.483 62.300 -0.507 0.000 0.882 442 V CB 1.158 32.778 31.823 -0.338 0.000 1.002 442 V HN 0.396 nan 8.190 nan 0.000 0.424 443 Y N 3.641 123.642 120.300 -0.498 0.000 2.446 443 Y HA 0.775 5.323 4.550 -0.004 0.000 0.338 443 Y C -0.579 174.913 175.900 -0.680 0.000 1.055 443 Y CA -1.092 56.730 58.100 -0.464 0.000 1.101 443 Y CB 1.949 40.340 38.460 -0.115 0.000 1.221 443 Y HN 0.535 nan 8.280 nan 0.000 0.460 444 F N 2.705 122.733 119.950 0.130 0.000 2.513 444 F HA 0.486 5.011 4.527 -0.003 0.000 0.358 444 F C -2.456 173.311 175.800 -0.055 0.000 1.118 444 F CA -2.744 55.259 58.000 0.006 0.000 1.037 444 F CB 0.911 39.798 39.000 -0.189 0.000 1.276 444 F HN 0.247 nan 8.300 nan 0.000 0.446 445 P HA 0.211 nan 4.420 nan 0.000 0.267 445 P C 0.794 178.074 177.300 -0.033 0.000 1.200 445 P CA -0.238 62.760 63.100 -0.169 0.000 0.772 445 P CB 1.032 32.572 31.700 -0.265 0.000 0.855 446 R N 1.687 122.156 120.500 -0.051 0.000 2.075 446 R HA -0.072 4.266 4.340 -0.004 0.000 0.232 446 R C 2.358 178.665 176.300 0.011 0.000 1.126 446 R CA 1.725 57.815 56.100 -0.017 0.000 0.963 446 R CB -0.953 29.328 30.300 -0.031 0.000 0.858 446 R HN 0.669 nan 8.270 nan 0.000 0.435 447 G N 0.446 109.245 108.800 -0.002 0.000 2.422 447 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.218 447 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.218 447 G C 1.497 176.445 174.900 0.081 0.000 1.146 447 G CA 0.795 45.912 45.100 0.027 0.000 0.769 447 G HN 0.409 nan 8.290 nan 0.000 0.547 448 A N 0.834 123.691 122.820 0.062 0.000 1.873 448 A HA 0.028 4.346 4.320 -0.004 0.000 0.215 448 A C 2.287 179.924 177.584 0.088 0.000 1.186 448 A CA 1.968 54.059 52.037 0.089 0.000 0.616 448 A CB -0.384 18.682 19.000 0.111 0.000 0.823 448 A HN 0.349 nan 8.150 nan 0.000 0.442 449 K N -1.220 119.211 120.400 0.052 0.000 2.032 449 K HA -0.204 4.114 4.320 -0.004 0.000 0.209 449 K C 2.181 178.793 176.600 0.020 0.000 1.048 449 K CA 1.492 57.765 56.287 -0.023 0.000 0.927 449 K CB -0.392 32.044 32.500 -0.106 0.000 0.712 449 K HN 0.718 nan 8.250 nan 0.000 0.441 450 H N 1.007 120.063 119.070 -0.023 0.000 2.319 450 H HA -0.142 4.411 4.556 -0.004 0.000 0.299 450 H C 2.196 177.559 175.328 0.058 0.000 1.092 450 H CA 1.781 57.829 56.048 0.001 0.000 1.302 450 H CB 0.177 29.930 29.762 -0.015 0.000 1.373 450 H HN 0.110 nan 8.280 nan 0.000 0.497 451 R N 0.242 120.801 120.500 0.099 0.000 2.066 451 R HA -0.073 4.265 4.340 -0.004 0.000 0.232 451 R C 2.825 179.182 176.300 0.095 0.000 1.131 451 R CA 1.174 57.322 56.100 0.081 0.000 0.955 451 R CB -0.072 30.297 30.300 0.114 0.000 0.851 451 R HN 0.320 nan 8.270 nan 0.000 0.432 452 L N 0.601 121.892 121.223 0.114 0.000 2.056 452 L HA -0.177 4.161 4.340 -0.004 0.000 0.207 452 L C 2.440 179.445 176.870 0.225 0.000 1.078 452 L CA 1.054 55.993 54.840 0.165 0.000 0.749 452 L CB -0.380 41.818 42.059 0.232 0.000 0.901 452 L HN 0.243 nan 8.230 nan 0.000 0.433 453 L N -0.987 120.348 121.223 0.188 0.000 2.093 453 L HA -0.241 4.097 4.340 -0.004 0.000 0.208 453 L C 2.673 179.661 176.870 0.196 0.000 1.085 453 L CA 1.186 56.119 54.840 0.155 0.000 0.755 453 L CB -0.672 41.323 42.059 -0.107 0.000 0.904 453 L HN 0.310 nan 8.230 nan 0.000 0.435 454 H N 0.123 119.175 119.070 -0.031 0.000 2.321 454 H HA -0.189 4.365 4.556 -0.004 0.000 0.300 454 H C 2.323 177.671 175.328 0.033 0.000 1.087 454 H CA 1.916 57.936 56.048 -0.047 0.000 1.319 454 H CB 0.093 29.748 29.762 -0.179 0.000 1.379 454 H HN 0.304 nan 8.280 nan 0.000 0.501 455 Q N -0.258 119.540 119.800 -0.002 0.000 2.084 455 Q HA -0.130 4.207 4.340 -0.004 0.000 0.202 455 Q C 2.596 178.579 176.000 -0.028 0.000 0.978 455 Q CA 1.229 56.998 55.803 -0.057 0.000 0.844 455 Q CB -0.177 28.551 28.738 -0.016 0.000 0.898 455 Q HN 0.626 nan 8.270 nan 0.000 0.426 456 A N 1.155 124.021 122.820 0.076 0.000 1.930 456 A HA -0.086 4.231 4.320 -0.004 0.000 0.217 456 A C 2.302 180.036 177.584 0.250 0.000 1.175 456 A CA 1.541 53.708 52.037 0.217 0.000 0.627 456 A CB -0.684 18.579 19.000 0.439 0.000 0.815 456 A HN 0.391 nan 8.150 nan 0.000 0.443 457 A N 0.087 123.023 122.820 0.193 0.000 1.930 457 A HA -0.160 4.158 4.320 -0.004 0.000 0.217 457 A C 1.922 179.439 177.584 -0.111 0.000 1.175 457 A CA 1.755 53.774 52.037 -0.031 0.000 0.627 457 A CB -0.594 18.380 19.000 -0.043 0.000 0.815 457 A HN 0.511 nan 8.150 nan 0.000 0.443 458 N N -0.803 117.793 118.700 -0.175 0.000 2.104 458 N HA -0.147 4.590 4.740 -0.004 0.000 0.190 458 N C 1.365 176.847 175.510 -0.046 0.000 1.024 458 N CA 1.558 54.505 53.050 -0.171 0.000 0.853 458 N CB -0.579 37.766 38.487 -0.238 0.000 1.008 458 N HN 0.521 nan 8.380 nan 0.000 0.424 459 F N -0.274 119.593 119.950 -0.138 0.000 2.146 459 F HA -0.100 4.425 4.527 -0.004 0.000 0.298 459 F C 2.204 177.952 175.800 -0.087 0.000 1.096 459 F CA 0.978 58.896 58.000 -0.137 0.000 1.275 459 F CB -0.741 38.139 39.000 -0.202 0.000 1.008 459 F HN 0.133 nan 8.300 nan 0.000 0.480 460 W N 1.104 122.174 121.300 -0.384 0.000 2.318 460 W HA -0.258 4.400 4.660 -0.004 0.000 0.313 460 W C 2.603 178.871 176.519 -0.419 0.000 1.221 460 W CA 2.712 59.788 57.345 -0.447 0.000 1.266 460 W CB -0.522 28.698 29.460 -0.401 0.000 1.150 460 W HN -0.029 nan 8.180 nan 0.000 0.496 461 S N 0.051 115.662 115.700 -0.148 0.000 2.368 461 S HA -0.172 4.296 4.470 -0.004 0.000 0.224 461 S C 1.704 176.142 174.600 -0.270 0.000 1.029 461 S CA 1.396 59.348 58.200 -0.413 0.000 0.988 461 S CB -0.430 62.406 63.200 -0.607 0.000 0.838 461 S HN 0.299 nan 8.310 nan 0.000 0.462 462 R N 1.141 121.519 120.500 -0.203 0.000 2.083 462 R HA -0.027 4.311 4.340 -0.004 0.000 0.237 462 R C 2.588 178.761 176.300 -0.212 0.000 1.137 462 R CA 1.621 57.639 56.100 -0.138 0.000 0.951 462 R CB -0.532 29.730 30.300 -0.064 0.000 0.851 462 R HN 0.292 nan 8.270 nan 0.000 0.434 463 S N 0.749 116.224 115.700 -0.375 0.000 2.368 463 S HA -0.110 4.358 4.470 -0.004 0.000 0.224 463 S C 2.091 176.526 174.600 -0.275 0.000 1.029 463 S CA 1.137 59.126 58.200 -0.351 0.000 0.988 463 S CB -0.146 62.708 63.200 -0.576 0.000 0.838 463 S HN 0.467 nan 8.310 nan 0.000 0.462 464 A N 1.962 124.515 122.820 -0.446 0.000 1.902 464 A HA -0.137 4.181 4.320 -0.004 0.000 0.217 464 A C 2.046 179.516 177.584 -0.189 0.000 1.181 464 A CA 1.508 53.212 52.037 -0.555 0.000 0.623 464 A CB -0.434 17.819 19.000 -1.245 0.000 0.818 464 A HN 0.459 nan 8.150 nan 0.000 0.443 465 K N -0.663 119.640 120.400 -0.161 0.000 2.097 465 K HA -0.079 4.239 4.320 -0.004 0.000 0.205 465 K C 1.942 178.537 176.600 -0.010 0.000 1.050 465 K CA 1.493 57.821 56.287 0.067 0.000 0.938 465 K CB -0.413 32.145 32.500 0.096 0.000 0.718 465 K HN 0.648 nan 8.250 nan 0.000 0.442 466 D N 0.223 120.560 120.400 -0.104 0.000 2.249 466 D HA -0.047 4.591 4.640 -0.004 0.000 0.205 466 D C 1.888 178.055 176.300 -0.222 0.000 0.962 466 D CA 1.172 55.099 54.000 -0.121 0.000 0.860 466 D CB -0.507 40.233 40.800 -0.099 0.000 0.955 466 D HN 0.122 nan 8.370 nan 0.000 0.505 467 T N -0.852 113.460 114.554 -0.403 0.000 2.978 467 T HA 0.211 4.559 4.350 -0.004 0.000 0.262 467 T C -0.066 174.031 174.700 -1.005 0.000 1.063 467 T CA 0.442 62.064 62.100 -0.797 0.000 1.140 467 T CB -0.089 68.035 68.868 -1.240 0.000 0.886 467 T HN 0.447 nan 8.240 nan 0.000 0.470 468 F N 1.207 120.979 119.950 -0.296 0.000 2.584 468 F HA 0.347 4.872 4.527 -0.004 0.000 0.328 468 F C -2.068 173.411 175.800 -0.534 0.000 1.407 468 F CA -2.520 55.155 58.000 -0.541 0.000 1.145 468 F CB 1.255 39.943 39.000 -0.520 0.000 1.440 468 F HN -0.079 nan 8.300 nan 0.000 0.580 469 P HA -0.154 nan 4.420 nan 0.000 0.230 469 P C 0.937 178.171 177.300 -0.110 0.000 1.158 469 P CA 1.126 64.174 63.100 -0.087 0.000 0.769 469 P CB -0.280 31.408 31.700 -0.021 0.000 0.807 470 Y N -1.640 118.637 120.300 -0.039 0.000 2.490 470 Y HA 0.357 4.905 4.550 -0.004 0.000 0.281 470 Y C 0.913 176.687 175.900 -0.209 0.000 1.174 470 Y CA -0.866 57.169 58.100 -0.108 0.000 1.295 470 Y CB -0.983 37.414 38.460 -0.105 0.000 1.062 470 Y HN -0.234 nan 8.280 nan 0.000 0.522 471 I N 2.672 122.902 120.570 -0.567 0.000 2.315 471 I HA 0.162 4.330 4.170 -0.004 0.000 0.291 471 I C 0.024 175.746 176.117 -0.659 0.000 1.006 471 I CA -0.613 60.234 61.300 -0.755 0.000 1.265 471 I CB 1.383 38.568 38.000 -1.359 0.000 1.387 471 I HN 0.062 nan 8.210 nan 0.000 0.475 472 K N 6.446 126.531 120.400 -0.525 0.000 2.737 472 K HA 0.082 4.400 4.320 -0.004 0.000 0.251 472 K C -0.904 175.488 176.600 -0.348 0.000 1.280 472 K CA -0.258 55.822 56.287 -0.344 0.000 1.219 472 K CB -0.178 32.161 32.500 -0.268 0.000 1.587 472 K HN 0.391 nan 8.250 nan 0.000 0.279 473 W N 1.761 122.851 121.300 -0.350 0.000 2.343 473 W HA -0.102 4.556 4.660 -0.003 0.000 0.337 473 W C 0.832 177.019 176.519 -0.554 0.000 1.320 473 W CA -0.081 56.911 57.345 -0.589 0.000 1.290 473 W CB 0.221 29.036 29.460 -1.075 0.000 1.206 473 W HN 0.308 nan 8.180 nan 0.000 0.565 474 D N 3.645 123.941 120.400 -0.174 0.000 2.460 474 D HA 0.133 4.771 4.640 -0.004 0.000 0.232 474 D C -0.387 175.959 176.300 0.077 0.000 1.079 474 D CA -0.541 53.439 54.000 -0.034 0.000 0.864 474 D CB 0.230 41.058 40.800 0.048 0.000 1.048 474 D HN 0.152 nan 8.370 nan 0.000 0.523 475 F N 1.573 121.670 119.950 0.245 0.000 2.660 475 F HA 0.109 4.634 4.527 -0.003 0.000 0.302 475 F C 2.289 178.196 175.800 0.178 0.000 1.103 475 F CA -0.330 57.801 58.000 0.218 0.000 1.340 475 F CB -0.225 38.878 39.000 0.171 0.000 1.048 475 F HN 0.243 nan 8.300 nan 0.000 0.551 476 S N -0.063 115.826 115.700 0.314 0.000 2.380 476 S HA -0.336 4.132 4.470 -0.004 0.000 0.229 476 S C 1.940 176.681 174.600 0.234 0.000 1.050 476 S CA 1.954 60.295 58.200 0.235 0.000 1.100 476 S CB -0.805 62.514 63.200 0.199 0.000 0.984 476 S HN 0.545 nan 8.310 nan 0.000 0.434 477 Y N 1.296 121.703 120.300 0.179 0.000 2.242 477 Y HA -0.067 4.481 4.550 -0.004 0.000 0.291 477 Y C 2.169 178.152 175.900 0.137 0.000 1.137 477 Y CA 1.040 59.227 58.100 0.147 0.000 1.181 477 Y CB -0.368 38.181 38.460 0.148 0.000 0.989 477 Y HN 0.154 nan 8.280 nan 0.000 0.527 478 L N -0.109 121.293 121.223 0.298 0.000 2.017 478 L HA -0.217 4.121 4.340 -0.004 0.000 0.208 478 L C 2.582 179.480 176.870 0.048 0.000 1.073 478 L CA 2.327 57.267 54.840 0.166 0.000 0.745 478 L CB -0.920 41.246 42.059 0.178 0.000 0.894 478 L HN 0.350 nan 8.230 nan 0.000 0.432 479 S N -0.981 114.768 115.700 0.082 0.000 2.447 479 S HA -0.041 4.426 4.470 -0.004 0.000 0.233 479 S C 2.056 176.672 174.600 0.027 0.000 1.006 479 S CA 0.610 58.852 58.200 0.070 0.000 0.957 479 S CB -0.768 62.499 63.200 0.113 0.000 0.773 479 S HN 0.463 nan 8.310 nan 0.000 0.507 480 A N 2.470 125.261 122.820 -0.049 0.000 1.930 480 A HA -0.029 4.289 4.320 -0.004 0.000 0.217 480 A C 1.422 178.928 177.584 -0.131 0.000 1.175 480 A CA 0.851 52.813 52.037 -0.125 0.000 0.627 480 A CB -0.705 18.131 19.000 -0.273 0.000 0.815 480 A HN 0.628 nan 8.150 nan 0.000 0.443 481 N N 0.000 118.612 118.700 -0.147 0.000 1.763 481 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 481 N CA 0.000 53.001 53.050 -0.081 0.000 0.885 481 N CB 0.000 38.457 38.487 -0.051 0.000 1.341 481 N HN 0.000 nan 8.380 nan 0.000 0.667