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 1t69_1_A DATA FIRST_RESID 14 DATA SEQUENCE LVPVYIYSPE YVSMCDSLAK IPKRASMVHS LIEAYALHKQ MRIVKPKVAS DATA SEQUENCE MEEMATFHTD AYLQHLQKVS QXXXXXXPDS IEYGLGYDCP ATEGIFDYAA DATA SEQUENCE AIGGATITAA QCLIDGMCKV AINWSGGWHH AKKDEASGFC YLNDAVLGIL DATA SEQUENCE RLRRKFERIL YVDLDLHHGD GVEDAFSFTS KVMTVSLHKF SPGFFPGTGD DATA SEQUENCE VSDVGLGKGR YYSVNVPIQD GIQDEKYYQI CESVLKEVYQ AFNPKAVVLQ DATA SEQUENCE LGADTIAGDP MCSFNMTPVG IGKCLKYILQ WQLATLILGG GGYNLANTAR DATA SEQUENCE CWTYLTGVIL GKTLSSEIPD HEFFTAYGPD YVLEITPSCR PDRNEPHRIQ DATA SEQUENCE QILNYIKGNL KHVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.876 176.870 0.011 0.000 1.165 14 L CA 0.000 54.849 54.840 0.014 0.000 0.813 14 L CB 0.000 42.066 42.059 0.011 0.000 0.961 15 V N 1.596 121.518 119.914 0.013 0.000 2.612 15 V HA 0.732 4.842 4.120 -0.016 0.000 0.301 15 V C -2.013 174.092 176.094 0.018 0.000 1.046 15 V CA -1.751 60.555 62.300 0.011 0.000 0.946 15 V CB 2.283 34.112 31.823 0.011 0.000 1.003 15 V HN 0.428 nan 8.190 nan 0.000 0.459 16 P HA 0.098 nan 4.420 nan 0.000 0.268 16 P C -0.798 176.534 177.300 0.053 0.000 1.205 16 P CA 0.043 63.156 63.100 0.021 0.000 0.771 16 P CB 0.412 32.117 31.700 0.009 0.000 0.858 17 V N 4.534 124.478 119.914 0.050 0.000 2.461 17 V HA 0.135 4.245 4.120 -0.016 0.000 0.275 17 V C -0.405 175.767 176.094 0.129 0.000 1.047 17 V CA -0.122 62.224 62.300 0.078 0.000 0.955 17 V CB -0.080 31.764 31.823 0.035 0.000 0.988 17 V HN 0.442 nan 8.190 nan 0.000 0.471 18 Y N 6.235 126.561 120.300 0.043 0.000 2.328 18 Y HA 0.520 5.060 4.550 -0.016 0.000 0.337 18 Y C -0.114 175.861 175.900 0.126 0.000 0.966 18 Y CA -1.189 56.956 58.100 0.075 0.000 1.136 18 Y CB 1.131 39.678 38.460 0.146 0.000 1.170 18 Y HN 0.422 nan 8.280 nan 0.000 0.470 19 I N 8.335 128.736 120.570 -0.282 0.000 2.308 19 I HA 0.086 4.247 4.170 -0.016 0.000 0.293 19 I C -0.843 175.124 176.117 -0.249 0.000 1.078 19 I CA -0.074 61.097 61.300 -0.215 0.000 1.292 19 I CB -0.758 37.152 38.000 -0.150 0.000 1.423 19 I HN 0.621 nan 8.210 nan 0.000 0.493 20 Y N 6.184 126.324 120.300 -0.267 0.000 2.513 20 Y HA 0.620 5.161 4.550 -0.016 0.000 0.340 20 Y C -0.760 175.124 175.900 -0.025 0.000 1.055 20 Y CA -1.035 56.965 58.100 -0.166 0.000 1.020 20 Y CB 1.868 40.183 38.460 -0.241 0.000 1.301 20 Y HN 0.566 nan 8.280 nan 0.000 0.453 21 S N 5.444 120.611 115.700 -0.888 0.000 2.547 21 S HA 0.503 4.964 4.470 -0.016 0.000 0.270 21 S C -2.866 171.181 174.600 -0.922 0.000 1.150 21 S CA -1.267 56.284 58.200 -1.080 0.000 0.850 21 S CB 2.398 65.367 63.200 -0.385 0.000 1.118 21 S HN 0.387 nan 8.310 nan 0.000 0.461 22 P HA -0.063 nan 4.420 nan 0.000 0.215 22 P C 1.628 178.884 177.300 -0.073 0.000 1.153 22 P CA 2.512 65.522 63.100 -0.149 0.000 0.853 22 P CB -0.431 31.254 31.700 -0.025 0.000 0.788 23 E N -0.172 119.979 120.200 -0.081 0.000 2.110 23 E HA -0.235 4.105 4.350 -0.016 0.000 0.193 23 E C 2.040 178.663 176.600 0.038 0.000 0.988 23 E CA 1.314 57.703 56.400 -0.018 0.000 0.804 23 E CB -1.766 27.918 29.700 -0.026 0.000 0.745 23 E HN 0.475 nan 8.360 nan 0.000 0.458 24 Y N 0.144 120.370 120.300 -0.123 0.000 2.092 24 Y HA -0.130 4.410 4.550 -0.016 0.000 0.282 24 Y C 2.639 178.528 175.900 -0.019 0.000 1.126 24 Y CA 1.449 59.500 58.100 -0.081 0.000 1.111 24 Y CB -0.252 38.140 38.460 -0.114 0.000 0.987 24 Y HN 0.116 nan 8.280 nan 0.000 0.489 25 V N 0.503 120.329 119.914 -0.146 0.000 2.317 25 V HA -0.389 3.722 4.120 -0.016 0.000 0.251 25 V C 2.712 178.771 176.094 -0.059 0.000 1.065 25 V CA 2.390 64.611 62.300 -0.131 0.000 1.049 25 V CB -1.058 30.819 31.823 0.090 0.000 0.651 25 V HN 0.699 nan 8.190 nan 0.000 0.450 26 S N -1.405 114.291 115.700 -0.007 0.000 2.387 26 S HA -0.211 4.249 4.470 -0.016 0.000 0.226 26 S C 2.046 176.641 174.600 -0.009 0.000 1.026 26 S CA 1.412 59.622 58.200 0.016 0.000 0.972 26 S CB -0.332 62.889 63.200 0.035 0.000 0.814 26 S HN 0.371 nan 8.310 nan 0.000 0.477 27 M N 1.390 120.979 119.600 -0.019 0.000 2.106 27 M HA -0.076 4.394 4.480 -0.016 0.000 0.259 27 M C 2.308 178.576 176.300 -0.055 0.000 1.068 27 M CA 1.321 56.607 55.300 -0.024 0.000 1.100 27 M CB -1.838 30.774 32.600 0.020 0.000 1.351 27 M HN 0.532 nan 8.290 nan 0.000 0.404 28 C N 0.353 119.589 119.300 -0.107 0.000 2.448 28 C HA -0.096 4.354 4.460 -0.016 0.000 0.280 28 C C 1.967 176.943 174.990 -0.023 0.000 1.398 28 C CA 0.432 59.395 59.018 -0.093 0.000 1.774 28 C CB -1.163 26.449 27.740 -0.214 0.000 1.888 28 C HN 0.496 nan 8.230 nan 0.000 0.519 29 D N 0.969 121.359 120.400 -0.016 0.000 2.317 29 D HA -0.050 4.581 4.640 -0.016 0.000 0.211 29 D C 2.116 178.416 176.300 -0.001 0.000 0.966 29 D CA 1.252 55.258 54.000 0.010 0.000 0.876 29 D CB -0.232 40.589 40.800 0.034 0.000 0.927 29 D HN 0.629 nan 8.370 nan 0.000 0.519 30 S N -0.223 115.465 115.700 -0.020 0.000 2.593 30 S HA 0.061 4.521 4.470 -0.016 0.000 0.217 30 S C 0.983 175.550 174.600 -0.055 0.000 0.966 30 S CA -0.319 57.862 58.200 -0.031 0.000 0.914 30 S CB -0.373 62.805 63.200 -0.036 0.000 0.776 30 S HN 0.084 nan 8.310 nan 0.000 0.523 31 L N 2.054 123.240 121.223 -0.062 0.000 2.500 31 L HA 0.325 4.656 4.340 -0.016 0.000 0.272 31 L C 1.747 178.578 176.870 -0.064 0.000 1.149 31 L CA -0.224 54.565 54.840 -0.084 0.000 0.897 31 L CB 0.144 42.145 42.059 -0.097 0.000 1.178 31 L HN 0.242 nan 8.230 nan 0.000 0.473 32 A N 4.369 127.145 122.820 -0.073 0.000 1.917 32 A HA -0.173 4.137 4.320 -0.016 0.000 0.219 32 A C 2.060 179.562 177.584 -0.136 0.000 1.182 32 A CA 1.464 53.449 52.037 -0.085 0.000 0.633 32 A CB -0.253 18.701 19.000 -0.077 0.000 0.819 32 A HN 0.730 nan 8.150 nan 0.000 0.448 33 K N -0.698 119.568 120.400 -0.224 0.000 2.486 33 K HA 0.069 4.380 4.320 -0.016 0.000 0.194 33 K C 0.020 176.539 176.600 -0.134 0.000 1.033 33 K CA 0.747 56.813 56.287 -0.368 0.000 1.004 33 K CB -0.232 31.699 32.500 -0.947 0.000 0.798 33 K HN 0.775 nan 8.250 nan 0.000 0.495 34 I N -0.960 119.595 120.570 -0.026 0.000 2.834 34 I HA 0.213 4.374 4.170 -0.016 0.000 0.276 34 I C -2.889 173.242 176.117 0.024 0.000 1.522 34 I CA -2.089 59.244 61.300 0.054 0.000 0.858 34 I CB 1.669 39.765 38.000 0.160 0.000 1.585 34 I HN -0.264 nan 8.210 nan 0.000 0.574 35 P HA 0.152 nan 4.420 nan 0.000 0.271 35 P C -0.024 177.270 177.300 -0.010 0.000 1.220 35 P CA 0.232 63.331 63.100 -0.002 0.000 0.768 35 P CB 1.141 32.839 31.700 -0.003 0.000 0.848 36 K N 0.327 120.723 120.400 -0.006 0.000 3.446 36 K HA -0.210 4.101 4.320 -0.016 0.000 0.312 36 K C 1.438 177.958 176.600 -0.134 0.000 1.329 36 K CA 0.783 57.042 56.287 -0.048 0.000 0.935 36 K CB -1.153 31.327 32.500 -0.033 0.000 1.281 36 K HN 0.394 nan 8.250 nan 0.000 0.457 37 R N 0.447 120.914 120.500 -0.054 0.000 2.090 37 R HA -0.011 4.319 4.340 -0.016 0.000 0.228 37 R C 2.171 178.482 176.300 0.018 0.000 1.110 37 R CA 1.521 57.593 56.100 -0.046 0.000 0.973 37 R CB -0.065 30.246 30.300 0.019 0.000 0.869 37 R HN 0.356 nan 8.270 nan 0.000 0.440 38 A N -0.159 122.705 122.820 0.073 0.000 1.872 38 A HA -0.080 4.230 4.320 -0.016 0.000 0.214 38 A C 2.146 179.817 177.584 0.145 0.000 1.187 38 A CA 1.423 53.539 52.037 0.131 0.000 0.614 38 A CB -0.623 18.415 19.000 0.065 0.000 0.826 38 A HN 0.325 nan 8.150 nan 0.000 0.442 39 S N -0.405 115.357 115.700 0.104 0.000 2.393 39 S HA -0.311 4.150 4.470 -0.016 0.000 0.235 39 S C 2.083 176.754 174.600 0.118 0.000 1.061 39 S CA 2.256 60.563 58.200 0.179 0.000 1.129 39 S CB -0.462 62.843 63.200 0.175 0.000 1.011 39 S HN 0.576 nan 8.310 nan 0.000 0.436 40 M N 0.207 119.659 119.600 -0.247 0.000 2.080 40 M HA -0.127 4.343 4.480 -0.016 0.000 0.260 40 M C 2.093 178.419 176.300 0.043 0.000 1.068 40 M CA 1.317 56.432 55.300 -0.309 0.000 1.109 40 M CB -0.593 31.736 32.600 -0.450 0.000 1.342 40 M HN 0.213 nan 8.290 nan 0.000 0.405 41 V N -0.551 119.411 119.914 0.079 0.000 2.223 41 V HA -0.323 3.788 4.120 -0.016 0.000 0.244 41 V C 2.266 178.470 176.094 0.183 0.000 1.045 41 V CA 2.540 64.926 62.300 0.142 0.000 1.000 41 V CB -1.198 30.787 31.823 0.269 0.000 0.635 41 V HN 0.502 nan 8.190 nan 0.000 0.445 42 H N 0.003 119.182 119.070 0.180 0.000 2.390 42 H HA -0.189 4.358 4.556 -0.016 0.000 0.298 42 H C 2.507 177.860 175.328 0.041 0.000 1.106 42 H CA 2.096 58.240 56.048 0.160 0.000 1.297 42 H CB -0.264 29.568 29.762 0.117 0.000 1.375 42 H HN 0.347 nan 8.280 nan 0.000 0.509 43 S N -0.888 114.848 115.700 0.060 0.000 2.356 43 S HA -0.114 4.346 4.470 -0.016 0.000 0.223 43 S C 2.068 176.597 174.600 -0.118 0.000 1.032 43 S CA 1.096 59.335 58.200 0.065 0.000 1.005 43 S CB -0.478 63.024 63.200 0.503 0.000 0.867 43 S HN 0.408 nan 8.310 nan 0.000 0.449 44 L N 1.379 122.555 121.223 -0.077 0.000 2.131 44 L HA 0.092 4.423 4.340 -0.016 0.000 0.210 44 L C 1.890 178.701 176.870 -0.098 0.000 1.092 44 L CA 1.443 56.149 54.840 -0.223 0.000 0.759 44 L CB -0.452 41.578 42.059 -0.049 0.000 0.903 44 L HN 0.385 nan 8.230 nan 0.000 0.435 45 I N -1.071 119.426 120.570 -0.121 0.000 2.233 45 I HA -0.253 3.908 4.170 -0.016 0.000 0.243 45 I C 2.450 178.440 176.117 -0.212 0.000 1.093 45 I CA 1.165 62.387 61.300 -0.131 0.000 1.380 45 I CB -0.224 37.680 38.000 -0.159 0.000 1.067 45 I HN 0.325 nan 8.210 nan 0.000 0.413 46 E N 1.095 120.996 120.200 -0.497 0.000 2.097 46 E HA -0.287 4.053 4.350 -0.016 0.000 0.196 46 E C 2.252 178.719 176.600 -0.221 0.000 1.000 46 E CA 1.502 57.522 56.400 -0.633 0.000 0.804 46 E CB -0.047 29.186 29.700 -0.778 0.000 0.740 46 E HN 0.502 nan 8.360 nan 0.000 0.454 47 A N -0.123 122.550 122.820 -0.245 0.000 1.933 47 A HA -0.175 4.136 4.320 -0.016 0.000 0.218 47 A C 1.596 179.041 177.584 -0.233 0.000 1.175 47 A CA 1.231 53.109 52.037 -0.265 0.000 0.628 47 A CB -0.648 18.022 19.000 -0.550 0.000 0.814 47 A HN 0.410 nan 8.150 nan 0.000 0.444 48 Y N -1.246 118.961 120.300 -0.155 0.000 2.471 48 Y HA 0.326 4.867 4.550 -0.015 0.000 0.286 48 Y C 1.695 177.566 175.900 -0.048 0.000 1.188 48 Y CA 0.239 58.282 58.100 -0.095 0.000 1.286 48 Y CB -0.114 38.286 38.460 -0.101 0.000 1.072 48 Y HN 0.516 nan 8.280 nan 0.000 0.517 49 A N -0.660 122.230 122.820 0.116 0.000 3.132 49 A HA -0.301 4.009 4.320 -0.016 0.000 0.266 49 A C 1.445 179.084 177.584 0.092 0.000 1.216 49 A CA 1.456 53.577 52.037 0.140 0.000 0.985 49 A CB -2.186 16.838 19.000 0.040 0.000 1.102 49 A HN 0.549 nan 8.150 nan 0.000 0.833 50 L N -0.237 121.045 121.223 0.098 0.000 2.265 50 L HA -0.194 4.136 4.340 -0.016 0.000 0.215 50 L C 2.591 179.436 176.870 -0.041 0.000 1.117 50 L CA 1.424 56.264 54.840 -0.001 0.000 0.782 50 L CB -0.837 41.196 42.059 -0.043 0.000 0.914 50 L HN 0.865 nan 8.230 nan 0.000 0.441 51 H N -0.049 118.904 119.070 -0.196 0.000 2.521 51 H HA -0.089 4.457 4.556 -0.016 0.000 0.286 51 H C 1.698 177.002 175.328 -0.040 0.000 1.034 51 H CA 0.905 56.838 56.048 -0.192 0.000 1.278 51 H CB -0.221 29.444 29.762 -0.161 0.000 1.386 51 H HN 0.260 nan 8.280 nan 0.000 0.567 52 K N 0.416 120.524 120.400 -0.487 0.000 2.365 52 K HA 0.024 4.334 4.320 -0.016 0.000 0.197 52 K C 1.656 178.171 176.600 -0.142 0.000 1.042 52 K CA 0.459 56.537 56.287 -0.349 0.000 0.987 52 K CB 0.351 32.636 32.500 -0.359 0.000 0.779 52 K HN 0.375 nan 8.250 nan 0.000 0.484 53 Q N -0.279 119.459 119.800 -0.103 0.000 2.320 53 Q HA 0.190 4.521 4.340 -0.016 0.000 0.201 53 Q C -0.247 175.737 176.000 -0.028 0.000 0.910 53 Q CA 0.207 55.977 55.803 -0.054 0.000 0.946 53 Q CB 0.453 29.162 28.738 -0.048 0.000 1.062 53 Q HN 0.196 nan 8.270 nan 0.000 0.503 54 M N -0.119 119.474 119.600 -0.012 0.000 2.591 54 M HA 0.418 4.888 4.480 -0.016 0.000 0.306 54 M C -0.460 175.890 176.300 0.084 0.000 1.190 54 M CA -0.980 54.345 55.300 0.042 0.000 0.889 54 M CB 2.261 34.899 32.600 0.064 0.000 1.728 54 M HN -0.177 nan 8.290 nan 0.000 0.458 55 R N 2.305 122.864 120.500 0.098 0.000 2.242 55 R HA 0.405 4.736 4.340 -0.016 0.000 0.334 55 R C -1.290 175.115 176.300 0.176 0.000 1.071 55 R CA -0.145 56.020 56.100 0.108 0.000 0.922 55 R CB -0.305 30.040 30.300 0.075 0.000 1.023 55 R HN 0.641 nan 8.270 nan 0.000 0.458 56 I N 4.707 125.406 120.570 0.215 0.000 2.452 56 I HA 0.063 4.224 4.170 -0.016 0.000 0.287 56 I C 0.097 176.314 176.117 0.167 0.000 1.079 56 I CA -0.191 61.284 61.300 0.292 0.000 1.387 56 I CB 1.253 39.496 38.000 0.404 0.000 1.404 56 I HN 0.098 nan 8.210 nan 0.000 0.522 57 V N 7.329 127.310 119.914 0.111 0.000 2.417 57 V HA 0.264 4.375 4.120 -0.016 0.000 0.291 57 V C 0.277 176.358 176.094 -0.022 0.000 1.024 57 V CA -0.987 61.333 62.300 0.034 0.000 0.861 57 V CB 1.677 33.505 31.823 0.009 0.000 0.985 57 V HN 0.589 nan 8.190 nan 0.000 0.436 58 K N 6.108 126.484 120.400 -0.040 0.000 2.368 58 K HA 0.313 4.624 4.320 -0.016 0.000 0.282 58 K C -2.349 174.171 176.600 -0.133 0.000 1.035 58 K CA -1.286 54.943 56.287 -0.096 0.000 0.973 58 K CB 1.061 33.514 32.500 -0.078 0.000 0.957 58 K HN 0.418 nan 8.250 nan 0.000 0.474 59 P HA 0.151 nan 4.420 nan 0.000 0.285 59 P C -0.667 176.509 177.300 -0.206 0.000 1.259 59 P CA -0.366 62.569 63.100 -0.275 0.000 0.794 59 P CB 0.908 32.270 31.700 -0.563 0.000 0.940 60 K N 2.067 122.374 120.400 -0.154 0.000 2.138 60 K HA 0.372 4.682 4.320 -0.016 0.000 0.251 60 K C 0.175 176.704 176.600 -0.119 0.000 1.015 60 K CA -0.507 55.715 56.287 -0.109 0.000 0.917 60 K CB -0.192 32.265 32.500 -0.072 0.000 1.021 60 K HN 0.427 nan 8.250 nan 0.000 0.485 61 V N 0.747 120.607 119.914 -0.089 0.000 2.455 61 V HA 0.494 4.605 4.120 -0.016 0.000 0.273 61 V C 0.861 176.910 176.094 -0.074 0.000 1.045 61 V CA -1.099 61.146 62.300 -0.091 0.000 0.976 61 V CB 0.233 32.011 31.823 -0.074 0.000 0.993 61 V HN 0.973 nan 8.190 nan 0.000 0.475 62 A N 4.606 127.375 122.820 -0.085 0.000 2.476 62 A HA 0.438 4.749 4.320 -0.016 0.000 0.275 62 A C 0.965 178.525 177.584 -0.041 0.000 1.133 62 A CA 0.283 52.290 52.037 -0.049 0.000 0.797 62 A CB -0.307 18.672 19.000 -0.035 0.000 1.081 62 A HN 1.292 nan 8.150 nan 0.000 0.510 63 S N 3.382 119.079 115.700 -0.004 0.000 2.573 63 S HA 0.126 4.586 4.470 -0.016 0.000 0.277 63 S C 1.245 175.874 174.600 0.050 0.000 1.346 63 S CA 0.304 58.516 58.200 0.020 0.000 1.034 63 S CB 0.224 63.440 63.200 0.027 0.000 0.879 63 S HN 0.862 nan 8.310 nan 0.000 0.528 64 M N 2.869 122.518 119.600 0.082 0.000 2.113 64 M HA -0.160 4.311 4.480 -0.016 0.000 0.255 64 M C 2.370 178.733 176.300 0.105 0.000 1.073 64 M CA 2.906 58.279 55.300 0.122 0.000 1.091 64 M CB -1.852 30.822 32.600 0.123 0.000 1.309 64 M HN 1.022 nan 8.290 nan 0.000 0.407 65 E N -0.417 119.832 120.200 0.081 0.000 2.031 65 E HA -0.246 4.095 4.350 -0.016 0.000 0.193 65 E C 1.952 178.604 176.600 0.086 0.000 0.994 65 E CA 1.840 58.286 56.400 0.077 0.000 0.800 65 E CB -1.240 28.495 29.700 0.058 0.000 0.752 65 E HN 0.815 nan 8.360 nan 0.000 0.447 66 E N -0.690 119.555 120.200 0.076 0.000 2.114 66 E HA -0.199 4.142 4.350 -0.016 0.000 0.199 66 E C 2.249 178.921 176.600 0.120 0.000 1.008 66 E CA 1.810 58.259 56.400 0.081 0.000 0.810 66 E CB -0.211 29.522 29.700 0.056 0.000 0.739 66 E HN 0.587 nan 8.360 nan 0.000 0.456 67 M N -0.736 118.946 119.600 0.138 0.000 2.288 67 M HA -0.024 4.447 4.480 -0.016 0.000 0.266 67 M C 2.187 178.644 176.300 0.261 0.000 1.072 67 M CA 0.887 56.319 55.300 0.219 0.000 1.132 67 M CB 0.200 32.914 32.600 0.190 0.000 1.386 67 M HN 0.090 nan 8.290 nan 0.000 0.432 68 A N 0.295 123.225 122.820 0.183 0.000 2.168 68 A HA -0.015 4.295 4.320 -0.016 0.000 0.215 68 A C 2.229 179.886 177.584 0.123 0.000 1.152 68 A CA 1.795 53.924 52.037 0.153 0.000 0.716 68 A CB -1.431 17.637 19.000 0.113 0.000 0.794 68 A HN 0.572 nan 8.150 nan 0.000 0.465 69 T N -1.583 113.054 114.554 0.138 0.000 2.680 69 T HA -0.223 4.117 4.350 -0.016 0.000 0.268 69 T C 1.606 176.396 174.700 0.152 0.000 1.033 69 T CA 2.209 64.388 62.100 0.131 0.000 1.152 69 T CB -0.348 68.605 68.868 0.142 0.000 0.859 69 T HN 0.620 nan 8.240 nan 0.000 0.452 70 F N -0.163 119.766 119.950 -0.035 0.000 2.581 70 F HA 0.281 4.798 4.527 -0.015 0.000 0.278 70 F C 0.394 176.064 175.800 -0.217 0.000 1.000 70 F CA -0.782 57.111 58.000 -0.179 0.000 1.230 70 F CB 0.736 39.567 39.000 -0.283 0.000 1.008 70 F HN 0.152 nan 8.300 nan 0.000 0.695 71 H N 2.186 121.177 119.070 -0.132 0.000 2.668 71 H HA 0.206 4.753 4.556 -0.016 0.000 0.303 71 H C 0.293 175.592 175.328 -0.049 0.000 1.074 71 H CA 0.348 56.286 56.048 -0.183 0.000 1.406 71 H CB 0.718 30.565 29.762 0.142 0.000 1.442 71 H HN 0.108 nan 8.280 nan 0.000 0.482 72 T N 0.244 114.793 114.554 -0.008 0.000 2.793 72 T HA -0.087 4.253 4.350 -0.016 0.000 0.289 72 T C 1.264 176.055 174.700 0.151 0.000 0.956 72 T CA -0.505 61.618 62.100 0.038 0.000 1.177 72 T CB 0.458 69.320 68.868 -0.011 0.000 0.897 72 T HN 0.565 nan 8.240 nan 0.000 0.533 73 D N 3.099 123.570 120.400 0.120 0.000 2.220 73 D HA -0.269 4.361 4.640 -0.016 0.000 0.198 73 D C 2.036 178.407 176.300 0.118 0.000 1.001 73 D CA 1.688 55.761 54.000 0.121 0.000 0.875 73 D CB -0.148 40.700 40.800 0.081 0.000 0.921 73 D HN 0.856 nan 8.370 nan 0.000 0.454 74 A N 0.414 123.323 122.820 0.149 0.000 1.859 74 A HA -0.267 4.043 4.320 -0.016 0.000 0.217 74 A C 2.120 179.732 177.584 0.046 0.000 1.198 74 A CA 1.782 53.918 52.037 0.166 0.000 0.629 74 A CB -1.387 17.799 19.000 0.310 0.000 0.830 74 A HN 0.422 nan 8.150 nan 0.000 0.446 75 Y N 0.702 121.000 120.300 -0.004 0.000 1.997 75 Y HA -0.284 4.257 4.550 -0.015 0.000 0.265 75 Y C 1.995 177.813 175.900 -0.136 0.000 1.193 75 Y CA 2.306 60.297 58.100 -0.182 0.000 1.106 75 Y CB -0.705 37.815 38.460 0.099 0.000 0.940 75 Y HN 0.235 nan 8.280 nan 0.000 0.494 76 L N -0.041 121.202 121.223 0.033 0.000 2.549 76 L HA -0.195 4.135 4.340 -0.016 0.000 0.230 76 L C 2.283 179.115 176.870 -0.064 0.000 1.162 76 L CA 1.091 55.939 54.840 0.014 0.000 0.834 76 L CB -0.500 41.666 42.059 0.179 0.000 0.947 76 L HN 0.438 nan 8.230 nan 0.000 0.452 77 Q N -1.236 118.481 119.800 -0.138 0.000 2.390 77 Q HA -0.114 4.216 4.340 -0.016 0.000 0.216 77 Q C 2.017 177.844 176.000 -0.287 0.000 0.916 77 Q CA 0.444 56.126 55.803 -0.202 0.000 0.911 77 Q CB 0.279 28.958 28.738 -0.099 0.000 1.035 77 Q HN 0.518 nan 8.270 nan 0.000 0.541 78 H N 0.633 119.445 119.070 -0.430 0.000 2.293 78 H HA -0.131 4.415 4.556 -0.016 0.000 0.300 78 H C 1.825 176.908 175.328 -0.407 0.000 1.082 78 H CA 1.675 57.434 56.048 -0.482 0.000 1.308 78 H CB -0.218 28.950 29.762 -0.989 0.000 1.375 78 H HN 0.157 nan 8.280 nan 0.000 0.495 79 L N 0.427 121.354 121.223 -0.493 0.000 2.447 79 L HA -0.165 4.166 4.340 -0.016 0.000 0.225 79 L C 2.503 179.149 176.870 -0.373 0.000 1.148 79 L CA 1.629 56.237 54.840 -0.388 0.000 0.808 79 L CB -0.415 41.452 42.059 -0.320 0.000 0.928 79 L HN 0.548 nan 8.230 nan 0.000 0.448 80 Q N -1.192 118.231 119.800 -0.629 0.000 2.134 80 Q HA -0.140 4.191 4.340 -0.016 0.000 0.195 80 Q C 2.191 177.879 176.000 -0.519 0.000 0.958 80 Q CA 0.707 55.946 55.803 -0.941 0.000 0.840 80 Q CB 0.073 27.954 28.738 -1.429 0.000 0.918 80 Q HN 0.382 nan 8.270 nan 0.000 0.467 81 K N -0.089 120.052 120.400 -0.431 0.000 2.002 81 K HA -0.121 4.190 4.320 -0.016 0.000 0.209 81 K C 2.091 178.526 176.600 -0.274 0.000 1.048 81 K CA 1.403 57.511 56.287 -0.299 0.000 0.930 81 K CB -0.224 32.127 32.500 -0.249 0.000 0.714 81 K HN 0.095 nan 8.250 nan 0.000 0.438 82 V N 1.245 120.933 119.914 -0.376 0.000 2.282 82 V HA -0.269 3.842 4.120 -0.016 0.000 0.249 82 V C 2.212 178.196 176.094 -0.182 0.000 1.057 82 V CA 2.269 64.387 62.300 -0.303 0.000 1.032 82 V CB -0.463 31.087 31.823 -0.455 0.000 0.645 82 V HN 0.455 nan 8.190 nan 0.000 0.447 83 S N -0.688 114.903 115.700 -0.181 0.000 2.660 83 S HA 0.082 4.543 4.470 -0.016 0.000 0.228 83 S C 0.726 175.276 174.600 -0.083 0.000 0.966 83 S CA 1.035 59.177 58.200 -0.096 0.000 0.940 83 S CB -0.547 62.638 63.200 -0.024 0.000 0.773 83 S HN 0.780 nan 8.310 nan 0.000 0.535 92 D N 0.242 120.739 120.400 0.162 0.000 2.363 92 D HA 0.371 5.002 4.640 -0.016 0.000 0.214 92 D C 1.400 177.838 176.300 0.229 0.000 1.093 92 D CA 1.055 55.172 54.000 0.196 0.000 0.837 92 D CB 0.083 41.069 40.800 0.311 0.000 0.948 92 D HN 0.259 nan 8.370 nan 0.000 0.507 93 S N 0.086 115.936 115.700 0.251 0.000 2.425 93 S HA 0.053 4.513 4.470 -0.016 0.000 0.225 93 S C 1.919 176.607 174.600 0.148 0.000 1.024 93 S CA 0.600 58.965 58.200 0.276 0.000 0.951 93 S CB -0.093 63.251 63.200 0.241 0.000 0.796 93 S HN 0.626 nan 8.310 nan 0.000 0.498 94 I N 2.396 123.011 120.570 0.075 0.000 2.716 94 I HA 0.088 4.248 4.170 -0.016 0.000 0.259 94 I C 2.680 178.781 176.117 -0.026 0.000 1.172 94 I CA 1.146 62.466 61.300 0.033 0.000 1.478 94 I CB -1.169 36.844 38.000 0.021 0.000 1.104 94 I HN 0.241 nan 8.210 nan 0.000 0.439 95 E N 1.021 121.159 120.200 -0.104 0.000 2.012 95 E HA -0.220 4.120 4.350 -0.016 0.000 0.197 95 E C 1.409 177.843 176.600 -0.276 0.000 1.007 95 E CA 1.632 57.873 56.400 -0.266 0.000 0.816 95 E CB -1.612 27.804 29.700 -0.474 0.000 0.762 95 E HN 0.667 nan 8.360 nan 0.000 0.451 96 Y N 0.687 120.929 120.300 -0.097 0.000 2.715 96 Y HA 0.341 4.882 4.550 -0.016 0.000 0.368 96 Y C 2.036 178.006 175.900 0.118 0.000 1.125 96 Y CA 0.459 58.569 58.100 0.018 0.000 1.447 96 Y CB -0.731 37.689 38.460 -0.066 0.000 1.438 96 Y HN 0.475 nan 8.280 nan 0.000 0.472 97 G N -0.756 108.111 108.800 0.112 0.000 2.270 97 G HA2 -0.362 3.588 3.960 -0.016 0.000 0.268 97 G HA3 -0.362 3.588 3.960 -0.016 0.000 0.268 97 G C 0.242 175.200 174.900 0.096 0.000 0.982 97 G CA 0.157 45.308 45.100 0.086 0.000 0.628 97 G HN 0.249 nan 8.290 nan 0.000 0.544 98 L N 0.826 122.139 121.223 0.149 0.000 2.506 98 L HA 0.544 4.874 4.340 -0.016 0.000 0.281 98 L C 1.295 178.216 176.870 0.086 0.000 1.228 98 L CA 1.799 56.709 54.840 0.117 0.000 0.850 98 L CB 0.793 42.969 42.059 0.195 0.000 1.110 98 L HN 0.666 nan 8.230 nan 0.000 0.496 99 G N 0.789 109.630 108.800 0.069 0.000 2.635 99 G HA2 0.069 4.020 3.960 -0.016 0.000 0.194 99 G HA3 0.069 4.020 3.960 -0.016 0.000 0.194 99 G C -0.253 174.725 174.900 0.130 0.000 1.198 99 G CA 0.065 45.220 45.100 0.092 0.000 0.972 99 G HN 0.373 nan 8.290 nan 0.000 0.520 100 Y N 1.060 121.366 120.300 0.009 0.000 2.184 100 Y HA 0.046 4.586 4.550 -0.016 0.000 0.290 100 Y C 2.399 178.310 175.900 0.017 0.000 1.129 100 Y CA 2.515 60.619 58.100 0.006 0.000 1.144 100 Y CB -0.250 38.209 38.460 -0.002 0.000 0.995 100 Y HN 0.321 nan 8.280 nan 0.000 0.513 101 D N -0.604 119.706 120.400 -0.151 0.000 2.182 101 D HA -0.130 4.500 4.640 -0.016 0.000 0.201 101 D C 0.155 176.429 176.300 -0.044 0.000 0.986 101 D CA 1.238 55.172 54.000 -0.111 0.000 0.847 101 D CB -0.276 40.442 40.800 -0.136 0.000 0.942 101 D HN 0.204 nan 8.370 nan 0.000 0.467 102 C N 2.431 121.674 119.300 -0.096 0.000 2.814 102 C HA 0.297 4.748 4.460 -0.016 0.000 0.269 102 C C -2.104 172.879 174.990 -0.012 0.000 1.090 102 C CA -1.601 57.299 59.018 -0.197 0.000 1.492 102 C CB 0.957 28.434 27.740 -0.438 0.000 1.825 102 C HN 0.142 nan 8.230 nan 0.000 0.442 103 P HA 0.113 nan 4.420 nan 0.000 0.273 103 P C 0.078 177.503 177.300 0.207 0.000 1.258 103 P CA 0.305 63.483 63.100 0.129 0.000 0.802 103 P CB 0.842 32.599 31.700 0.093 0.000 1.040 104 A N -0.757 122.147 122.820 0.140 0.000 2.701 104 A HA 0.180 4.491 4.320 -0.016 0.000 0.297 104 A C 0.759 178.372 177.584 0.047 0.000 1.197 104 A CA -0.100 52.008 52.037 0.118 0.000 0.963 104 A CB -1.077 17.979 19.000 0.093 0.000 1.175 104 A HN 0.495 nan 8.150 nan 0.000 0.531 105 T N 1.423 116.000 114.554 0.037 0.000 2.704 105 T HA 0.291 4.631 4.350 -0.016 0.000 0.271 105 T C 0.413 175.091 174.700 -0.037 0.000 1.000 105 T CA 0.771 62.865 62.100 -0.008 0.000 1.216 105 T CB -0.421 68.431 68.868 -0.025 0.000 0.961 105 T HN 0.834 nan 8.240 nan 0.000 0.515 106 E N 3.805 123.986 120.200 -0.032 0.000 2.238 106 E HA 0.445 4.785 4.350 -0.016 0.000 0.264 106 E C 0.477 177.054 176.600 -0.038 0.000 1.136 106 E CA -0.200 56.176 56.400 -0.040 0.000 0.929 106 E CB 0.004 nan 29.700 nan 0.000 1.010 106 E HN 1.038 nan 8.360 nan 0.000 0.440 107 G N 1.560 110.333 108.800 -0.045 0.000 2.805 107 G HA2 0.449 4.400 3.960 -0.016 0.000 0.283 107 G HA3 0.449 4.400 3.960 -0.016 0.000 0.283 107 G C 0.625 175.478 174.900 -0.078 0.000 1.508 107 G CA -0.243 44.831 45.100 -0.045 0.000 1.042 107 G HN 0.661 nan 8.290 nan 0.000 0.543 108 I N 1.444 121.933 120.570 -0.135 0.000 2.614 108 I HA 0.039 4.200 4.170 -0.016 0.000 0.258 108 I C 2.161 178.155 176.117 -0.205 0.000 1.189 108 I CA 0.385 61.511 61.300 -0.290 0.000 1.462 108 I CB -0.338 37.337 38.000 -0.541 0.000 1.092 108 I HN 0.444 nan 8.210 nan 0.000 0.442 109 F N 2.731 122.549 119.950 -0.220 0.000 2.126 109 F HA -0.265 4.252 4.527 -0.016 0.000 0.299 109 F C 2.112 177.831 175.800 -0.136 0.000 1.096 109 F CA 1.864 59.755 58.000 -0.182 0.000 1.255 109 F CB -0.408 38.494 39.000 -0.163 0.000 0.997 109 F HN 0.111 nan 8.300 nan 0.000 0.479 110 D N -0.825 119.474 120.400 -0.169 0.000 2.183 110 D HA -0.200 4.431 4.640 -0.016 0.000 0.203 110 D C 2.612 178.798 176.300 -0.190 0.000 0.969 110 D CA 1.686 55.551 54.000 -0.225 0.000 0.842 110 D CB -0.861 39.891 40.800 -0.081 0.000 0.957 110 D HN 0.504 nan 8.370 nan 0.000 0.484 111 Y N 1.514 121.705 120.300 -0.181 0.000 2.089 111 Y HA -0.001 4.539 4.550 -0.016 0.000 0.282 111 Y C 2.844 178.650 175.900 -0.156 0.000 1.139 111 Y CA 1.743 59.742 58.100 -0.168 0.000 1.123 111 Y CB -1.200 37.105 38.460 -0.258 0.000 0.980 111 Y HN 0.166 nan 8.280 nan 0.000 0.493 112 A N 0.649 123.329 122.820 -0.235 0.000 1.908 112 A HA 0.041 4.351 4.320 -0.016 0.000 0.218 112 A C 2.581 180.094 177.584 -0.118 0.000 1.181 112 A CA 2.423 54.371 52.037 -0.148 0.000 0.627 112 A CB -1.343 17.572 19.000 -0.142 0.000 0.818 112 A HN 1.501 nan 8.150 nan 0.000 0.445 113 A N -0.918 121.749 122.820 -0.255 0.000 2.172 113 A HA 0.313 4.624 4.320 -0.016 0.000 0.216 113 A C 2.176 179.676 177.584 -0.141 0.000 1.154 113 A CA 1.651 53.527 52.037 -0.267 0.000 0.701 113 A CB -0.558 18.128 19.000 -0.524 0.000 0.789 113 A HN 0.967 nan 8.150 nan 0.000 0.465 114 A N -0.202 122.579 122.820 -0.064 0.000 1.997 114 A HA 0.198 4.508 4.320 -0.016 0.000 0.212 114 A C 1.884 179.520 177.584 0.087 0.000 1.178 114 A CA 0.850 52.894 52.037 0.012 0.000 0.698 114 A CB -0.190 18.905 19.000 0.159 0.000 0.842 114 A HN 0.387 nan 8.150 nan 0.000 0.458 115 I N 0.161 120.849 120.570 0.197 0.000 2.233 115 I HA -0.112 4.049 4.170 -0.016 0.000 0.243 115 I C 2.638 178.859 176.117 0.174 0.000 1.093 115 I CA 1.619 63.094 61.300 0.292 0.000 1.380 115 I CB -1.996 36.229 38.000 0.375 0.000 1.067 115 I HN 0.289 nan 8.210 nan 0.000 0.413 116 G N 1.372 110.249 108.800 0.129 0.000 2.459 116 G HA2 -0.190 3.760 3.960 -0.016 0.000 0.217 116 G HA3 -0.190 3.760 3.960 -0.016 0.000 0.217 116 G C 1.773 176.690 174.900 0.030 0.000 1.183 116 G CA 0.989 46.154 45.100 0.109 0.000 0.776 116 G HN 0.470 nan 8.290 nan 0.000 0.552 117 G N 1.152 109.934 108.800 -0.031 0.000 2.469 117 G HA2 -0.014 3.936 3.960 -0.016 0.000 0.219 117 G HA3 -0.014 3.936 3.960 -0.016 0.000 0.219 117 G C 2.065 176.878 174.900 -0.145 0.000 1.150 117 G CA 1.737 46.785 45.100 -0.087 0.000 0.763 117 G HN 0.697 nan 8.290 nan 0.000 0.561 118 A N 0.262 122.942 122.820 -0.233 0.000 1.858 118 A HA -0.034 4.277 4.320 -0.016 0.000 0.216 118 A C 2.546 180.050 177.584 -0.134 0.000 1.190 118 A CA 2.552 54.395 52.037 -0.323 0.000 0.617 118 A CB -1.070 17.602 19.000 -0.546 0.000 0.827 118 A HN 0.300 nan 8.150 nan 0.000 0.443 119 T N 0.201 114.732 114.554 -0.038 0.000 2.788 119 T HA -0.085 4.256 4.350 -0.016 0.000 0.268 119 T C 1.754 176.450 174.700 -0.007 0.000 1.044 119 T CA 1.540 63.637 62.100 -0.005 0.000 1.139 119 T CB -0.401 68.500 68.868 0.054 0.000 0.867 119 T HN 0.396 nan 8.240 nan 0.000 0.454 120 I N 1.240 121.808 120.570 -0.003 0.000 2.252 120 I HA -0.157 4.004 4.170 -0.016 0.000 0.245 120 I C 2.712 178.820 176.117 -0.015 0.000 1.102 120 I CA 1.094 62.397 61.300 0.006 0.000 1.385 120 I CB -0.607 37.403 38.000 0.017 0.000 1.064 120 I HN 0.218 nan 8.210 nan 0.000 0.414 121 T N 0.788 115.313 114.554 -0.049 0.000 2.684 121 T HA -0.226 4.115 4.350 -0.016 0.000 0.267 121 T C 2.086 176.759 174.700 -0.044 0.000 1.036 121 T CA 1.522 63.588 62.100 -0.057 0.000 1.148 121 T CB -0.501 68.306 68.868 -0.101 0.000 0.863 121 T HN 0.471 nan 8.240 nan 0.000 0.436 122 A N 1.604 124.390 122.820 -0.057 0.000 1.883 122 A HA 0.091 4.402 4.320 -0.016 0.000 0.217 122 A C 2.674 180.244 177.584 -0.024 0.000 1.186 122 A CA 1.984 53.990 52.037 -0.051 0.000 0.624 122 A CB -1.183 17.771 19.000 -0.076 0.000 0.822 122 A HN 0.537 nan 8.150 nan 0.000 0.444 123 A N -1.425 121.389 122.820 -0.010 0.000 1.969 123 A HA -0.145 4.165 4.320 -0.016 0.000 0.218 123 A C 2.125 179.737 177.584 0.047 0.000 1.169 123 A CA 2.032 54.079 52.037 0.016 0.000 0.635 123 A CB -0.420 18.596 19.000 0.028 0.000 0.810 123 A HN 0.502 nan 8.150 nan 0.000 0.445 124 Q N -0.019 119.800 119.800 0.032 0.000 2.079 124 Q HA -0.138 4.193 4.340 -0.016 0.000 0.200 124 Q C 2.033 178.059 176.000 0.043 0.000 0.974 124 Q CA 2.160 57.986 55.803 0.039 0.000 0.840 124 Q CB -1.128 27.620 28.738 0.018 0.000 0.898 124 Q HN 0.679 nan 8.270 nan 0.000 0.430 125 C N -0.085 119.232 119.300 0.029 0.000 2.413 125 C HA -0.134 4.316 4.460 -0.016 0.000 0.277 125 C C 2.418 177.444 174.990 0.059 0.000 1.228 125 C CA 0.502 59.540 59.018 0.033 0.000 1.731 125 C CB -1.332 26.418 27.740 0.017 0.000 2.042 125 C HN 0.450 nan 8.230 nan 0.000 0.468 126 L N 1.335 122.599 121.223 0.067 0.000 2.079 126 L HA -0.120 4.211 4.340 -0.016 0.000 0.210 126 L C 2.271 179.289 176.870 0.247 0.000 1.081 126 L CA 2.008 56.916 54.840 0.114 0.000 0.752 126 L CB -1.258 40.830 42.059 0.049 0.000 0.896 126 L HN 0.559 nan 8.230 nan 0.000 0.433 127 I N -4.609 116.094 120.570 0.222 0.000 3.226 127 I HA 0.027 4.188 4.170 -0.016 0.000 0.277 127 I C 1.463 177.624 176.117 0.073 0.000 1.243 127 I CA 0.822 62.248 61.300 0.208 0.000 1.459 127 I CB -0.348 37.760 38.000 0.180 0.000 1.093 127 I HN -0.051 nan 8.210 nan 0.000 0.453 128 D N 1.839 122.278 120.400 0.065 0.000 2.347 128 D HA 0.112 4.742 4.640 -0.016 0.000 0.213 128 D C 1.856 178.177 176.300 0.035 0.000 0.985 128 D CA 1.253 55.273 54.000 0.033 0.000 0.879 128 D CB 0.333 41.150 40.800 0.028 0.000 0.919 128 D HN 0.601 nan 8.370 nan 0.000 0.526 129 G N 1.250 110.089 108.800 0.064 0.000 2.136 129 G HA2 -0.366 3.584 3.960 -0.016 0.000 0.242 129 G HA3 -0.366 3.584 3.960 -0.016 0.000 0.242 129 G C 0.933 175.863 174.900 0.051 0.000 0.989 129 G CA 0.602 45.740 45.100 0.064 0.000 0.682 129 G HN 0.330 nan 8.290 nan 0.000 0.522 130 M N -0.222 119.406 119.600 0.047 0.000 2.446 130 M HA 0.161 4.632 4.480 -0.016 0.000 0.263 130 M C 1.299 177.621 176.300 0.036 0.000 1.066 130 M CA 2.096 57.418 55.300 0.037 0.000 1.087 130 M CB -0.127 32.492 32.600 0.032 0.000 1.406 130 M HN 1.040 nan 8.290 nan 0.000 0.459 131 C N -4.394 114.931 119.300 0.042 0.000 3.253 131 C HA 0.278 4.728 4.460 -0.016 0.000 0.342 131 C C 0.700 175.712 174.990 0.037 0.000 1.306 131 C CA -1.420 57.618 59.018 0.033 0.000 1.207 131 C CB 1.258 29.012 27.740 0.023 0.000 1.479 131 C HN 0.372 nan 8.230 nan 0.000 0.469 132 K N 0.130 120.545 120.400 0.025 0.000 2.167 132 K HA 0.332 4.642 4.320 -0.016 0.000 0.203 132 K C 0.072 176.668 176.600 -0.007 0.000 1.052 132 K CA 1.303 57.601 56.287 0.019 0.000 0.956 132 K CB 0.175 32.684 32.500 0.014 0.000 0.735 132 K HN 0.613 nan 8.250 nan 0.000 0.451 133 V N 0.606 120.510 119.914 -0.017 0.000 2.760 133 V HA 0.585 4.695 4.120 -0.016 0.000 0.309 133 V C -1.381 174.685 176.094 -0.048 0.000 1.077 133 V CA -0.925 61.348 62.300 -0.045 0.000 0.910 133 V CB 1.698 33.491 31.823 -0.050 0.000 1.008 133 V HN 0.198 nan 8.190 nan 0.000 0.424 134 A N 5.605 128.377 122.820 -0.080 0.000 2.393 134 A HA 0.944 5.254 4.320 -0.016 0.000 0.306 134 A C -1.101 176.382 177.584 -0.169 0.000 1.050 134 A CA -0.516 51.470 52.037 -0.085 0.000 0.724 134 A CB 1.228 20.189 19.000 -0.064 0.000 1.248 134 A HN 0.731 nan 8.150 nan 0.000 0.424 135 I N 1.772 122.232 120.570 -0.184 0.000 2.474 135 I HA 0.396 4.557 4.170 -0.016 0.000 0.294 135 I C 0.163 176.061 176.117 -0.365 0.000 1.005 135 I CA -0.350 60.714 61.300 -0.393 0.000 1.113 135 I CB 2.039 39.798 38.000 -0.401 0.000 1.289 135 I HN 0.821 nan 8.210 nan 0.000 0.436 136 N N 5.121 123.532 118.700 -0.482 0.000 2.711 136 N HA 0.163 4.893 4.740 -0.016 0.000 0.263 136 N C 0.404 175.765 175.510 -0.249 0.000 1.667 136 N CA -0.385 52.511 53.050 -0.256 0.000 0.785 136 N CB 0.533 38.954 38.487 -0.111 0.000 1.231 136 N HN 0.664 nan 8.380 nan 0.000 0.503 137 W N 0.756 121.956 121.300 -0.167 0.000 2.305 137 W HA -0.203 4.446 4.660 -0.017 0.000 0.308 137 W C 2.225 178.536 176.519 -0.347 0.000 1.226 137 W CA 0.606 57.674 57.345 -0.462 0.000 1.253 137 W CB -0.093 29.201 29.460 -0.277 0.000 1.146 137 W HN 0.345 nan 8.180 nan 0.000 0.507 138 S N -0.276 115.531 115.700 0.178 0.000 2.493 138 S HA -0.011 4.450 4.470 -0.016 0.000 0.243 138 S C 1.141 175.934 174.600 0.322 0.000 0.991 138 S CA 0.828 59.164 58.200 0.228 0.000 0.957 138 S CB -0.710 62.526 63.200 0.060 0.000 0.756 138 S HN 0.299 nan 8.310 nan 0.000 0.521 139 G N -1.032 107.839 108.800 0.118 0.000 2.642 139 G HA2 0.514 4.464 3.960 -0.016 0.000 0.291 139 G HA3 0.514 4.464 3.960 -0.016 0.000 0.291 139 G C 0.458 175.079 174.900 -0.466 0.000 1.345 139 G CA -0.173 44.953 45.100 0.043 0.000 1.043 139 G HN 0.678 nan 8.290 nan 0.000 0.528 140 G N -2.371 106.181 108.800 -0.414 0.000 2.181 140 G HA2 -0.170 3.781 3.960 -0.016 0.000 0.152 140 G HA3 -0.170 3.781 3.960 -0.016 0.000 0.152 140 G C -0.099 174.465 174.900 -0.560 0.000 1.026 140 G CA -0.231 44.600 45.100 -0.449 0.000 0.699 140 G HN 0.555 nan 8.290 nan 0.000 0.497 141 W N 2.001 123.382 121.300 0.135 0.000 1.864 141 W HA 0.460 5.112 4.660 -0.015 0.000 0.425 141 W C 1.537 178.209 176.519 0.253 0.000 0.791 141 W CA -0.375 57.096 57.345 0.209 0.000 1.650 141 W CB -0.538 29.078 29.460 0.261 0.000 1.791 141 W HN 0.597 nan 8.180 nan 0.000 0.266 142 H N -1.700 117.436 119.070 0.111 0.000 2.572 142 H HA 0.090 4.636 4.556 -0.016 0.000 0.278 142 H C 0.753 176.059 175.328 -0.037 0.000 1.050 142 H CA 0.116 56.159 56.048 -0.008 0.000 1.168 142 H CB 0.164 29.918 29.762 -0.013 0.000 1.316 142 H HN 0.398 nan 8.280 nan 0.000 0.610 143 H N 0.850 120.137 119.070 0.361 0.000 2.521 143 H HA 0.348 4.894 4.556 -0.016 0.000 0.267 143 H C 1.211 176.672 175.328 0.222 0.000 0.963 143 H CA 0.371 56.548 56.048 0.216 0.000 1.175 143 H CB -0.063 29.867 29.762 0.280 0.000 1.450 143 H HN 0.447 nan 8.280 nan 0.000 0.472 144 A N 3.533 126.610 122.820 0.428 0.000 2.567 144 A HA 0.092 4.402 4.320 -0.016 0.000 0.240 144 A C 0.584 178.399 177.584 0.384 0.000 1.053 144 A CA 0.238 52.499 52.037 0.375 0.000 0.755 144 A CB 0.202 19.470 19.000 0.446 0.000 0.978 144 A HN 0.152 nan 8.150 nan 0.000 0.507 145 K N 1.756 122.292 120.400 0.226 0.000 2.148 145 K HA 0.188 4.499 4.320 -0.016 0.000 0.239 145 K C 1.214 177.762 176.600 -0.087 0.000 1.018 145 K CA -0.194 56.170 56.287 0.128 0.000 0.923 145 K CB 0.769 33.277 32.500 0.013 0.000 1.117 145 K HN 0.790 nan 8.250 nan 0.000 0.477 146 K N 0.154 120.299 120.400 -0.425 0.000 2.063 146 K HA -0.191 4.119 4.320 -0.016 0.000 0.208 146 K C 0.656 176.959 176.600 -0.494 0.000 1.048 146 K CA 2.319 58.044 56.287 -0.936 0.000 0.928 146 K CB -0.123 31.832 32.500 -0.907 0.000 0.713 146 K HN 0.561 nan 8.250 nan 0.000 0.442 147 D N -0.543 119.627 120.400 -0.384 0.000 2.433 147 D HA 0.109 4.740 4.640 -0.016 0.000 0.211 147 D C -0.261 175.715 176.300 -0.540 0.000 1.114 147 D CA -0.183 53.591 54.000 -0.377 0.000 0.837 147 D CB 0.316 41.020 40.800 -0.159 0.000 0.984 147 D HN 0.283 nan 8.370 nan 0.000 0.505 148 E N 0.075 119.987 120.200 -0.481 0.000 2.272 148 E HA 0.624 4.964 4.350 -0.016 0.000 0.269 148 E C -1.074 175.465 176.600 -0.102 0.000 0.877 148 E CA -1.151 55.113 56.400 -0.226 0.000 0.755 148 E CB 2.544 32.191 29.700 -0.088 0.000 1.192 148 E HN 0.153 nan 8.360 nan 0.000 0.422 149 A N 1.911 124.798 122.820 0.112 0.000 2.425 149 A HA 0.499 4.810 4.320 -0.016 0.000 0.249 149 A C -0.106 177.509 177.584 0.051 0.000 1.084 149 A CA 0.059 52.167 52.037 0.117 0.000 0.781 149 A CB 0.659 19.688 19.000 0.048 0.000 1.019 149 A HN 0.425 nan 8.150 nan 0.000 0.490 150 S N 0.886 116.627 115.700 0.068 0.000 2.542 150 S HA 0.546 5.006 4.470 -0.016 0.000 0.276 150 S C 0.088 174.740 174.600 0.087 0.000 1.148 150 S CA 0.692 58.944 58.200 0.086 0.000 0.886 150 S CB 0.747 64.033 63.200 0.144 0.000 1.109 150 S HN 2.724 nan 8.310 nan 0.000 0.458 151 G N 2.615 111.312 108.800 -0.171 0.000 2.272 151 G HA2 -0.148 3.803 3.960 -0.016 0.000 0.280 151 G HA3 -0.148 3.803 3.960 -0.016 0.000 0.280 151 G C 0.411 175.095 174.900 -0.360 0.000 1.067 151 G CA 0.290 45.019 45.100 -0.618 0.000 0.902 151 G HN 1.747 nan 8.290 nan 0.000 0.500 152 F N -3.868 115.976 119.950 -0.176 0.000 2.825 152 F HA -0.273 4.245 4.527 -0.015 0.000 0.358 152 F C 1.541 177.243 175.800 -0.163 0.000 0.639 152 F CA -0.151 57.754 58.000 -0.158 0.000 1.153 152 F CB -2.276 36.711 39.000 -0.021 0.000 1.610 152 F HN 0.569 nan 8.300 nan 0.000 0.305 153 C N 0.856 120.238 119.300 0.136 0.000 2.325 153 C HA 0.466 4.917 4.460 -0.016 0.000 0.347 153 C C 1.647 176.683 174.990 0.076 0.000 1.263 153 C CA -0.245 58.897 59.018 0.207 0.000 1.806 153 C CB -0.360 27.675 27.740 0.492 0.000 2.405 153 C HN 0.332 nan 8.230 nan 0.000 0.537 154 Y N 1.485 121.841 120.300 0.094 0.000 2.481 154 Y HA 0.452 4.993 4.550 -0.016 0.000 0.258 154 Y C 0.469 176.468 175.900 0.166 0.000 1.103 154 Y CA 0.000 58.181 58.100 0.134 0.000 1.287 154 Y CB 0.271 38.734 38.460 0.005 0.000 1.108 154 Y HN 0.550 nan 8.280 nan 0.000 0.529 155 L N 0.643 122.068 121.223 0.335 0.000 2.737 155 L HA 0.315 4.646 4.340 -0.016 0.000 0.261 155 L C -1.084 176.112 176.870 0.543 0.000 0.949 155 L CA -0.438 54.572 54.840 0.283 0.000 0.952 155 L CB 0.959 43.111 42.059 0.155 0.000 1.337 155 L HN -0.119 nan 8.230 nan 0.000 0.430 156 N N 3.588 122.745 118.700 0.761 0.000 2.454 156 N HA -0.042 4.688 4.740 -0.016 0.000 0.285 156 N C 0.649 176.361 175.510 0.337 0.000 1.233 156 N CA 0.504 53.833 53.050 0.465 0.000 1.036 156 N CB 0.501 39.128 38.487 0.233 0.000 1.423 156 N HN 0.776 nan 8.380 nan 0.000 0.495 157 D N 2.083 122.696 120.400 0.356 0.000 2.264 157 D HA -0.136 4.495 4.640 -0.016 0.000 0.208 157 D C 1.234 177.629 176.300 0.159 0.000 0.966 157 D CA 0.486 54.645 54.000 0.265 0.000 0.864 157 D CB 0.015 41.000 40.800 0.309 0.000 0.933 157 D HN 0.390 nan 8.370 nan 0.000 0.499 158 A N 0.989 123.887 122.820 0.130 0.000 1.898 158 A HA -0.017 4.293 4.320 -0.016 0.000 0.216 158 A C 2.601 180.201 177.584 0.027 0.000 1.181 158 A CA 1.144 53.231 52.037 0.083 0.000 0.620 158 A CB -0.732 18.318 19.000 0.084 0.000 0.819 158 A HN 0.170 nan 8.150 nan 0.000 0.442 159 V N 0.403 120.284 119.914 -0.054 0.000 2.295 159 V HA -0.273 3.838 4.120 -0.016 0.000 0.246 159 V C 2.565 178.661 176.094 0.002 0.000 1.049 159 V CA 2.029 64.258 62.300 -0.117 0.000 1.024 159 V CB -0.803 30.529 31.823 -0.818 0.000 0.648 159 V HN 0.585 nan 8.190 nan 0.000 0.447 160 L N 0.279 121.515 121.223 0.022 0.000 2.127 160 L HA -0.134 4.197 4.340 -0.016 0.000 0.211 160 L C 2.565 179.487 176.870 0.087 0.000 1.089 160 L CA 1.689 56.586 54.840 0.095 0.000 0.757 160 L CB -1.135 41.011 42.059 0.145 0.000 0.899 160 L HN 0.495 nan 8.230 nan 0.000 0.434 161 G N 0.358 109.203 108.800 0.075 0.000 2.394 161 G HA2 -0.174 3.776 3.960 -0.016 0.000 0.214 161 G HA3 -0.174 3.776 3.960 -0.016 0.000 0.214 161 G C 1.560 176.489 174.900 0.048 0.000 1.176 161 G CA 0.525 45.658 45.100 0.056 0.000 0.786 161 G HN 0.259 nan 8.290 nan 0.000 0.533 162 I N 0.564 121.158 120.570 0.040 0.000 2.226 162 I HA -0.121 4.040 4.170 -0.016 0.000 0.245 162 I C 2.712 178.854 176.117 0.043 0.000 1.100 162 I CA 0.629 61.913 61.300 -0.028 0.000 1.374 162 I CB -0.201 37.646 38.000 -0.256 0.000 1.057 162 I HN 0.098 nan 8.210 nan 0.000 0.413 163 L N 0.106 121.414 121.223 0.142 0.000 2.012 163 L HA -0.248 4.083 4.340 -0.016 0.000 0.210 163 L C 2.804 179.743 176.870 0.115 0.000 1.073 163 L CA 1.366 56.303 54.840 0.162 0.000 0.748 163 L CB -0.577 41.581 42.059 0.165 0.000 0.891 163 L HN 0.236 nan 8.230 nan 0.000 0.431 164 R N 0.826 121.385 120.500 0.098 0.000 2.073 164 R HA -0.151 4.179 4.340 -0.016 0.000 0.234 164 R C 2.140 178.507 176.300 0.110 0.000 1.134 164 R CA 1.597 57.751 56.100 0.090 0.000 0.952 164 R CB -0.828 29.517 30.300 0.075 0.000 0.850 164 R HN 0.259 nan 8.270 nan 0.000 0.433 165 L N 0.060 121.349 121.223 0.110 0.000 2.187 165 L HA -0.108 4.222 4.340 -0.016 0.000 0.213 165 L C 2.271 179.281 176.870 0.233 0.000 1.100 165 L CA 1.293 56.234 54.840 0.168 0.000 0.765 165 L CB -0.252 41.839 42.059 0.053 0.000 0.904 165 L HN 0.229 nan 8.230 nan 0.000 0.437 166 R N -0.597 119.990 120.500 0.145 0.000 2.323 166 R HA -0.039 4.292 4.340 -0.016 0.000 0.198 166 R C 2.054 178.417 176.300 0.105 0.000 0.988 166 R CA 0.204 56.383 56.100 0.130 0.000 1.041 166 R CB 0.060 30.422 30.300 0.104 0.000 0.926 166 R HN 0.349 nan 8.270 nan 0.000 0.476 167 R N -0.330 120.229 120.500 0.099 0.000 2.100 167 R HA -0.002 4.328 4.340 -0.016 0.000 0.220 167 R C 2.049 178.348 176.300 -0.001 0.000 1.091 167 R CA 0.861 56.991 56.100 0.050 0.000 0.986 167 R CB 0.147 30.474 30.300 0.046 0.000 0.888 167 R HN -0.036 nan 8.270 nan 0.000 0.444 168 K N -0.323 120.063 120.400 -0.023 0.000 2.262 168 K HA 0.118 4.429 4.320 -0.016 0.000 0.200 168 K C -0.346 176.047 176.600 -0.345 0.000 1.058 168 K CA 0.376 56.511 56.287 -0.253 0.000 0.974 168 K CB 0.490 32.715 32.500 -0.458 0.000 0.910 168 K HN -0.096 nan 8.250 nan 0.000 0.484 169 F N 1.479 121.430 119.950 0.002 0.000 2.399 169 F HA 0.192 4.710 4.527 -0.015 0.000 0.334 169 F C 1.355 177.149 175.800 -0.011 0.000 1.097 169 F CA -0.721 57.275 58.000 -0.006 0.000 1.076 169 F CB 1.462 40.462 39.000 0.001 0.000 1.162 169 F HN -0.099 nan 8.300 nan 0.000 0.495 170 E N 1.179 121.458 120.200 0.131 0.000 2.022 170 E HA 0.104 4.445 4.350 -0.016 0.000 0.190 170 E C 0.247 176.872 176.600 0.041 0.000 0.973 170 E CA 1.016 57.447 56.400 0.052 0.000 0.816 170 E CB 0.131 29.828 29.700 -0.003 0.000 0.781 170 E HN 0.389 nan 8.360 nan 0.000 0.456 171 R N 0.469 120.952 120.500 -0.029 0.000 2.202 171 R HA 0.392 4.723 4.340 -0.016 0.000 0.334 171 R C -0.677 175.652 176.300 0.048 0.000 1.036 171 R CA -0.394 55.648 56.100 -0.096 0.000 0.878 171 R CB 0.802 30.740 30.300 -0.602 0.000 1.067 171 R HN 0.053 nan 8.270 nan 0.000 0.457 172 I N 3.327 124.026 120.570 0.216 0.000 2.493 172 I HA 0.282 4.442 4.170 -0.016 0.000 0.298 172 I C -0.840 175.473 176.117 0.327 0.000 0.998 172 I CA -0.764 60.643 61.300 0.178 0.000 1.137 172 I CB 1.767 39.777 38.000 0.016 0.000 1.310 172 I HN 0.362 nan 8.210 nan 0.000 0.445 173 L N 7.146 128.520 121.223 0.252 0.000 2.349 173 L HA 0.482 4.813 4.340 -0.016 0.000 0.278 173 L C -1.595 175.371 176.870 0.160 0.000 0.996 173 L CA -0.464 54.503 54.840 0.211 0.000 0.825 173 L CB 1.058 43.293 42.059 0.293 0.000 1.243 173 L HN 0.490 nan 8.230 nan 0.000 0.412 174 Y N 5.013 125.308 120.300 -0.010 0.000 2.328 174 Y HA 0.694 5.235 4.550 -0.016 0.000 0.337 174 Y C -0.956 174.981 175.900 0.062 0.000 1.008 174 Y CA -0.493 57.612 58.100 0.009 0.000 1.129 174 Y CB 1.376 39.826 38.460 -0.017 0.000 1.185 174 Y HN 0.419 nan 8.280 nan 0.000 0.476 175 V N 6.319 126.018 119.914 -0.359 0.000 2.495 175 V HA 0.277 4.387 4.120 -0.016 0.000 0.298 175 V C -0.862 174.969 176.094 -0.438 0.000 1.031 175 V CA -0.952 61.215 62.300 -0.223 0.000 0.871 175 V CB 1.735 33.538 31.823 -0.034 0.000 0.988 175 V HN 0.762 nan 8.190 nan 0.000 0.432 176 D N 4.663 124.973 120.400 -0.151 0.000 2.420 176 D HA 0.353 4.984 4.640 -0.016 0.000 0.255 176 D C 0.004 176.415 176.300 0.186 0.000 1.185 176 D CA -0.273 53.724 54.000 -0.006 0.000 0.904 176 D CB 1.595 42.568 40.800 0.289 0.000 1.102 176 D HN 0.489 nan 8.370 nan 0.000 0.534 177 L N 2.247 123.573 121.223 0.172 0.000 2.818 177 L HA 0.193 4.524 4.340 -0.016 0.000 0.243 177 L C 0.964 178.024 176.870 0.317 0.000 1.185 177 L CA -0.385 54.630 54.840 0.292 0.000 0.988 177 L CB 0.145 42.365 42.059 0.268 0.000 1.292 177 L HN 0.265 nan 8.230 nan 0.000 0.519 178 D N 0.844 121.432 120.400 0.313 0.000 2.362 178 D HA -0.029 4.601 4.640 -0.016 0.000 0.242 178 D C 1.106 177.662 176.300 0.427 0.000 1.132 178 D CA -0.188 54.017 54.000 0.343 0.000 0.907 178 D CB 1.714 42.724 40.800 0.349 0.000 1.195 178 D HN -0.033 nan 8.370 nan 0.000 0.429 179 L N 3.693 125.087 121.223 0.285 0.000 2.137 179 L HA -0.174 4.156 4.340 -0.016 0.000 0.213 179 L C 0.341 177.284 176.870 0.121 0.000 1.085 179 L CA 1.863 56.727 54.840 0.040 0.000 0.760 179 L CB -0.566 41.331 42.059 -0.271 0.000 0.893 179 L HN 0.455 nan 8.230 nan 0.000 0.434 180 H N -2.082 117.299 119.070 0.518 0.000 2.508 180 H HA 0.273 4.820 4.556 -0.015 0.000 0.344 180 H C -0.255 175.334 175.328 0.435 0.000 1.192 180 H CA -0.516 55.847 56.048 0.525 0.000 1.290 180 H CB 0.306 30.444 29.762 0.626 0.000 1.571 180 H HN 0.113 nan 8.280 nan 0.000 0.555 181 H N 0.672 119.860 119.070 0.197 0.000 2.803 181 H HA 0.042 4.589 4.556 -0.016 0.000 0.330 181 H C 0.599 175.923 175.328 -0.006 0.000 1.057 181 H CA -0.289 55.741 56.048 -0.030 0.000 1.458 181 H CB 0.570 30.126 29.762 -0.343 0.000 1.470 181 H HN 0.962 nan 8.280 nan 0.000 0.560 182 G N 4.430 113.085 108.800 -0.243 0.000 3.325 182 G HA2 -0.152 3.799 3.960 -0.016 0.000 0.242 182 G HA3 -0.152 3.799 3.960 -0.016 0.000 0.242 182 G C 1.007 175.648 174.900 -0.431 0.000 1.120 182 G CA 0.145 45.085 45.100 -0.267 0.000 1.778 182 G HN 0.822 nan 8.290 nan 0.000 0.610 183 D N 0.429 120.498 120.400 -0.552 0.000 2.158 183 D HA -0.154 4.477 4.640 -0.016 0.000 0.197 183 D C 2.184 178.432 176.300 -0.087 0.000 0.995 183 D CA 1.423 55.215 54.000 -0.347 0.000 0.846 183 D CB -0.746 40.069 40.800 0.026 0.000 0.941 183 D HN 0.236 nan 8.370 nan 0.000 0.456 184 G N 0.097 108.884 108.800 -0.022 0.000 2.421 184 G HA2 -0.093 3.858 3.960 -0.016 0.000 0.217 184 G HA3 -0.093 3.858 3.960 -0.016 0.000 0.217 184 G C 1.802 176.658 174.900 -0.073 0.000 1.143 184 G CA 0.886 46.009 45.100 0.038 0.000 0.784 184 G HN 0.335 nan 8.290 nan 0.000 0.541 185 V N 0.511 120.343 119.914 -0.138 0.000 2.407 185 V HA -0.085 4.025 4.120 -0.016 0.000 0.245 185 V C 2.483 178.554 176.094 -0.038 0.000 1.041 185 V CA 1.988 64.164 62.300 -0.207 0.000 1.040 185 V CB -0.278 31.172 31.823 -0.621 0.000 0.671 185 V HN 0.536 nan 8.190 nan 0.000 0.455 186 E N 0.565 120.745 120.200 -0.033 0.000 2.038 186 E HA -0.293 4.048 4.350 -0.016 0.000 0.195 186 E C 1.886 178.545 176.600 0.098 0.000 1.000 186 E CA 1.911 58.357 56.400 0.075 0.000 0.803 186 E CB -0.156 29.590 29.700 0.077 0.000 0.750 186 E HN 0.574 nan 8.360 nan 0.000 0.448 187 D N 0.129 120.564 120.400 0.059 0.000 2.106 187 D HA -0.216 4.415 4.640 -0.016 0.000 0.191 187 D C 1.848 178.161 176.300 0.022 0.000 0.997 187 D CA 1.735 55.782 54.000 0.079 0.000 0.834 187 D CB -0.505 40.337 40.800 0.070 0.000 0.956 187 D HN 0.362 nan 8.370 nan 0.000 0.448 188 A N -0.385 122.333 122.820 -0.170 0.000 1.969 188 A HA -0.088 4.223 4.320 -0.016 0.000 0.218 188 A C 1.513 178.759 177.584 -0.564 0.000 1.169 188 A CA 0.887 52.639 52.037 -0.475 0.000 0.635 188 A CB -0.522 17.877 19.000 -1.002 0.000 0.810 188 A HN 0.249 nan 8.150 nan 0.000 0.445 189 F N -0.349 119.621 119.950 0.035 0.000 2.698 189 F HA 0.121 4.638 4.527 -0.016 0.000 0.304 189 F C 2.043 177.918 175.800 0.126 0.000 1.108 189 F CA 0.323 58.361 58.000 0.063 0.000 1.263 189 F CB 0.389 39.395 39.000 0.010 0.000 1.013 189 F HN 0.236 nan 8.300 nan 0.000 0.532 190 S N -0.721 115.152 115.700 0.289 0.000 2.436 190 S HA -0.104 4.357 4.470 -0.016 0.000 0.228 190 S C 1.694 176.426 174.600 0.221 0.000 1.014 190 S CA 0.824 59.173 58.200 0.248 0.000 0.950 190 S CB -0.717 62.614 63.200 0.219 0.000 0.784 190 S HN 0.389 nan 8.310 nan 0.000 0.504 191 F N 1.834 121.814 119.950 0.051 0.000 2.270 191 F HA 0.190 4.708 4.527 -0.015 0.000 0.295 191 F C 1.949 177.768 175.800 0.031 0.000 1.087 191 F CA 0.660 58.680 58.000 0.034 0.000 1.365 191 F CB -0.220 38.790 39.000 0.017 0.000 1.056 191 F HN 0.190 nan 8.300 nan 0.000 0.506 192 T N -0.842 113.858 114.554 0.243 0.000 2.918 192 T HA 0.175 4.515 4.350 -0.016 0.000 0.283 192 T C 1.021 175.719 174.700 -0.004 0.000 1.001 192 T CA -0.156 62.022 62.100 0.130 0.000 1.041 192 T CB 1.194 70.175 68.868 0.188 0.000 1.028 192 T HN 0.145 nan 8.240 nan 0.000 0.511 193 S N 1.977 117.570 115.700 -0.178 0.000 2.539 193 S HA 0.248 4.709 4.470 -0.016 0.000 0.221 193 S C 1.162 175.662 174.600 -0.167 0.000 0.987 193 S CA -0.513 57.310 58.200 -0.629 0.000 0.929 193 S CB 0.133 62.770 63.200 -0.938 0.000 0.832 193 S HN 0.601 nan 8.310 nan 0.000 0.492 194 K N 1.426 121.845 120.400 0.032 0.000 2.444 194 K HA 0.345 4.655 4.320 -0.016 0.000 0.193 194 K C -0.256 176.489 176.600 0.241 0.000 1.024 194 K CA 0.193 56.563 56.287 0.139 0.000 1.077 194 K CB 0.490 33.042 32.500 0.087 0.000 0.833 194 K HN 0.312 nan 8.250 nan 0.000 0.517 195 V N 1.390 121.436 119.914 0.220 0.000 2.808 195 V HA 0.373 4.484 4.120 -0.016 0.000 0.308 195 V C -0.922 175.169 176.094 -0.006 0.000 1.099 195 V CA -0.808 61.546 62.300 0.090 0.000 0.920 195 V CB 2.450 34.090 31.823 -0.305 0.000 1.014 195 V HN 0.079 nan 8.190 nan 0.000 0.425 196 M N 3.979 123.422 119.600 -0.262 0.000 2.383 196 M HA 0.691 5.161 4.480 -0.016 0.000 0.325 196 M C -0.405 175.826 176.300 -0.115 0.000 1.092 196 M CA -0.278 54.785 55.300 -0.395 0.000 0.961 196 M CB 2.211 34.105 32.600 -1.177 0.000 1.672 196 M HN 0.860 nan 8.290 nan 0.000 0.438 197 T N 1.937 116.501 114.554 0.016 0.000 2.786 197 T HA 0.657 4.998 4.350 -0.016 0.000 0.283 197 T C -0.890 173.893 174.700 0.138 0.000 0.992 197 T CA -0.738 61.463 62.100 0.169 0.000 0.954 197 T CB 0.937 69.952 68.868 0.245 0.000 0.934 197 T HN 0.401 nan 8.240 nan 0.000 0.440 198 V N 3.475 123.474 119.914 0.143 0.000 2.334 198 V HA 0.598 4.708 4.120 -0.016 0.000 0.281 198 V C 0.305 176.491 176.094 0.153 0.000 1.016 198 V CA -0.685 61.681 62.300 0.110 0.000 0.832 198 V CB 1.187 33.053 31.823 0.072 0.000 0.999 198 V HN 1.030 nan 8.190 nan 0.000 0.439 199 S N 4.923 120.741 115.700 0.198 0.000 2.454 199 S HA 0.805 5.265 4.470 -0.016 0.000 0.306 199 S C -0.879 173.780 174.600 0.099 0.000 1.100 199 S CA -0.440 57.930 58.200 0.283 0.000 1.087 199 S CB 0.982 64.511 63.200 0.549 0.000 1.019 199 S HN 0.516 nan 8.310 nan 0.000 0.480 200 L N 6.093 127.385 121.223 0.114 0.000 2.343 200 L HA 0.612 4.943 4.340 -0.016 0.000 0.278 200 L C -0.412 176.590 176.870 0.221 0.000 0.996 200 L CA -0.136 54.685 54.840 -0.031 0.000 0.831 200 L CB 1.296 43.313 42.059 -0.070 0.000 1.232 200 L HN 0.890 nan 8.230 nan 0.000 0.413 201 H N 0.395 119.688 119.070 0.371 0.000 2.933 201 H HA 0.508 5.057 4.556 -0.012 0.000 0.310 201 H C -1.045 174.609 175.328 0.543 0.000 1.351 201 H CA -1.308 55.041 56.048 0.502 0.000 1.137 201 H CB 0.874 30.897 29.762 0.435 0.000 1.853 201 H HN 0.287 nan 8.280 nan 0.000 0.539 202 K N 0.670 121.414 120.400 0.573 0.000 2.270 202 K HA 0.358 4.669 4.320 -0.016 0.000 0.276 202 K C -1.510 175.334 176.600 0.406 0.000 1.023 202 K CA -0.444 56.014 56.287 0.286 0.000 0.955 202 K CB 0.444 32.691 32.500 -0.422 0.000 0.975 202 K HN 0.553 nan 8.250 nan 0.000 0.471 203 F N 2.534 122.588 119.950 0.174 0.000 2.579 203 F HA 0.299 4.818 4.527 -0.015 0.000 0.325 203 F C -1.077 174.760 175.800 0.062 0.000 1.162 203 F CA -0.142 57.936 58.000 0.130 0.000 0.946 203 F CB 1.834 40.924 39.000 0.149 0.000 1.211 203 F HN 0.552 nan 8.300 nan 0.000 0.447 204 S N 6.787 122.290 115.700 -0.329 0.000 2.586 204 S HA 0.483 4.943 4.470 -0.016 0.000 0.296 204 S C -3.257 171.209 174.600 -0.223 0.000 1.120 204 S CA -1.037 57.050 58.200 -0.188 0.000 0.927 204 S CB 1.346 64.512 63.200 -0.056 0.000 1.114 204 S HN 0.289 nan 8.310 nan 0.000 0.453 205 P HA 0.468 nan 4.420 nan 0.000 0.268 205 P C 1.140 178.405 177.300 -0.058 0.000 1.204 205 P CA 1.314 64.319 63.100 -0.159 0.000 0.768 205 P CB 0.593 32.237 31.700 -0.093 0.000 0.842 206 G N 2.232 111.000 108.800 -0.054 0.000 2.345 206 G HA2 -0.267 3.684 3.960 -0.016 0.000 0.218 206 G HA3 -0.267 3.684 3.960 -0.016 0.000 0.218 206 G C -0.044 174.867 174.900 0.018 0.000 1.058 206 G CA -0.463 44.633 45.100 -0.007 0.000 0.632 206 G HN 0.524 nan 8.290 nan 0.000 0.508 207 F N 3.010 122.910 119.950 -0.083 0.000 2.434 207 F HA 0.640 5.159 4.527 -0.012 0.000 0.358 207 F C 0.755 176.552 175.800 -0.005 0.000 1.136 207 F CA -1.186 56.798 58.000 -0.027 0.000 1.157 207 F CB -0.055 38.919 39.000 -0.043 0.000 1.167 207 F HN 0.212 nan 8.300 nan 0.000 0.539 208 F N 9.090 128.746 119.950 -0.490 0.000 2.613 208 F HA -0.029 4.489 4.527 -0.016 0.000 0.373 208 F C -1.301 174.469 175.800 -0.050 0.000 1.085 208 F CA -0.829 56.960 58.000 -0.351 0.000 1.309 208 F CB 0.608 39.276 39.000 -0.553 0.000 0.986 208 F HN 0.411 nan 8.300 nan 0.000 0.592 209 P HA 0.139 nan 4.420 nan 0.000 0.255 209 P C 0.498 177.466 177.300 -0.554 0.000 1.248 209 P CA 0.936 63.251 63.100 -1.309 0.000 0.807 209 P CB 0.139 31.117 31.700 -1.202 0.000 1.150 210 G N 0.979 109.596 108.800 -0.305 0.000 2.323 210 G HA2 -0.201 3.749 3.960 -0.016 0.000 0.292 210 G HA3 -0.201 3.749 3.960 -0.016 0.000 0.292 210 G C 0.146 174.977 174.900 -0.115 0.000 1.040 210 G CA 0.594 45.521 45.100 -0.287 0.000 0.942 210 G HN 0.608 nan 8.290 nan 0.000 0.506 211 T N -3.388 111.161 114.554 -0.008 0.000 2.916 211 T HA 0.833 5.174 4.350 -0.016 0.000 0.292 211 T C 0.766 175.421 174.700 -0.075 0.000 1.064 211 T CA 0.074 62.214 62.100 0.067 0.000 1.011 211 T CB 2.180 71.093 68.868 0.076 0.000 1.152 211 T HN 2.122 nan 8.240 nan 0.000 0.510 212 G N 1.240 109.872 108.800 -0.280 0.000 2.470 212 G HA2 -0.095 3.856 3.960 -0.016 0.000 0.286 212 G HA3 -0.095 3.856 3.960 -0.016 0.000 0.286 212 G C -0.512 174.048 174.900 -0.567 0.000 1.115 212 G CA -0.063 44.642 45.100 -0.658 0.000 1.122 212 G HN 1.141 nan 8.290 nan 0.000 0.522 213 D N -0.955 118.948 120.400 -0.829 0.000 2.383 213 D HA 0.479 5.110 4.640 -0.016 0.000 0.248 213 D C 1.719 177.738 176.300 -0.468 0.000 1.170 213 D CA 0.278 53.629 54.000 -1.082 0.000 0.977 213 D CB 1.462 41.632 40.800 -1.050 0.000 1.120 213 D HN 0.538 nan 8.370 nan 0.000 0.481 214 V N 2.035 121.713 119.914 -0.392 0.000 2.278 214 V HA -0.281 3.829 4.120 -0.016 0.000 0.251 214 V C 2.094 178.096 176.094 -0.153 0.000 1.062 214 V CA 3.171 65.328 62.300 -0.238 0.000 1.038 214 V CB -0.988 30.670 31.823 -0.275 0.000 0.646 214 V HN 0.763 nan 8.190 nan 0.000 0.447 215 S N -0.025 115.530 115.700 -0.241 0.000 2.413 215 S HA -0.223 4.238 4.470 -0.016 0.000 0.237 215 S C 0.802 175.393 174.600 -0.016 0.000 1.044 215 S CA 1.617 59.772 58.200 -0.074 0.000 1.024 215 S CB -1.049 62.072 63.200 -0.132 0.000 0.829 215 S HN 0.794 nan 8.310 nan 0.000 0.475 216 D N 1.939 122.296 120.400 -0.071 0.000 2.338 216 D HA 0.251 4.882 4.640 -0.016 0.000 0.255 216 D C 0.829 177.130 176.300 0.000 0.000 1.237 216 D CA 0.331 54.307 54.000 -0.039 0.000 0.883 216 D CB 1.547 42.317 40.800 -0.050 0.000 1.087 216 D HN 0.431 nan 8.370 nan 0.000 0.485 217 V N -0.434 119.466 119.914 -0.025 0.000 3.398 217 V HA 0.492 4.602 4.120 -0.016 0.000 0.298 217 V C 0.653 176.722 176.094 -0.041 0.000 1.496 217 V CA 0.226 62.508 62.300 -0.031 0.000 1.044 217 V CB 0.168 31.933 31.823 -0.097 0.000 0.880 217 V HN 0.718 nan 8.190 nan 0.000 0.443 218 G N 1.081 109.857 108.800 -0.041 0.000 2.650 218 G HA2 0.204 4.155 3.960 -0.016 0.000 0.686 218 G HA3 0.204 4.155 3.960 -0.016 0.000 0.686 218 G C -1.503 173.314 174.900 -0.139 0.000 1.205 218 G CA -0.382 44.699 45.100 -0.033 0.000 0.781 218 G HN 0.407 nan 8.290 nan 0.000 0.648 219 L N 1.393 122.491 121.223 -0.207 0.000 2.301 219 L HA 0.971 5.302 4.340 -0.016 0.000 0.264 219 L C 1.572 178.244 176.870 -0.330 0.000 1.016 219 L CA 0.701 55.349 54.840 -0.320 0.000 0.821 219 L CB 0.520 42.287 42.059 -0.487 0.000 1.346 219 L HN 2.640 nan 8.230 nan 0.000 0.429 220 G N 0.290 108.931 108.800 -0.265 0.000 2.547 220 G HA2 -0.284 3.667 3.960 -0.016 0.000 0.271 220 G HA3 -0.284 3.667 3.960 -0.016 0.000 0.271 220 G C 0.823 175.689 174.900 -0.056 0.000 1.209 220 G CA 1.176 46.173 45.100 -0.172 0.000 0.959 220 G HN 0.964 nan 8.290 nan 0.000 0.563 221 K N -0.065 120.328 120.400 -0.012 0.000 2.442 221 K HA 0.303 4.613 4.320 -0.016 0.000 0.199 221 K C 2.254 178.838 176.600 -0.027 0.000 1.044 221 K CA 2.358 58.651 56.287 0.010 0.000 0.941 221 K CB -0.418 32.100 32.500 0.030 0.000 0.759 221 K HN 2.225 nan 8.250 nan 0.000 0.472 222 G N 0.260 109.053 108.800 -0.012 0.000 4.331 222 G HA2 0.351 4.301 3.960 -0.016 0.000 0.299 222 G HA3 0.351 4.301 3.960 -0.016 0.000 0.299 222 G C -0.001 175.019 174.900 0.200 0.000 1.158 222 G CA -0.332 44.769 45.100 0.001 0.000 0.916 222 G HN 0.472 nan 8.290 nan 0.000 0.553 223 R N -0.215 120.380 120.500 0.157 0.000 2.590 223 R HA 0.326 4.657 4.340 -0.016 0.000 0.274 223 R C 0.380 176.792 176.300 0.188 0.000 1.061 223 R CA 0.155 56.253 56.100 -0.004 0.000 1.081 223 R CB 0.019 30.203 30.300 -0.194 0.000 0.984 223 R HN 0.389 nan 8.270 nan 0.000 0.448 224 Y N 0.394 120.740 120.300 0.076 0.000 4.894 224 Y HA -0.326 4.214 4.550 -0.018 0.000 0.270 224 Y C -0.198 175.616 175.900 -0.144 0.000 0.930 224 Y CA 1.208 59.272 58.100 -0.060 0.000 1.814 224 Y CB -2.107 36.277 38.460 -0.128 0.000 1.235 224 Y HN 0.671 nan 8.280 nan 0.000 0.480 225 Y N 0.547 120.899 120.300 0.088 0.000 2.775 225 Y HA 0.537 5.080 4.550 -0.012 0.000 0.349 225 Y C 0.255 176.147 175.900 -0.013 0.000 1.094 225 Y CA 0.207 58.312 58.100 0.008 0.000 1.467 225 Y CB 0.554 39.031 38.460 0.028 0.000 1.272 225 Y HN -0.025 nan 8.280 nan 0.000 0.515 226 S N 0.041 115.795 115.700 0.091 0.000 2.750 226 S HA 0.434 4.894 4.470 -0.016 0.000 0.276 226 S C -0.687 173.957 174.600 0.074 0.000 1.165 226 S CA -0.727 57.531 58.200 0.097 0.000 1.047 226 S CB 1.090 64.365 63.200 0.125 0.000 1.056 226 S HN -0.075 nan 8.310 nan 0.000 0.481 227 V N 3.884 123.839 119.914 0.068 0.000 2.617 227 V HA 0.576 4.687 4.120 -0.016 0.000 0.298 227 V C -0.140 176.013 176.094 0.100 0.000 1.048 227 V CA -0.701 61.633 62.300 0.057 0.000 0.964 227 V CB 1.449 33.286 31.823 0.024 0.000 1.004 227 V HN 0.797 nan 8.190 nan 0.000 0.466 228 N N 2.209 120.944 118.700 0.059 0.000 2.500 228 N HA 0.364 5.095 4.740 -0.016 0.000 0.291 228 N C -1.368 174.081 175.510 -0.102 0.000 1.092 228 N CA -0.273 52.810 53.050 0.055 0.000 0.890 228 N CB 2.337 40.886 38.487 0.104 0.000 1.466 228 N HN 0.364 nan 8.380 nan 0.000 0.507 229 V N 3.557 123.330 119.914 -0.235 0.000 2.294 229 V HA 0.367 4.478 4.120 -0.016 0.000 0.272 229 V C -2.220 173.663 176.094 -0.352 0.000 1.027 229 V CA -1.696 60.451 62.300 -0.255 0.000 0.823 229 V CB 1.093 32.781 31.823 -0.226 0.000 1.030 229 V HN 0.417 nan 8.190 nan 0.000 0.457 230 P HA 0.522 nan 4.420 nan 0.000 0.281 230 P C -0.630 176.686 177.300 0.025 0.000 1.252 230 P CA -0.019 63.080 63.100 -0.001 0.000 0.778 230 P CB 0.908 32.600 31.700 -0.012 0.000 0.895 231 I N 2.135 122.787 120.570 0.138 0.000 2.865 231 I HA 0.363 4.523 4.170 -0.016 0.000 0.302 231 I C -0.062 176.192 176.117 0.229 0.000 1.140 231 I CA -1.102 60.251 61.300 0.088 0.000 1.021 231 I CB 2.341 40.294 38.000 -0.079 0.000 1.233 231 I HN 0.163 nan 8.210 nan 0.000 0.427 232 Q N 1.921 121.813 119.800 0.153 0.000 2.252 232 Q HA 0.401 4.732 4.340 -0.016 0.000 0.256 232 Q C -1.128 175.007 176.000 0.225 0.000 1.020 232 Q CA -0.946 54.960 55.803 0.171 0.000 0.913 232 Q CB 0.873 29.662 28.738 0.085 0.000 1.286 232 Q HN 0.398 nan 8.270 nan 0.000 0.480 233 D N -0.158 120.345 120.400 0.172 0.000 2.474 233 D HA 0.217 4.848 4.640 -0.016 0.000 0.232 233 D C 1.126 177.509 176.300 0.139 0.000 1.177 233 D CA 1.801 55.909 54.000 0.181 0.000 0.876 233 D CB 0.347 41.190 40.800 0.071 0.000 1.208 233 D HN 0.759 nan 8.370 nan 0.000 0.464 234 G N 0.851 109.740 108.800 0.149 0.000 2.254 234 G HA2 -0.293 3.657 3.960 -0.016 0.000 0.225 234 G HA3 -0.293 3.657 3.960 -0.016 0.000 0.225 234 G C 0.597 175.526 174.900 0.048 0.000 1.003 234 G CA 0.018 45.165 45.100 0.078 0.000 0.622 234 G HN 0.614 nan 8.290 nan 0.000 0.507 235 I N 3.032 123.613 120.570 0.017 0.000 2.828 235 I HA 0.233 4.394 4.170 -0.016 0.000 0.292 235 I C 1.073 177.177 176.117 -0.022 0.000 1.206 235 I CA 0.065 61.338 61.300 -0.046 0.000 1.420 235 I CB 0.387 38.286 38.000 -0.168 0.000 1.368 235 I HN 0.442 nan 8.210 nan 0.000 0.556 236 Q N 5.318 125.113 119.800 -0.007 0.000 2.298 236 Q HA 0.249 4.579 4.340 -0.016 0.000 0.181 236 Q C 0.298 176.302 176.000 0.007 0.000 1.004 236 Q CA -0.719 55.078 55.803 -0.010 0.000 1.050 236 Q CB 0.131 28.863 28.738 -0.010 0.000 1.254 236 Q HN 0.598 nan 8.270 nan 0.000 0.531 237 D N 0.943 121.338 120.400 -0.008 0.000 2.077 237 D HA -0.189 4.441 4.640 -0.016 0.000 0.193 237 D C 1.550 177.901 176.300 0.084 0.000 0.989 237 D CA 1.158 55.166 54.000 0.015 0.000 0.831 237 D CB -0.356 40.422 40.800 -0.036 0.000 0.979 237 D HN 0.535 nan 8.370 nan 0.000 0.449 238 E N 0.333 120.564 120.200 0.051 0.000 2.239 238 E HA -0.336 4.004 4.350 -0.016 0.000 0.240 238 E C 1.932 178.581 176.600 0.081 0.000 1.079 238 E CA 2.199 58.638 56.400 0.065 0.000 0.991 238 E CB -0.103 29.615 29.700 0.030 0.000 0.863 238 E HN 0.008 nan 8.360 nan 0.000 0.491 239 K N -0.539 119.890 120.400 0.049 0.000 2.155 239 K HA -0.120 4.190 4.320 -0.016 0.000 0.203 239 K C 2.004 178.610 176.600 0.011 0.000 1.052 239 K CA 1.063 57.357 56.287 0.012 0.000 0.948 239 K CB -0.569 31.921 32.500 -0.017 0.000 0.728 239 K HN 0.213 nan 8.250 nan 0.000 0.448 240 Y N -0.499 119.761 120.300 -0.066 0.000 2.163 240 Y HA -0.240 4.304 4.550 -0.010 0.000 0.288 240 Y C 1.989 177.874 175.900 -0.024 0.000 1.136 240 Y CA 1.888 59.938 58.100 -0.085 0.000 1.147 240 Y CB -0.466 37.936 38.460 -0.096 0.000 0.987 240 Y HN 0.215 nan 8.280 nan 0.000 0.509 241 Y N 0.272 120.650 120.300 0.131 0.000 2.256 241 Y HA -0.347 4.196 4.550 -0.011 0.000 0.288 241 Y C 2.339 178.192 175.900 -0.080 0.000 1.155 241 Y CA 1.445 59.564 58.100 0.031 0.000 1.203 241 Y CB -0.038 38.433 38.460 0.019 0.000 0.980 241 Y HN 0.179 nan 8.280 nan 0.000 0.530 242 Q N 0.605 120.330 119.800 -0.125 0.000 1.993 242 Q HA -0.189 4.141 4.340 -0.016 0.000 0.202 242 Q C 2.282 178.116 176.000 -0.277 0.000 0.984 242 Q CA 2.216 57.890 55.803 -0.216 0.000 0.837 242 Q CB -0.671 28.003 28.738 -0.107 0.000 0.902 242 Q HN 0.633 nan 8.270 nan 0.000 0.423 243 I N -0.582 119.832 120.570 -0.261 0.000 2.286 243 I HA -0.308 3.852 4.170 -0.016 0.000 0.248 243 I C 2.601 178.524 176.117 -0.323 0.000 1.115 243 I CA 0.789 61.918 61.300 -0.286 0.000 1.392 243 I CB -0.376 37.422 38.000 -0.335 0.000 1.065 243 I HN 0.235 nan 8.210 nan 0.000 0.418 244 C N 0.793 119.866 119.300 -0.378 0.000 2.462 244 C HA -0.159 4.292 4.460 -0.016 0.000 0.278 244 C C 2.875 177.605 174.990 -0.433 0.000 1.253 244 C CA 1.226 60.045 59.018 -0.331 0.000 1.713 244 C CB -0.790 26.839 27.740 -0.184 0.000 2.049 244 C HN 0.507 nan 8.230 nan 0.000 0.477 245 E N -0.123 119.661 120.200 -0.694 0.000 2.110 245 E HA -0.169 4.172 4.350 -0.016 0.000 0.193 245 E C 2.237 178.511 176.600 -0.543 0.000 0.988 245 E CA 1.282 57.113 56.400 -0.949 0.000 0.804 245 E CB -0.101 28.884 29.700 -1.192 0.000 0.745 245 E HN 0.587 nan 8.360 nan 0.000 0.458 246 S N -0.387 115.095 115.700 -0.362 0.000 2.436 246 S HA -0.175 4.286 4.470 -0.016 0.000 0.215 246 S C 2.018 176.540 174.600 -0.132 0.000 1.047 246 S CA 1.443 59.523 58.200 -0.200 0.000 1.086 246 S CB -0.415 62.683 63.200 -0.170 0.000 1.072 246 S HN 0.177 nan 8.310 nan 0.000 0.411 247 V N 2.794 122.632 119.914 -0.127 0.000 2.222 247 V HA -0.280 3.830 4.120 -0.016 0.000 0.252 247 V C 2.327 178.431 176.094 0.015 0.000 1.060 247 V CA 2.312 64.576 62.300 -0.060 0.000 1.027 247 V CB -1.024 30.752 31.823 -0.077 0.000 0.644 247 V HN 0.475 nan 8.190 nan 0.000 0.448 248 L N -0.231 121.006 121.223 0.024 0.000 2.081 248 L HA -0.242 4.088 4.340 -0.016 0.000 0.212 248 L C 2.676 179.790 176.870 0.407 0.000 1.080 248 L CA 2.079 57.066 54.840 0.245 0.000 0.754 248 L CB -0.779 41.447 42.059 0.278 0.000 0.893 248 L HN 0.420 nan 8.230 nan 0.000 0.433 249 K N 0.390 120.947 120.400 0.263 0.000 2.032 249 K HA -0.206 4.105 4.320 -0.016 0.000 0.209 249 K C 1.865 178.626 176.600 0.268 0.000 1.048 249 K CA 1.560 58.066 56.287 0.365 0.000 0.927 249 K CB 0.041 32.670 32.500 0.215 0.000 0.712 249 K HN 0.344 nan 8.250 nan 0.000 0.441 250 E N 0.456 120.743 120.200 0.144 0.000 2.152 250 E HA -0.093 4.248 4.350 -0.016 0.000 0.192 250 E C 2.218 178.870 176.600 0.086 0.000 0.983 250 E CA 0.685 57.137 56.400 0.086 0.000 0.818 250 E CB -0.083 29.637 29.700 0.032 0.000 0.758 250 E HN 0.138 nan 8.360 nan 0.000 0.467 251 V N 1.170 121.155 119.914 0.118 0.000 2.270 251 V HA -0.268 3.842 4.120 -0.016 0.000 0.245 251 V C 2.278 178.454 176.094 0.138 0.000 1.043 251 V CA 1.911 64.277 62.300 0.110 0.000 1.014 251 V CB -0.692 31.201 31.823 0.117 0.000 0.645 251 V HN 0.232 nan 8.190 nan 0.000 0.447 252 Y N 1.634 121.936 120.300 0.004 0.000 2.145 252 Y HA -0.291 4.249 4.550 -0.018 0.000 0.286 252 Y C 2.664 178.470 175.900 -0.156 0.000 1.145 252 Y CA 2.773 60.732 58.100 -0.236 0.000 1.148 252 Y CB -0.862 37.269 38.460 -0.548 0.000 0.981 252 Y HN 0.283 nan 8.280 nan 0.000 0.507 253 Q N 0.559 120.288 119.800 -0.118 0.000 2.096 253 Q HA -0.112 4.219 4.340 -0.016 0.000 0.204 253 Q C 2.431 178.324 176.000 -0.177 0.000 0.982 253 Q CA 2.529 58.218 55.803 -0.189 0.000 0.850 253 Q CB -1.498 27.240 28.738 -0.000 0.000 0.901 253 Q HN 0.743 nan 8.270 nan 0.000 0.422 254 A N -0.821 121.953 122.820 -0.078 0.000 1.843 254 A HA 0.202 4.512 4.320 -0.016 0.000 0.213 254 A C 2.095 179.674 177.584 -0.008 0.000 1.202 254 A CA 1.421 53.433 52.037 -0.041 0.000 0.607 254 A CB -0.524 18.468 19.000 -0.014 0.000 0.847 254 A HN 0.682 nan 8.150 nan 0.000 0.445 255 F N 0.859 120.726 119.950 -0.138 0.000 2.186 255 F HA -0.039 4.478 4.527 -0.016 0.000 0.299 255 F C 0.964 176.685 175.800 -0.131 0.000 1.090 255 F CA 1.229 59.178 58.000 -0.085 0.000 1.307 255 F CB -0.272 38.703 39.000 -0.042 0.000 1.019 255 F HN 0.486 nan 8.300 nan 0.000 0.489 256 N N 1.224 119.710 118.700 -0.357 0.000 2.641 256 N HA -0.154 4.577 4.740 -0.016 0.000 0.267 256 N C -2.758 172.451 175.510 -0.500 0.000 1.087 256 N CA 0.210 52.948 53.050 -0.521 0.000 0.731 256 N CB -0.583 37.657 38.487 -0.412 0.000 0.886 256 N HN 0.110 nan 8.380 nan 0.000 0.547 257 P HA 0.260 nan 4.420 nan 0.000 0.279 257 P C 0.362 177.597 177.300 -0.110 0.000 1.252 257 P CA -0.418 62.528 63.100 -0.257 0.000 0.811 257 P CB 0.802 32.544 31.700 0.070 0.000 1.035 258 K N -0.073 120.303 120.400 -0.039 0.000 2.352 258 K HA 0.487 4.798 4.320 -0.016 0.000 0.194 258 K C 0.447 177.048 176.600 0.000 0.000 1.038 258 K CA 0.140 56.482 56.287 0.092 0.000 1.023 258 K CB 0.008 32.647 32.500 0.231 0.000 0.840 258 K HN 0.596 nan 8.250 nan 0.000 0.519 259 A N -0.517 122.225 122.820 -0.130 0.000 2.612 259 A HA 0.656 4.966 4.320 -0.016 0.000 0.293 259 A C -1.459 176.079 177.584 -0.077 0.000 1.075 259 A CA -0.653 51.194 52.037 -0.315 0.000 0.680 259 A CB 1.404 19.914 19.000 -0.816 0.000 1.279 259 A HN -0.163 nan 8.150 nan 0.000 0.411 260 V N 0.449 120.335 119.914 -0.047 0.000 2.735 260 V HA 0.658 4.768 4.120 -0.016 0.000 0.310 260 V C -0.734 175.360 176.094 -0.001 0.000 1.061 260 V CA -0.599 61.738 62.300 0.063 0.000 0.913 260 V CB 1.919 33.854 31.823 0.186 0.000 1.005 260 V HN 0.790 nan 8.190 nan 0.000 0.428 261 V N 5.272 125.198 119.914 0.020 0.000 2.376 261 V HA 0.452 4.563 4.120 -0.016 0.000 0.287 261 V C -0.652 175.363 176.094 -0.132 0.000 1.015 261 V CA -0.419 61.876 62.300 -0.007 0.000 0.834 261 V CB 1.455 33.358 31.823 0.133 0.000 1.001 261 V HN 0.611 nan 8.190 nan 0.000 0.428 262 L N 4.276 125.411 121.223 -0.147 0.000 2.272 262 L HA 0.498 4.828 4.340 -0.016 0.000 0.289 262 L C 0.116 176.859 176.870 -0.211 0.000 1.032 262 L CA 0.378 55.104 54.840 -0.191 0.000 0.810 262 L CB 1.513 43.505 42.059 -0.112 0.000 1.205 262 L HN 0.599 nan 8.230 nan 0.000 0.422 263 Q N 5.053 124.692 119.800 -0.267 0.000 2.372 263 Q HA 0.357 4.687 4.340 -0.016 0.000 0.259 263 Q C -1.021 174.951 176.000 -0.047 0.000 0.993 263 Q CA -0.319 55.379 55.803 -0.175 0.000 0.854 263 Q CB 1.144 29.774 28.738 -0.180 0.000 1.231 263 Q HN 0.650 nan 8.270 nan 0.000 0.462 264 L N 3.663 124.900 121.223 0.023 0.000 3.047 264 L HA 0.353 4.683 4.340 -0.016 0.000 0.242 264 L C 0.884 177.963 176.870 0.348 0.000 1.315 264 L CA -0.688 54.262 54.840 0.184 0.000 1.042 264 L CB 0.735 42.951 42.059 0.261 0.000 1.420 264 L HN 0.622 nan 8.230 nan 0.000 0.517 265 G N -0.016 108.923 108.800 0.232 0.000 2.287 265 G HA2 0.155 4.105 3.960 -0.016 0.000 0.235 265 G HA3 0.155 4.105 3.960 -0.016 0.000 0.235 265 G C 0.926 175.966 174.900 0.234 0.000 1.258 265 G CA 0.404 45.661 45.100 0.261 0.000 0.884 265 G HN 0.546 nan 8.290 nan 0.000 0.518 266 A N 1.649 124.531 122.820 0.103 0.000 2.132 266 A HA 0.112 4.423 4.320 -0.016 0.000 0.213 266 A C 1.813 179.332 177.584 -0.109 0.000 1.154 266 A CA 1.208 53.158 52.037 -0.145 0.000 0.753 266 A CB 0.010 18.661 19.000 -0.581 0.000 0.826 266 A HN 0.647 nan 8.150 nan 0.000 0.469 267 D N 0.231 120.611 120.400 -0.034 0.000 2.392 267 D HA -0.113 4.517 4.640 -0.016 0.000 0.228 267 D C 1.346 177.677 176.300 0.050 0.000 1.003 267 D CA 1.361 55.392 54.000 0.053 0.000 0.917 267 D CB -1.073 39.875 40.800 0.246 0.000 0.890 267 D HN 0.438 nan 8.370 nan 0.000 0.532 268 T N -2.574 112.022 114.554 0.069 0.000 3.081 268 T HA 0.119 4.460 4.350 -0.016 0.000 0.255 268 T C 1.005 175.763 174.700 0.095 0.000 1.113 268 T CA -0.350 61.846 62.100 0.160 0.000 1.082 268 T CB -0.008 69.012 68.868 0.254 0.000 0.939 268 T HN 0.033 nan 8.240 nan 0.000 0.506 269 I N 2.361 122.932 120.570 0.003 0.000 2.472 269 I HA 0.478 4.638 4.170 -0.016 0.000 0.290 269 I C 1.135 177.234 176.117 -0.029 0.000 1.016 269 I CA -1.224 60.049 61.300 -0.045 0.000 1.348 269 I CB 0.436 38.370 38.000 -0.110 0.000 1.417 269 I HN 0.261 nan 8.210 nan 0.000 0.521 270 A N 4.148 126.948 122.820 -0.034 0.000 2.603 270 A HA 0.316 4.626 4.320 -0.016 0.000 0.235 270 A C 1.345 178.902 177.584 -0.045 0.000 1.035 270 A CA 0.888 52.907 52.037 -0.030 0.000 0.755 270 A CB -0.495 18.480 19.000 -0.041 0.000 0.954 270 A HN 1.411 nan 8.150 nan 0.000 0.511 271 G N 1.621 110.403 108.800 -0.030 0.000 2.225 271 G HA2 -0.264 3.686 3.960 -0.016 0.000 0.254 271 G HA3 -0.264 3.686 3.960 -0.016 0.000 0.254 271 G C 0.094 174.978 174.900 -0.027 0.000 0.988 271 G CA 0.684 45.760 45.100 -0.040 0.000 0.625 271 G HN 1.166 nan 8.290 nan 0.000 0.527 272 D N 1.563 121.957 120.400 -0.010 0.000 2.417 272 D HA 0.409 5.039 4.640 -0.016 0.000 0.250 272 D C 0.097 176.439 176.300 0.070 0.000 1.166 272 D CA -0.941 53.083 54.000 0.039 0.000 0.881 272 D CB 1.130 41.968 40.800 0.063 0.000 1.164 272 D HN 0.122 nan 8.370 nan 0.000 0.467 273 P HA -0.193 nan 4.420 nan 0.000 0.223 273 P C 1.162 178.512 177.300 0.084 0.000 1.144 273 P CA 0.900 64.042 63.100 0.069 0.000 0.783 273 P CB 0.134 31.874 31.700 0.066 0.000 0.771 274 M N -1.258 118.421 119.600 0.131 0.000 2.619 274 M HA 0.046 4.517 4.480 -0.016 0.000 0.251 274 M C 0.603 176.955 176.300 0.088 0.000 1.106 274 M CA 0.257 55.644 55.300 0.145 0.000 1.086 274 M CB -0.814 31.926 32.600 0.234 0.000 1.465 274 M HN -0.122 nan 8.290 nan 0.000 0.506 275 C N 1.141 120.475 119.300 0.057 0.000 3.267 275 C HA -0.223 4.227 4.460 -0.016 0.000 0.260 275 C C 1.228 176.220 174.990 0.003 0.000 1.396 275 C CA 0.688 59.725 59.018 0.031 0.000 2.176 275 C CB -1.965 25.795 27.740 0.034 0.000 1.417 275 C HN 0.767 nan 8.230 nan 0.000 0.517 276 S N -0.473 115.204 115.700 -0.039 0.000 3.429 276 S HA 0.388 4.849 4.470 -0.016 0.000 0.237 276 S C 0.412 175.064 174.600 0.085 0.000 1.037 276 S CA 0.133 58.271 58.200 -0.103 0.000 0.806 276 S CB -0.030 62.931 63.200 -0.400 0.000 0.882 276 S HN 0.640 nan 8.310 nan 0.000 0.556 277 F N 2.055 121.992 119.950 -0.021 0.000 2.362 277 F HA 0.448 4.969 4.527 -0.010 0.000 0.311 277 F C 0.883 176.672 175.800 -0.017 0.000 1.161 277 F CA -0.848 57.149 58.000 -0.005 0.000 1.085 277 F CB 0.503 39.511 39.000 0.013 0.000 1.311 277 F HN 0.076 nan 8.300 nan 0.000 0.524 278 N N 1.654 120.464 118.700 0.182 0.000 2.642 278 N HA 0.166 4.897 4.740 -0.016 0.000 0.308 278 N C -0.974 174.535 175.510 -0.002 0.000 1.914 278 N CA -0.135 52.952 53.050 0.063 0.000 0.893 278 N CB 0.283 38.794 38.487 0.040 0.000 1.322 278 N HN 0.329 nan 8.380 nan 0.000 0.490 279 M N 0.477 120.064 119.600 -0.021 0.000 2.288 279 M HA 0.278 4.748 4.480 -0.016 0.000 0.334 279 M C 1.074 177.309 176.300 -0.110 0.000 1.150 279 M CA -0.255 54.982 55.300 -0.105 0.000 1.118 279 M CB 0.619 33.111 32.600 -0.180 0.000 1.501 279 M HN 0.175 nan 8.290 nan 0.000 0.462 280 T N -1.488 112.982 114.554 -0.139 0.000 2.940 280 T HA 0.526 4.866 4.350 -0.016 0.000 0.288 280 T C -2.242 172.332 174.700 -0.210 0.000 1.033 280 T CA -1.837 60.160 62.100 -0.173 0.000 1.033 280 T CB 1.607 70.367 68.868 -0.179 0.000 1.079 280 T HN 0.323 nan 8.240 nan 0.000 0.496 281 P HA -0.081 nan 4.420 nan 0.000 0.219 281 P C 1.680 178.796 177.300 -0.307 0.000 1.146 281 P CA 0.511 63.453 63.100 -0.264 0.000 0.808 281 P CB -0.268 31.216 31.700 -0.361 0.000 0.779 282 V N -0.273 119.372 119.914 -0.449 0.000 2.295 282 V HA -0.188 3.923 4.120 -0.016 0.000 0.246 282 V C 2.626 178.651 176.094 -0.115 0.000 1.049 282 V CA 2.426 64.557 62.300 -0.281 0.000 1.024 282 V CB -2.134 29.535 31.823 -0.256 0.000 0.648 282 V HN 0.150 nan 8.190 nan 0.000 0.447 283 G N -0.051 108.667 108.800 -0.136 0.000 2.421 283 G HA2 -0.204 3.747 3.960 -0.016 0.000 0.216 283 G HA3 -0.204 3.747 3.960 -0.016 0.000 0.216 283 G C 1.624 176.487 174.900 -0.061 0.000 1.171 283 G CA 1.075 46.114 45.100 -0.102 0.000 0.775 283 G HN 0.473 nan 8.290 nan 0.000 0.543 284 I N 1.185 121.704 120.570 -0.084 0.000 2.252 284 I HA -0.084 4.076 4.170 -0.016 0.000 0.245 284 I C 3.054 179.212 176.117 0.068 0.000 1.102 284 I CA 0.930 62.218 61.300 -0.020 0.000 1.385 284 I CB -0.397 37.584 38.000 -0.031 0.000 1.064 284 I HN 0.273 nan 8.210 nan 0.000 0.414 285 G N 0.593 109.454 108.800 0.101 0.000 2.432 285 G HA2 -0.233 3.718 3.960 -0.016 0.000 0.219 285 G HA3 -0.233 3.718 3.960 -0.016 0.000 0.219 285 G C 1.743 176.668 174.900 0.042 0.000 1.135 285 G CA 0.439 45.630 45.100 0.152 0.000 0.767 285 G HN 0.286 nan 8.290 nan 0.000 0.550 286 K N -0.334 120.031 120.400 -0.058 0.000 2.097 286 K HA -0.089 4.222 4.320 -0.016 0.000 0.206 286 K C 2.599 179.172 176.600 -0.045 0.000 1.049 286 K CA 1.232 57.366 56.287 -0.256 0.000 0.933 286 K CB -0.319 31.746 32.500 -0.725 0.000 0.717 286 K HN 0.385 nan 8.250 nan 0.000 0.442 287 C N 0.498 119.879 119.300 0.135 0.000 2.440 287 C HA -0.061 4.389 4.460 -0.016 0.000 0.278 287 C C 2.510 177.576 174.990 0.126 0.000 1.295 287 C CA 0.009 59.182 59.018 0.259 0.000 1.738 287 C CB -0.724 27.168 27.740 0.254 0.000 1.987 287 C HN 0.427 nan 8.230 nan 0.000 0.492 288 L N 1.607 122.873 121.223 0.071 0.000 2.056 288 L HA -0.084 4.247 4.340 -0.016 0.000 0.207 288 L C 2.408 179.253 176.870 -0.042 0.000 1.078 288 L CA 1.850 56.697 54.840 0.013 0.000 0.749 288 L CB -0.783 41.302 42.059 0.044 0.000 0.901 288 L HN 0.240 nan 8.230 nan 0.000 0.433 289 K N -1.705 118.681 120.400 -0.023 0.000 2.032 289 K HA -0.266 4.045 4.320 -0.016 0.000 0.209 289 K C 2.122 178.659 176.600 -0.104 0.000 1.048 289 K CA 2.135 58.386 56.287 -0.060 0.000 0.927 289 K CB -0.514 31.959 32.500 -0.044 0.000 0.712 289 K HN 0.353 nan 8.250 nan 0.000 0.441 290 Y N 1.252 121.460 120.300 -0.153 0.000 2.049 290 Y HA -0.253 4.291 4.550 -0.010 0.000 0.277 290 Y C 1.997 177.480 175.900 -0.694 0.000 1.143 290 Y CA 1.705 59.641 58.100 -0.273 0.000 1.115 290 Y CB -0.235 38.162 38.460 -0.105 0.000 0.975 290 Y HN -0.059 nan 8.280 nan 0.000 0.487 291 I N -0.134 120.095 120.570 -0.567 0.000 2.315 291 I HA -0.359 3.802 4.170 -0.016 0.000 0.251 291 I C 2.265 177.955 176.117 -0.711 0.000 1.125 291 I CA 1.233 61.918 61.300 -1.026 0.000 1.392 291 I CB -0.350 37.376 38.000 -0.458 0.000 1.065 291 I HN 0.324 nan 8.210 nan 0.000 0.424 292 L N 0.115 121.089 121.223 -0.415 0.000 2.109 292 L HA -0.209 4.121 4.340 -0.016 0.000 0.207 292 L C 2.676 179.411 176.870 -0.226 0.000 1.086 292 L CA 1.225 55.925 54.840 -0.234 0.000 0.760 292 L CB -0.643 41.324 42.059 -0.153 0.000 0.910 292 L HN 0.416 nan 8.230 nan 0.000 0.437 293 Q N -0.595 118.999 119.800 -0.344 0.000 2.368 293 Q HA -0.237 4.094 4.340 -0.016 0.000 0.210 293 Q C 1.570 177.487 176.000 -0.138 0.000 0.982 293 Q CA 1.372 57.018 55.803 -0.262 0.000 0.884 293 Q CB -0.319 28.206 28.738 -0.355 0.000 0.933 293 Q HN 0.464 nan 8.270 nan 0.000 0.460 294 W N 0.797 121.930 121.300 -0.278 0.000 2.611 294 W HA 0.037 4.686 4.660 -0.020 0.000 0.251 294 W C 0.543 177.005 176.519 -0.094 0.000 1.265 294 W CA 0.668 57.853 57.345 -0.266 0.000 1.295 294 W CB -0.512 28.750 29.460 -0.331 0.000 1.129 294 W HN 0.392 nan 8.180 nan 0.000 0.630 295 Q N -1.049 118.824 119.800 0.121 0.000 2.461 295 Q HA -0.214 4.117 4.340 -0.016 0.000 0.273 295 Q C -0.008 176.057 176.000 0.108 0.000 1.163 295 Q CA 0.602 56.456 55.803 0.084 0.000 0.929 295 Q CB -1.741 27.037 28.738 0.068 0.000 1.334 295 Q HN 0.210 nan 8.270 nan 0.000 0.499 296 L N -0.762 120.546 121.223 0.141 0.000 2.469 296 L HA 0.653 4.984 4.340 -0.016 0.000 0.253 296 L C 0.719 177.605 176.870 0.027 0.000 1.143 296 L CA -0.410 54.494 54.840 0.106 0.000 0.804 296 L CB 0.525 42.675 42.059 0.152 0.000 1.214 296 L HN 0.225 nan 8.230 nan 0.000 0.476 297 A N 0.524 123.299 122.820 -0.074 0.000 2.488 297 A HA 0.450 4.760 4.320 -0.016 0.000 0.249 297 A C -0.273 177.217 177.584 -0.157 0.000 1.083 297 A CA 0.157 52.092 52.037 -0.169 0.000 0.768 297 A CB -0.153 18.564 19.000 -0.472 0.000 1.017 297 A HN 0.636 nan 8.150 nan 0.000 0.496 298 T N 3.290 117.782 114.554 -0.104 0.000 2.881 298 T HA 0.429 4.770 4.350 -0.016 0.000 0.291 298 T C -0.989 173.648 174.700 -0.105 0.000 0.990 298 T CA -0.335 61.714 62.100 -0.085 0.000 0.976 298 T CB 1.050 69.885 68.868 -0.055 0.000 0.970 298 T HN 0.550 nan 8.240 nan 0.000 0.438 299 L N 5.391 126.549 121.223 -0.108 0.000 2.265 299 L HA 0.558 4.888 4.340 -0.016 0.000 0.289 299 L C -0.885 175.887 176.870 -0.163 0.000 1.033 299 L CA -0.874 53.893 54.840 -0.122 0.000 0.814 299 L CB 0.219 42.227 42.059 -0.085 0.000 1.203 299 L HN 0.561 nan 8.230 nan 0.000 0.423 300 I N 7.104 127.522 120.570 -0.254 0.000 2.307 300 I HA 0.305 4.466 4.170 -0.016 0.000 0.289 300 I C -0.252 175.560 176.117 -0.509 0.000 1.021 300 I CA -0.287 60.783 61.300 -0.383 0.000 1.224 300 I CB 0.883 38.579 38.000 -0.507 0.000 1.376 300 I HN 0.521 nan 8.210 nan 0.000 0.470 301 L N 4.886 125.879 121.223 -0.382 0.000 2.333 301 L HA 0.663 4.993 4.340 -0.016 0.000 0.269 301 L C 1.094 177.746 176.870 -0.364 0.000 1.010 301 L CA -0.575 54.048 54.840 -0.361 0.000 0.818 301 L CB 1.993 43.923 42.059 -0.214 0.000 1.306 301 L HN 0.611 nan 8.230 nan 0.000 0.430 302 G N 0.082 108.611 108.800 -0.453 0.000 3.152 302 G HA2 0.629 4.580 3.960 -0.016 0.000 0.157 302 G HA3 0.629 4.580 3.960 -0.016 0.000 0.157 302 G C 0.233 174.960 174.900 -0.288 0.000 1.786 302 G CA 0.408 45.135 45.100 -0.621 0.000 1.055 302 G HN 0.985 nan 8.290 nan 0.000 0.528 303 G N -2.076 106.592 108.800 -0.220 0.000 2.384 303 G HA2 0.495 4.445 3.960 -0.016 0.000 0.150 303 G HA3 0.495 4.445 3.960 -0.016 0.000 0.150 303 G C 0.318 175.158 174.900 -0.100 0.000 1.269 303 G CA 0.233 45.109 45.100 -0.373 0.000 1.094 303 G HN 1.419 nan 8.290 nan 0.000 0.467 304 G N -0.498 108.325 108.800 0.039 0.000 2.544 304 G HA2 0.654 4.604 3.960 -0.016 0.000 0.242 304 G HA3 0.654 4.604 3.960 -0.016 0.000 0.242 304 G C 0.425 175.113 174.900 -0.352 0.000 1.247 304 G CA 0.706 45.793 45.100 -0.021 0.000 0.840 304 G HN 2.006 nan 8.290 nan 0.000 0.578 305 G N 0.168 108.328 108.800 -1.067 0.000 1.885 305 G HA2 0.369 4.319 3.960 -0.016 0.000 0.309 305 G HA3 0.369 4.319 3.960 -0.016 0.000 0.309 305 G C -0.574 173.831 174.900 -0.825 0.000 1.751 305 G CA -0.511 44.103 45.100 -0.809 0.000 0.949 305 G HN 0.605 nan 8.290 nan 0.000 0.564 306 Y N 1.067 121.355 120.300 -0.020 0.000 2.423 306 Y HA 0.341 4.881 4.550 -0.017 0.000 0.257 306 Y C 1.305 177.172 175.900 -0.055 0.000 1.087 306 Y CA -0.657 57.444 58.100 0.000 0.000 1.258 306 Y CB 1.039 39.541 38.460 0.070 0.000 1.237 306 Y HN 0.470 nan 8.280 nan 0.000 0.517 307 N N 2.330 121.022 118.700 -0.014 0.000 2.439 307 N HA 0.107 4.838 4.740 -0.016 0.000 0.243 307 N C 0.764 176.162 175.510 -0.186 0.000 1.088 307 N CA 0.260 53.254 53.050 -0.093 0.000 0.940 307 N CB 0.604 39.026 38.487 -0.110 0.000 1.180 307 N HN 0.367 nan 8.380 nan 0.000 0.505 308 L N 2.471 123.588 121.223 -0.177 0.000 2.012 308 L HA -0.186 4.145 4.340 -0.016 0.000 0.210 308 L C 2.252 178.942 176.870 -0.301 0.000 1.073 308 L CA 1.510 56.214 54.840 -0.227 0.000 0.748 308 L CB -0.557 41.391 42.059 -0.185 0.000 0.891 308 L HN 0.526 nan 8.230 nan 0.000 0.431 309 A N 0.240 122.841 122.820 -0.367 0.000 1.877 309 A HA -0.213 4.097 4.320 -0.016 0.000 0.216 309 A C 2.021 179.413 177.584 -0.320 0.000 1.186 309 A CA 1.953 53.662 52.037 -0.546 0.000 0.620 309 A CB -0.609 17.895 19.000 -0.826 0.000 0.822 309 A HN 0.399 nan 8.150 nan 0.000 0.443 310 N N -0.241 118.295 118.700 -0.275 0.000 2.149 310 N HA -0.102 4.629 4.740 -0.016 0.000 0.188 310 N C 1.723 177.048 175.510 -0.309 0.000 1.019 310 N CA 1.878 54.792 53.050 -0.228 0.000 0.857 310 N CB -0.694 37.672 38.487 -0.201 0.000 0.997 310 N HN 0.511 nan 8.380 nan 0.000 0.426 311 T N 0.413 114.714 114.554 -0.422 0.000 2.643 311 T HA -0.078 4.262 4.350 -0.016 0.000 0.264 311 T C 1.921 176.215 174.700 -0.677 0.000 1.045 311 T CA 1.537 63.200 62.100 -0.727 0.000 1.155 311 T CB -0.514 67.864 68.868 -0.818 0.000 0.863 311 T HN 0.336 nan 8.240 nan 0.000 0.420 312 A N 1.650 124.248 122.820 -0.370 0.000 1.908 312 A HA -0.154 4.157 4.320 -0.016 0.000 0.218 312 A C 2.352 179.898 177.584 -0.064 0.000 1.181 312 A CA 1.657 53.606 52.037 -0.147 0.000 0.627 312 A CB -0.593 18.446 19.000 0.066 0.000 0.818 312 A HN 0.396 nan 8.150 nan 0.000 0.445 313 R N -1.109 119.400 120.500 0.015 0.000 2.094 313 R HA -0.227 4.104 4.340 -0.016 0.000 0.239 313 R C 2.483 178.737 176.300 -0.076 0.000 1.137 313 R CA 1.787 57.903 56.100 0.028 0.000 0.943 313 R CB -1.043 29.276 30.300 0.030 0.000 0.850 313 R HN 0.710 nan 8.270 nan 0.000 0.433 314 C N -0.118 119.063 119.300 -0.197 0.000 2.413 314 C HA -0.128 4.323 4.460 -0.016 0.000 0.277 314 C C 2.365 177.301 174.990 -0.089 0.000 1.228 314 C CA 0.523 59.429 59.018 -0.188 0.000 1.731 314 C CB -1.114 26.418 27.740 -0.346 0.000 2.042 314 C HN 0.633 nan 8.230 nan 0.000 0.468 315 W N 0.720 121.765 121.300 -0.426 0.000 2.467 315 W HA 0.098 4.748 4.660 -0.017 0.000 0.275 315 W C 2.630 178.778 176.519 -0.617 0.000 1.239 315 W CA 1.170 57.972 57.345 -0.906 0.000 1.266 315 W CB -1.833 26.647 29.460 -1.633 0.000 1.112 315 W HN 0.331 nan 8.180 nan 0.000 0.576 316 T N 0.341 114.797 114.554 -0.162 0.000 2.622 316 T HA -0.293 4.047 4.350 -0.016 0.000 0.266 316 T C 1.501 176.120 174.700 -0.135 0.000 1.047 316 T CA 1.956 63.976 62.100 -0.134 0.000 1.159 316 T CB -0.880 67.918 68.868 -0.116 0.000 0.863 316 T HN 0.084 nan 8.240 nan 0.000 0.422 317 Y N 1.906 122.088 120.300 -0.198 0.000 2.040 317 Y HA -0.217 4.323 4.550 -0.016 0.000 0.275 317 Y C 2.132 177.986 175.900 -0.077 0.000 1.171 317 Y CA 1.422 59.425 58.100 -0.163 0.000 1.123 317 Y CB -0.675 37.711 38.460 -0.125 0.000 0.963 317 Y HN 0.139 nan 8.280 nan 0.000 0.493 318 L N -1.001 120.256 121.223 0.056 0.000 2.042 318 L HA -0.297 4.033 4.340 -0.016 0.000 0.210 318 L C 2.292 179.202 176.870 0.067 0.000 1.076 318 L CA 2.007 56.899 54.840 0.087 0.000 0.749 318 L CB -1.211 41.033 42.059 0.309 0.000 0.893 318 L HN 0.254 nan 8.230 nan 0.000 0.432 319 T N -0.154 114.498 114.554 0.163 0.000 2.803 319 T HA -0.158 4.183 4.350 -0.016 0.000 0.269 319 T C 1.856 176.526 174.700 -0.051 0.000 1.052 319 T CA 1.227 63.416 62.100 0.149 0.000 1.136 319 T CB -0.634 68.349 68.868 0.191 0.000 0.864 319 T HN 0.607 nan 8.240 nan 0.000 0.467 320 G N 1.749 110.436 108.800 -0.187 0.000 2.545 320 G HA2 -0.247 3.704 3.960 -0.016 0.000 0.217 320 G HA3 -0.247 3.704 3.960 -0.016 0.000 0.217 320 G C 1.841 176.590 174.900 -0.251 0.000 1.218 320 G CA 1.492 46.426 45.100 -0.277 0.000 0.787 320 G HN 0.557 nan 8.290 nan 0.000 0.571 321 V N -0.163 119.557 119.914 -0.324 0.000 2.490 321 V HA -0.086 4.024 4.120 -0.016 0.000 0.250 321 V C 2.629 178.651 176.094 -0.121 0.000 1.061 321 V CA 1.890 64.054 62.300 -0.227 0.000 1.064 321 V CB -0.416 31.273 31.823 -0.225 0.000 0.670 321 V HN 0.378 nan 8.190 nan 0.000 0.461 322 I N 0.137 120.659 120.570 -0.080 0.000 2.142 322 I HA -0.198 3.962 4.170 -0.016 0.000 0.240 322 I C 2.473 178.556 176.117 -0.057 0.000 1.078 322 I CA 2.097 63.367 61.300 -0.050 0.000 1.343 322 I CB -0.332 37.659 38.000 -0.016 0.000 1.046 322 I HN 0.258 nan 8.210 nan 0.000 0.405 323 L N 0.472 121.658 121.223 -0.062 0.000 2.456 323 L HA 0.005 4.335 4.340 -0.016 0.000 0.224 323 L C 1.570 178.399 176.870 -0.069 0.000 1.148 323 L CA 0.680 55.485 54.840 -0.059 0.000 0.825 323 L CB -0.895 41.127 42.059 -0.061 0.000 0.937 323 L HN 0.570 nan 8.230 nan 0.000 0.450 324 G N 0.635 109.382 108.800 -0.089 0.000 2.225 324 G HA2 -0.285 3.665 3.960 -0.016 0.000 0.267 324 G HA3 -0.285 3.665 3.960 -0.016 0.000 0.267 324 G C 0.154 175.003 174.900 -0.085 0.000 1.024 324 G CA 0.126 45.173 45.100 -0.087 0.000 0.784 324 G HN 0.338 nan 8.290 nan 0.000 0.507 325 K N 0.786 121.124 120.400 -0.102 0.000 2.339 325 K HA 0.405 4.716 4.320 -0.016 0.000 0.264 325 K C 0.366 176.896 176.600 -0.117 0.000 0.986 325 K CA -0.337 55.897 56.287 -0.088 0.000 0.866 325 K CB 1.708 34.166 32.500 -0.071 0.000 1.103 325 K HN 0.221 nan 8.250 nan 0.000 0.441 326 T N 3.770 118.274 114.554 -0.085 0.000 2.888 326 T HA 0.215 4.556 4.350 -0.016 0.000 0.301 326 T C 0.248 174.918 174.700 -0.051 0.000 1.001 326 T CA -0.310 61.745 62.100 -0.075 0.000 1.147 326 T CB 0.077 68.927 68.868 -0.030 0.000 0.931 326 T HN 0.345 nan 8.240 nan 0.000 0.541 327 L N 4.027 125.211 121.223 -0.065 0.000 2.360 327 L HA 0.423 4.754 4.340 -0.016 0.000 0.271 327 L C 0.998 177.931 176.870 0.104 0.000 1.057 327 L CA -1.053 53.762 54.840 -0.042 0.000 0.803 327 L CB 1.568 43.428 42.059 -0.332 0.000 1.207 327 L HN 0.650 nan 8.230 nan 0.000 0.445 328 S N 0.522 116.386 115.700 0.273 0.000 2.546 328 S HA -0.056 4.405 4.470 -0.016 0.000 0.290 328 S C 1.233 175.995 174.600 0.270 0.000 1.290 328 S CA 0.057 58.404 58.200 0.245 0.000 1.069 328 S CB 0.836 64.155 63.200 0.198 0.000 0.846 328 S HN 0.703 nan 8.310 nan 0.000 0.495 329 S N 3.125 118.920 115.700 0.158 0.000 2.383 329 S HA -0.094 4.366 4.470 -0.016 0.000 0.227 329 S C 0.500 175.192 174.600 0.153 0.000 1.026 329 S CA 1.099 59.383 58.200 0.140 0.000 0.981 329 S CB -0.516 62.736 63.200 0.088 0.000 0.818 329 S HN 0.923 nan 8.310 nan 0.000 0.472 330 E N 1.637 121.912 120.200 0.125 0.000 2.324 330 E HA 0.222 4.562 4.350 -0.016 0.000 0.271 330 E C -0.334 176.334 176.600 0.112 0.000 1.028 330 E CA -0.427 56.045 56.400 0.120 0.000 0.890 330 E CB 0.321 30.073 29.700 0.088 0.000 1.004 330 E HN 0.206 nan 8.360 nan 0.000 0.431 331 I N 5.162 125.826 120.570 0.157 0.000 2.668 331 I HA 0.052 4.213 4.170 -0.016 0.000 0.285 331 I C -1.712 174.494 176.117 0.147 0.000 1.168 331 I CA -1.599 59.764 61.300 0.103 0.000 1.424 331 I CB -0.157 37.902 38.000 0.098 0.000 1.377 331 I HN 0.575 nan 8.210 nan 0.000 0.560 332 P HA 0.140 nan 4.420 nan 0.000 0.277 332 P C -0.649 176.727 177.300 0.128 0.000 1.240 332 P CA -0.412 62.632 63.100 -0.094 0.000 0.798 332 P CB 0.781 32.285 31.700 -0.326 0.000 0.979 333 D N 1.178 121.479 120.400 -0.165 0.000 2.399 333 D HA 0.191 4.822 4.640 -0.016 0.000 0.241 333 D C 0.075 176.439 176.300 0.107 0.000 1.133 333 D CA 0.781 54.602 54.000 -0.299 0.000 0.890 333 D CB 0.333 40.773 40.800 -0.601 0.000 1.201 333 D HN 0.511 nan 8.370 nan 0.000 0.432 334 H N 0.381 119.422 119.070 -0.047 0.000 2.868 334 H HA 0.136 4.682 4.556 -0.016 0.000 0.278 334 H C 0.432 175.765 175.328 0.008 0.000 1.454 334 H CA -0.683 55.355 56.048 -0.018 0.000 1.145 334 H CB 0.189 29.957 29.762 0.010 0.000 1.808 334 H HN 0.453 nan 8.280 nan 0.000 0.500 335 E N 0.038 120.168 120.200 -0.115 0.000 2.239 335 E HA -0.235 4.106 4.350 -0.016 0.000 0.240 335 E C 0.347 176.621 176.600 -0.543 0.000 1.079 335 E CA 2.763 58.925 56.400 -0.397 0.000 0.991 335 E CB -0.261 29.093 29.700 -0.577 0.000 0.863 335 E HN 0.380 nan 8.360 nan 0.000 0.491 336 F N -0.394 119.445 119.950 -0.184 0.000 2.798 336 F HA 0.152 4.670 4.527 -0.015 0.000 0.291 336 F C 1.213 176.992 175.800 -0.034 0.000 1.174 336 F CA -0.445 57.533 58.000 -0.035 0.000 1.392 336 F CB -0.332 38.777 39.000 0.182 0.000 0.966 336 F HN 0.030 nan 8.300 nan 0.000 0.509 337 F N 1.550 121.307 119.950 -0.322 0.000 2.120 337 F HA -0.313 4.205 4.527 -0.015 0.000 0.300 337 F C 2.467 178.484 175.800 0.362 0.000 1.095 337 F CA 2.210 60.179 58.000 -0.052 0.000 1.249 337 F CB -0.304 38.624 39.000 -0.120 0.000 0.995 337 F HN 0.104 nan 8.300 nan 0.000 0.480 338 T N -0.865 113.843 114.554 0.257 0.000 2.849 338 T HA -0.153 4.188 4.350 -0.016 0.000 0.270 338 T C 2.027 176.763 174.700 0.060 0.000 1.066 338 T CA 0.894 63.114 62.100 0.199 0.000 1.130 338 T CB -0.955 68.011 68.868 0.164 0.000 0.864 338 T HN 0.348 nan 8.240 nan 0.000 0.481 339 A N 0.441 123.306 122.820 0.076 0.000 2.121 339 A HA 0.089 4.400 4.320 -0.016 0.000 0.218 339 A C 1.574 178.923 177.584 -0.392 0.000 1.154 339 A CA 0.579 52.527 52.037 -0.148 0.000 0.679 339 A CB -0.809 18.078 19.000 -0.189 0.000 0.795 339 A HN 0.628 nan 8.150 nan 0.000 0.458 340 Y N -0.063 120.070 120.300 -0.278 0.000 2.466 340 Y HA 0.313 4.853 4.550 -0.016 0.000 0.272 340 Y C 1.689 177.099 175.900 -0.817 0.000 1.169 340 Y CA -0.530 57.337 58.100 -0.387 0.000 1.285 340 Y CB -0.402 37.938 38.460 -0.199 0.000 1.078 340 Y HN 0.257 nan 8.280 nan 0.000 0.523 341 G N 1.078 109.282 108.800 -0.993 0.000 2.572 341 G HA2 0.234 4.184 3.960 -0.016 0.000 0.261 341 G HA3 0.234 4.184 3.960 -0.016 0.000 0.261 341 G C -1.164 173.439 174.900 -0.495 0.000 1.197 341 G CA -0.836 43.571 45.100 -1.155 0.000 0.870 341 G HN 0.071 nan 8.290 nan 0.000 0.548 342 P HA 0.040 nan 4.420 nan 0.000 0.219 342 P C 0.712 177.860 177.300 -0.254 0.000 1.154 342 P CA 0.685 63.621 63.100 -0.274 0.000 0.826 342 P CB 0.442 32.086 31.700 -0.093 0.000 0.795 343 D N -1.368 118.919 120.400 -0.189 0.000 2.348 343 D HA -0.082 4.549 4.640 -0.016 0.000 0.216 343 D C 0.117 176.448 176.300 0.053 0.000 0.970 343 D CA 0.419 54.398 54.000 -0.035 0.000 0.889 343 D CB -0.525 40.260 40.800 -0.026 0.000 0.912 343 D HN 0.137 nan 8.370 nan 0.000 0.524 344 Y N -1.118 119.170 120.300 -0.021 0.000 3.721 344 Y HA -0.272 4.268 4.550 -0.015 0.000 0.218 344 Y C 0.373 176.293 175.900 0.032 0.000 1.188 344 Y CA 0.075 58.153 58.100 -0.037 0.000 1.607 344 Y CB -2.142 36.278 38.460 -0.066 0.000 1.496 344 Y HN -0.066 nan 8.280 nan 0.000 0.626 345 V N -3.569 116.419 119.914 0.123 0.000 3.046 345 V HA 0.607 4.718 4.120 -0.016 0.000 0.316 345 V C 0.652 176.814 176.094 0.113 0.000 1.104 345 V CA -0.929 61.442 62.300 0.117 0.000 1.006 345 V CB 1.889 33.759 31.823 0.078 0.000 1.058 345 V HN -0.016 nan 8.190 nan 0.000 0.440 346 L N 0.238 121.529 121.223 0.112 0.000 2.209 346 L HA 0.348 4.678 4.340 -0.016 0.000 0.207 346 L C 1.164 178.038 176.870 0.007 0.000 1.094 346 L CA 1.352 56.248 54.840 0.093 0.000 0.790 346 L CB -0.392 41.736 42.059 0.116 0.000 0.932 346 L HN 0.904 nan 8.230 nan 0.000 0.447 347 E N -0.274 119.917 120.200 -0.015 0.000 2.373 347 E HA 0.377 4.717 4.350 -0.016 0.000 0.263 347 E C -0.679 175.876 176.600 -0.075 0.000 1.073 347 E CA 0.192 56.544 56.400 -0.080 0.000 0.894 347 E CB 1.086 30.747 29.700 -0.065 0.000 1.008 347 E HN 0.121 nan 8.360 nan 0.000 0.420 348 I N 1.172 121.675 120.570 -0.111 0.000 2.474 348 I HA 0.212 4.373 4.170 -0.016 0.000 0.294 348 I C -0.411 175.655 176.117 -0.085 0.000 1.005 348 I CA -0.601 60.641 61.300 -0.096 0.000 1.113 348 I CB 2.073 40.004 38.000 -0.115 0.000 1.289 348 I HN 0.336 nan 8.210 nan 0.000 0.436 349 T N 6.791 121.305 114.554 -0.066 0.000 2.749 349 T HA 0.287 4.628 4.350 -0.016 0.000 0.295 349 T C -2.332 172.337 174.700 -0.052 0.000 0.936 349 T CA -1.059 61.008 62.100 -0.054 0.000 1.060 349 T CB 0.532 69.374 68.868 -0.042 0.000 0.904 349 T HN 0.260 nan 8.240 nan 0.000 0.500 350 P HA 0.127 nan 4.420 nan 0.000 0.265 350 P C -0.045 177.239 177.300 -0.026 0.000 1.187 350 P CA -0.069 63.009 63.100 -0.036 0.000 0.766 350 P CB 0.417 32.097 31.700 -0.033 0.000 0.820 351 S N 1.229 116.918 115.700 -0.018 0.000 2.579 351 S HA 0.161 4.622 4.470 -0.016 0.000 0.275 351 S C 0.237 174.834 174.600 -0.006 0.000 1.345 351 S CA -0.468 57.726 58.200 -0.011 0.000 1.031 351 S CB -0.198 62.999 63.200 -0.004 0.000 0.892 351 S HN 0.615 nan 8.310 nan 0.000 0.529 352 C N 4.475 123.772 119.300 -0.005 0.000 2.200 352 C HA 0.822 5.273 4.460 -0.016 0.000 0.328 352 C C -0.133 174.859 174.990 0.003 0.000 1.148 352 C CA -1.119 57.898 59.018 -0.002 0.000 1.624 352 C CB -1.652 26.085 27.740 -0.004 0.000 2.167 352 C HN 0.932 nan 8.230 nan 0.000 0.484 353 R N 2.143 122.647 120.500 0.007 0.000 2.734 353 R HA 0.778 5.109 4.340 -0.016 0.000 0.271 353 R C -3.123 173.185 176.300 0.014 0.000 1.021 353 R CA -1.280 54.827 56.100 0.011 0.000 0.893 353 R CB 0.215 30.524 30.300 0.015 0.000 1.244 353 R HN 0.397 nan 8.270 nan 0.000 0.464 354 P HA -0.021 nan 4.420 nan 0.000 0.266 354 P C -0.902 176.409 177.300 0.019 0.000 1.195 354 P CA 0.082 63.190 63.100 0.014 0.000 0.768 354 P CB 0.508 32.216 31.700 0.013 0.000 0.838 355 D N 2.786 123.194 120.400 0.014 0.000 2.483 355 D HA 0.032 4.662 4.640 -0.016 0.000 0.220 355 D C 0.939 177.247 176.300 0.012 0.000 1.173 355 D CA -0.270 53.739 54.000 0.014 0.000 0.964 355 D CB 0.070 40.871 40.800 0.003 0.000 1.046 355 D HN 0.177 nan 8.370 nan 0.000 0.517 356 R N 2.093 122.606 120.500 0.022 0.000 2.366 356 R HA 0.029 4.360 4.340 -0.016 0.000 0.201 356 R C -0.062 176.248 176.300 0.016 0.000 1.057 356 R CA 0.156 56.269 56.100 0.020 0.000 1.086 356 R CB -0.347 29.970 30.300 0.027 0.000 0.914 356 R HN 0.240 nan 8.270 nan 0.000 0.476 357 N N 2.347 121.051 118.700 0.006 0.000 2.602 357 N HA 0.045 4.776 4.740 -0.016 0.000 0.238 357 N C -0.184 175.318 175.510 -0.013 0.000 1.084 357 N CA 0.093 53.139 53.050 -0.007 0.000 0.952 357 N CB 0.991 39.460 38.487 -0.029 0.000 1.244 357 N HN 0.319 nan 8.380 nan 0.000 0.512 358 E N 2.819 123.014 120.200 -0.009 0.000 2.415 358 E HA 0.043 4.383 4.350 -0.016 0.000 0.263 358 E C -1.556 175.033 176.600 -0.018 0.000 0.995 358 E CA -1.240 55.154 56.400 -0.010 0.000 0.915 358 E CB -0.073 29.623 29.700 -0.007 0.000 0.951 358 E HN 0.349 nan 8.360 nan 0.000 0.449 359 P HA -0.176 nan 4.420 nan 0.000 0.228 359 P C 1.359 178.645 177.300 -0.023 0.000 1.151 359 P CA 1.939 65.024 63.100 -0.025 0.000 0.770 359 P CB -0.175 31.513 31.700 -0.020 0.000 0.786 360 H N 0.979 120.038 119.070 -0.018 0.000 2.270 360 H HA -0.035 4.512 4.556 -0.016 0.000 0.299 360 H C 2.197 177.513 175.328 -0.021 0.000 1.077 360 H CA 1.932 57.970 56.048 -0.016 0.000 1.294 360 H CB -1.034 28.721 29.762 -0.011 0.000 1.371 360 H HN -0.058 nan 8.280 nan 0.000 0.491 361 R N 0.280 120.766 120.500 -0.023 0.000 2.148 361 R HA -0.060 4.271 4.340 -0.016 0.000 0.227 361 R C 2.301 178.576 176.300 -0.041 0.000 1.103 361 R CA 1.103 57.184 56.100 -0.030 0.000 0.983 361 R CB -0.472 29.812 30.300 -0.027 0.000 0.874 361 R HN 0.538 nan 8.270 nan 0.000 0.451 362 I N 0.876 121.419 120.570 -0.045 0.000 2.127 362 I HA -0.291 3.870 4.170 -0.016 0.000 0.241 362 I C 2.422 178.509 176.117 -0.051 0.000 1.075 362 I CA 1.470 62.735 61.300 -0.059 0.000 1.334 362 I CB -1.297 36.664 38.000 -0.066 0.000 1.040 362 I HN 0.153 nan 8.210 nan 0.000 0.405 363 Q N 0.871 120.648 119.800 -0.038 0.000 2.170 363 Q HA -0.207 4.124 4.340 -0.016 0.000 0.203 363 Q C 2.131 178.122 176.000 -0.015 0.000 0.976 363 Q CA 1.492 57.279 55.803 -0.028 0.000 0.858 363 Q CB -0.160 28.564 28.738 -0.022 0.000 0.907 363 Q HN 0.504 nan 8.270 nan 0.000 0.433 364 Q N -0.801 118.989 119.800 -0.015 0.000 2.437 364 Q HA -0.027 4.303 4.340 -0.016 0.000 0.210 364 Q C 1.444 177.444 176.000 0.000 0.000 0.972 364 Q CA 0.879 56.680 55.803 -0.003 0.000 0.903 364 Q CB 0.170 28.899 28.738 -0.015 0.000 0.967 364 Q HN 0.454 nan 8.270 nan 0.000 0.486 365 I N -0.841 119.716 120.570 -0.022 0.000 3.172 365 I HA -0.123 4.037 4.170 -0.016 0.000 0.278 365 I C 1.615 177.735 176.117 0.005 0.000 1.174 365 I CA 0.190 61.471 61.300 -0.030 0.000 1.445 365 I CB 0.280 38.233 38.000 -0.078 0.000 1.175 365 I HN 0.177 nan 8.210 nan 0.000 0.447 366 L N 0.744 121.957 121.223 -0.016 0.000 1.989 366 L HA -0.263 4.067 4.340 -0.016 0.000 0.211 366 L C 2.231 179.107 176.870 0.009 0.000 1.071 366 L CA 1.559 56.388 54.840 -0.020 0.000 0.749 366 L CB -0.939 41.097 42.059 -0.039 0.000 0.890 366 L HN 0.341 nan 8.230 nan 0.000 0.431 367 N N -0.282 118.431 118.700 0.022 0.000 2.025 367 N HA -0.272 4.458 4.740 -0.016 0.000 0.194 367 N C 1.714 177.247 175.510 0.037 0.000 1.044 367 N CA 1.510 54.574 53.050 0.022 0.000 0.851 367 N CB -0.913 37.590 38.487 0.027 0.000 1.036 367 N HN 0.263 nan 8.380 nan 0.000 0.422 368 Y N 1.132 121.406 120.300 -0.044 0.000 2.181 368 Y HA -0.178 4.357 4.550 -0.025 0.000 0.284 368 Y C 2.120 177.992 175.900 -0.047 0.000 1.179 368 Y CA 1.458 59.532 58.100 -0.044 0.000 1.179 368 Y CB -0.255 38.176 38.460 -0.048 0.000 0.973 368 Y HN 0.052 nan 8.280 nan 0.000 0.519 369 I N -0.209 120.438 120.570 0.128 0.000 2.235 369 I HA -0.249 3.912 4.170 -0.016 0.000 0.241 369 I C 2.679 178.780 176.117 -0.026 0.000 1.085 369 I CA 1.480 62.808 61.300 0.047 0.000 1.378 369 I CB -0.835 37.184 38.000 0.030 0.000 1.076 369 I HN 0.138 nan 8.210 nan 0.000 0.415 370 K N 1.123 121.507 120.400 -0.026 0.000 2.059 370 K HA -0.174 4.137 4.320 -0.016 0.000 0.212 370 K C 2.165 178.724 176.600 -0.067 0.000 1.050 370 K CA 1.890 58.153 56.287 -0.040 0.000 0.927 370 K CB -2.123 30.360 32.500 -0.029 0.000 0.714 370 K HN 0.573 nan 8.250 nan 0.000 0.447 371 G N 0.564 109.308 108.800 -0.093 0.000 2.422 371 G HA2 -0.265 3.686 3.960 -0.016 0.000 0.218 371 G HA3 -0.265 3.686 3.960 -0.016 0.000 0.218 371 G C 1.672 176.449 174.900 -0.206 0.000 1.140 371 G CA 0.960 45.983 45.100 -0.129 0.000 0.775 371 G HN 0.745 nan 8.290 nan 0.000 0.545 372 N N -0.354 118.207 118.700 -0.231 0.000 2.309 372 N HA -0.044 4.687 4.740 -0.016 0.000 0.182 372 N C 1.706 177.059 175.510 -0.261 0.000 1.018 372 N CA 0.226 53.105 53.050 -0.285 0.000 0.876 372 N CB -0.025 38.428 38.487 -0.057 0.000 0.972 372 N HN 0.125 nan 8.380 nan 0.000 0.434 373 L N 1.722 122.857 121.223 -0.147 0.000 2.313 373 L HA -0.013 4.318 4.340 -0.016 0.000 0.214 373 L C 1.747 178.559 176.870 -0.097 0.000 1.119 373 L CA 1.222 55.990 54.840 -0.119 0.000 0.809 373 L CB -0.242 41.773 42.059 -0.073 0.000 0.933 373 L HN 0.008 nan 8.230 nan 0.000 0.449 374 K N -1.148 119.212 120.400 -0.067 0.000 2.519 374 K HA -0.108 4.202 4.320 -0.016 0.000 0.196 374 K C 1.183 177.755 176.600 -0.047 0.000 1.041 374 K CA 0.819 57.086 56.287 -0.034 0.000 0.954 374 K CB -0.172 32.322 32.500 -0.010 0.000 0.774 374 K HN 0.585 nan 8.250 nan 0.000 0.480 375 H N 0.016 118.885 119.070 -0.336 0.000 2.648 375 H HA 0.054 4.601 4.556 -0.016 0.000 0.265 375 H C 0.438 175.636 175.328 -0.216 0.000 0.961 375 H CA -0.063 55.757 56.048 -0.380 0.000 1.185 375 H CB 0.858 30.087 29.762 -0.887 0.000 1.449 375 H HN -0.046 nan 8.280 nan 0.000 0.523 376 V N -0.344 119.508 119.914 -0.104 0.000 2.350 376 V HA 0.776 4.887 4.120 -0.016 0.000 0.276 376 V C 0.095 176.191 176.094 0.003 0.000 1.028 376 V CA -0.476 61.759 62.300 -0.109 0.000 0.860 376 V CB 0.392 31.941 31.823 -0.458 0.000 0.990 376 V HN 0.089 nan 8.190 nan 0.000 0.453 377 V N 0.000 119.968 119.914 0.090 0.000 2.409 377 V HA 0.000 4.111 4.120 -0.016 0.000 0.244 377 V CA 0.000 62.426 62.300 0.211 0.000 1.235 377 V CB 0.000 nan 31.823 nan 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556