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 1ofi_1_B DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAGGXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKXXXXXX XVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.551 174.600 -0.083 0.000 1.055 2 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 2 S CB 0.000 63.133 63.200 -0.111 0.000 0.593 3 E N 0.709 120.804 120.200 -0.175 0.000 2.239 3 E HA 0.612 4.962 4.350 -0.000 0.000 0.261 3 E C -0.388 176.063 176.600 -0.249 0.000 1.016 3 E CA -0.660 55.651 56.400 -0.149 0.000 0.882 3 E CB 0.619 30.300 29.700 -0.031 0.000 1.190 3 E HN 0.544 nan 8.360 nan 0.000 0.415 4 M N 0.655 120.164 119.600 -0.150 0.000 2.240 4 M HA 0.148 4.627 4.480 -0.000 0.000 0.317 4 M C 0.498 176.691 176.300 -0.180 0.000 1.087 4 M CA 0.017 55.230 55.300 -0.144 0.000 1.176 4 M CB -0.036 32.516 32.600 -0.079 0.000 1.439 4 M HN 0.591 nan 8.290 nan 0.000 0.452 5 T N -1.916 112.545 114.554 -0.155 0.000 2.929 5 T HA 0.364 4.713 4.350 -0.000 0.000 0.284 5 T C -2.223 172.438 174.700 -0.065 0.000 1.014 5 T CA -1.951 60.068 62.100 -0.137 0.000 1.051 5 T CB 1.614 70.398 68.868 -0.140 0.000 1.028 5 T HN 0.338 nan 8.240 nan 0.000 0.485 6 P HA -0.230 nan 4.420 nan 0.000 0.219 6 P C 1.749 179.040 177.300 -0.015 0.000 1.159 6 P CA 1.467 64.561 63.100 -0.009 0.000 0.944 6 P CB 0.053 31.757 31.700 0.007 0.000 0.792 7 R N -0.374 120.115 120.500 -0.019 0.000 2.117 7 R HA -0.194 4.146 4.340 -0.000 0.000 0.243 7 R C 2.275 178.562 176.300 -0.022 0.000 1.143 7 R CA 1.724 57.813 56.100 -0.018 0.000 0.968 7 R CB -0.526 29.762 30.300 -0.019 0.000 0.863 7 R HN 0.428 nan 8.270 nan 0.000 0.444 8 E N 0.208 120.388 120.200 -0.034 0.000 2.072 8 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 8 E C 2.104 178.688 176.600 -0.027 0.000 0.985 8 E CA 0.969 57.348 56.400 -0.036 0.000 0.801 8 E CB -0.174 29.493 29.700 -0.054 0.000 0.750 8 E HN 0.316 nan 8.360 nan 0.000 0.452 9 I N 1.118 121.672 120.570 -0.026 0.000 2.053 9 I HA -0.333 3.836 4.170 -0.000 0.000 0.236 9 I C 2.438 178.551 176.117 -0.007 0.000 1.038 9 I CA 1.277 62.567 61.300 -0.016 0.000 1.304 9 I CB -0.347 37.648 38.000 -0.009 0.000 1.023 9 I HN -0.022 nan 8.210 nan 0.000 0.395 10 V N -0.273 119.639 119.914 -0.004 0.000 2.453 10 V HA -0.344 3.776 4.120 -0.000 0.000 0.252 10 V C 2.491 178.586 176.094 0.002 0.000 1.068 10 V CA 2.202 64.503 62.300 0.002 0.000 1.070 10 V CB -0.743 31.081 31.823 0.003 0.000 0.664 10 V HN 0.431 nan 8.190 nan 0.000 0.461 11 S N -0.818 114.879 115.700 -0.005 0.000 2.383 11 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 11 S C 2.003 176.601 174.600 -0.003 0.000 1.026 11 S CA 1.544 59.740 58.200 -0.007 0.000 0.981 11 S CB -0.161 63.031 63.200 -0.013 0.000 0.818 11 S HN 0.671 nan 8.310 nan 0.000 0.472 12 E N 0.640 120.839 120.200 -0.001 0.000 2.268 12 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 12 E C 1.611 178.243 176.600 0.053 0.000 0.995 12 E CA 0.657 57.063 56.400 0.010 0.000 0.836 12 E CB -0.054 29.647 29.700 0.001 0.000 0.763 12 E HN 0.497 nan 8.360 nan 0.000 0.491 13 L N 0.123 121.371 121.223 0.041 0.000 2.446 13 L HA 0.015 4.355 4.340 -0.000 0.000 0.219 13 L C 1.235 178.140 176.870 0.058 0.000 1.116 13 L CA 0.312 55.191 54.840 0.065 0.000 0.844 13 L CB 0.029 42.104 42.059 0.026 0.000 0.970 13 L HN 0.026 nan 8.230 nan 0.000 0.457 14 D N 0.265 120.679 120.400 0.023 0.000 2.269 14 D HA -0.134 4.506 4.640 -0.000 0.000 0.208 14 D C 1.414 177.705 176.300 -0.015 0.000 0.963 14 D CA 0.836 54.842 54.000 0.009 0.000 0.864 14 D CB 0.055 40.855 40.800 -0.000 0.000 0.936 14 D HN 0.446 nan 8.370 nan 0.000 0.505 15 Q N -0.414 119.355 119.800 -0.052 0.000 2.344 15 Q HA 0.026 4.366 4.340 -0.000 0.000 0.212 15 Q C 0.173 175.896 176.000 -0.461 0.000 0.943 15 Q CA 0.425 56.112 55.803 -0.193 0.000 0.955 15 Q CB 0.143 28.753 28.738 -0.214 0.000 1.000 15 Q HN 0.484 nan 8.270 nan 0.000 0.488 16 H N -2.632 116.455 119.070 0.028 0.000 3.723 16 H HA 0.206 4.762 4.556 -0.000 0.000 0.254 16 H C -0.920 174.414 175.328 0.011 0.000 1.097 16 H CA -0.232 55.828 56.048 0.019 0.000 1.170 16 H CB 0.944 30.701 29.762 -0.010 0.000 1.378 16 H HN 0.002 nan 8.280 nan 0.000 0.834 17 I N 1.361 121.997 120.570 0.110 0.000 2.769 17 I HA 0.271 4.440 4.170 -0.000 0.000 0.298 17 I C -1.093 175.054 176.117 0.050 0.000 1.128 17 I CA -0.767 60.577 61.300 0.074 0.000 1.031 17 I CB 2.397 40.428 38.000 0.052 0.000 1.235 17 I HN -0.020 nan 8.210 nan 0.000 0.423 18 I N 4.133 124.732 120.570 0.049 0.000 2.362 18 I HA 0.679 4.849 4.170 -0.000 0.000 0.289 18 I C 0.774 176.908 176.117 0.028 0.000 0.994 18 I CA -0.019 61.302 61.300 0.035 0.000 1.158 18 I CB 0.234 38.259 38.000 0.041 0.000 1.315 18 I HN 0.820 nan 8.210 nan 0.000 0.451 19 G N 6.400 115.210 108.800 0.018 0.000 2.512 19 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.240 19 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.240 19 G C -0.307 174.604 174.900 0.018 0.000 1.246 19 G CA -0.328 44.780 45.100 0.013 0.000 0.919 19 G HN 0.582 nan 8.290 nan 0.000 0.577 20 Q N -2.421 117.390 119.800 0.019 0.000 2.452 20 Q HA -0.243 4.097 4.340 -0.000 0.000 0.318 20 Q C 1.709 177.722 176.000 0.022 0.000 1.386 20 Q CA 2.004 57.822 55.803 0.024 0.000 0.872 20 Q CB -2.224 26.532 28.738 0.030 0.000 1.151 20 Q HN 2.174 nan 8.270 nan 0.000 0.417 21 A N 0.648 123.479 122.820 0.017 0.000 1.851 21 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 21 A C 1.603 179.198 177.584 0.018 0.000 1.195 21 A CA 1.953 53.999 52.037 0.015 0.000 0.622 21 A CB -0.216 18.791 19.000 0.011 0.000 0.831 21 A HN 0.490 nan 8.150 nan 0.000 0.444 22 D N 0.386 120.798 120.400 0.020 0.000 2.127 22 D HA -0.169 4.471 4.640 -0.000 0.000 0.190 22 D C 2.190 178.508 176.300 0.029 0.000 1.000 22 D CA 1.930 55.944 54.000 0.022 0.000 0.839 22 D CB -0.902 39.911 40.800 0.022 0.000 0.955 22 D HN 0.463 nan 8.370 nan 0.000 0.446 23 A N 1.050 123.891 122.820 0.034 0.000 1.865 23 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 23 A C 2.085 179.691 177.584 0.036 0.000 1.191 23 A CA 2.103 54.165 52.037 0.043 0.000 0.623 23 A CB -0.620 18.409 19.000 0.049 0.000 0.826 23 A HN 0.168 nan 8.150 nan 0.000 0.444 24 K N -1.089 119.327 120.400 0.026 0.000 2.044 24 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 24 K C 2.411 179.023 176.600 0.021 0.000 1.049 24 K CA 1.888 58.187 56.287 0.020 0.000 0.927 24 K CB -0.191 32.319 32.500 0.016 0.000 0.713 24 K HN 0.469 nan 8.250 nan 0.000 0.443 25 R N 0.471 120.984 120.500 0.022 0.000 2.092 25 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 25 R C 2.092 178.410 176.300 0.029 0.000 1.119 25 R CA 1.244 57.357 56.100 0.022 0.000 0.970 25 R CB -0.167 30.144 30.300 0.019 0.000 0.864 25 R HN 0.215 nan 8.270 nan 0.000 0.440 26 A N 0.606 123.447 122.820 0.035 0.000 1.830 26 A HA -0.184 4.136 4.320 -0.000 0.000 0.214 26 A C 2.174 179.787 177.584 0.049 0.000 1.218 26 A CA 2.127 54.190 52.037 0.044 0.000 0.628 26 A CB -1.409 17.622 19.000 0.051 0.000 0.860 26 A HN 0.322 nan 8.150 nan 0.000 0.454 27 V N -1.882 118.065 119.914 0.054 0.000 2.481 27 V HA -0.292 3.827 4.120 -0.000 0.000 0.263 27 V C 2.385 178.506 176.094 0.046 0.000 1.108 27 V CA 2.511 64.844 62.300 0.056 0.000 1.113 27 V CB -1.915 29.936 31.823 0.047 0.000 0.684 27 V HN 0.736 nan 8.190 nan 0.000 0.467 28 A N 0.456 123.298 122.820 0.036 0.000 1.872 28 A HA 0.051 4.371 4.320 -0.000 0.000 0.214 28 A C 2.160 179.770 177.584 0.043 0.000 1.187 28 A CA 1.664 53.719 52.037 0.031 0.000 0.614 28 A CB -0.508 18.503 19.000 0.020 0.000 0.826 28 A HN 0.530 nan 8.150 nan 0.000 0.442 29 I N -0.089 120.508 120.570 0.046 0.000 2.069 29 I HA -0.351 3.819 4.170 -0.000 0.000 0.237 29 I C 3.043 179.200 176.117 0.067 0.000 1.053 29 I CA 1.308 62.641 61.300 0.054 0.000 1.311 29 I CB -0.432 37.597 38.000 0.049 0.000 1.030 29 I HN 0.370 nan 8.210 nan 0.000 0.398 30 A N 0.402 123.262 122.820 0.067 0.000 1.915 30 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 30 A C 2.214 179.847 177.584 0.081 0.000 1.198 30 A CA 2.411 54.494 52.037 0.077 0.000 0.647 30 A CB -1.084 17.966 19.000 0.084 0.000 0.825 30 A HN 0.488 nan 8.150 nan 0.000 0.456 31 L N -1.344 119.924 121.223 0.075 0.000 2.395 31 L HA 0.091 4.431 4.340 -0.000 0.000 0.218 31 L C 2.140 179.071 176.870 0.101 0.000 1.130 31 L CA 1.930 56.816 54.840 0.078 0.000 0.826 31 L CB -0.431 41.662 42.059 0.057 0.000 0.941 31 L HN 0.357 nan 8.230 nan 0.000 0.451 32 R N -0.219 120.344 120.500 0.104 0.000 2.080 32 R HA 0.007 4.347 4.340 -0.000 0.000 0.222 32 R C 1.937 178.355 176.300 0.197 0.000 1.107 32 R CA 1.169 57.360 56.100 0.152 0.000 0.980 32 R CB -0.626 29.741 30.300 0.113 0.000 0.879 32 R HN 0.350 nan 8.270 nan 0.000 0.439 33 N N 0.704 119.482 118.700 0.129 0.000 2.348 33 N HA -0.186 4.554 4.740 -0.000 0.000 0.185 33 N C 1.538 177.089 175.510 0.069 0.000 1.019 33 N CA 0.940 54.048 53.050 0.096 0.000 0.880 33 N CB -0.140 38.389 38.487 0.070 0.000 0.965 33 N HN 0.146 nan 8.380 nan 0.000 0.437 34 R N -0.039 120.515 120.500 0.090 0.000 2.062 34 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 34 R C 1.966 178.291 176.300 0.041 0.000 1.136 34 R CA 1.336 57.469 56.100 0.055 0.000 0.948 34 R CB -0.808 29.540 30.300 0.080 0.000 0.845 34 R HN 0.306 nan 8.270 nan 0.000 0.430 35 W N 1.179 122.475 121.300 -0.006 0.000 2.421 35 W HA -0.113 4.547 4.660 -0.000 0.000 0.270 35 W C 1.627 178.141 176.519 -0.009 0.000 1.233 35 W CA 1.429 58.769 57.345 -0.008 0.000 1.226 35 W CB 0.032 29.490 29.460 -0.004 0.000 1.121 35 W HN 0.049 nan 8.180 nan 0.000 0.579 36 R N 0.051 120.506 120.500 -0.075 0.000 2.061 36 R HA -0.134 4.206 4.340 -0.000 0.000 0.230 36 R C 2.500 178.620 176.300 -0.300 0.000 1.140 36 R CA 2.134 58.107 56.100 -0.213 0.000 0.940 36 R CB -0.668 29.641 30.300 0.015 0.000 0.839 36 R HN 0.269 nan 8.270 nan 0.000 0.429 37 R N 0.196 120.582 120.500 -0.190 0.000 2.115 37 R HA -0.011 4.329 4.340 -0.000 0.000 0.230 37 R C 1.923 178.083 176.300 -0.233 0.000 1.111 37 R CA 1.086 57.077 56.100 -0.182 0.000 0.976 37 R CB -0.375 29.839 30.300 -0.144 0.000 0.870 37 R HN 0.101 nan 8.270 nan 0.000 0.445 38 M N 1.000 120.433 119.600 -0.278 0.000 2.521 38 M HA -0.133 4.347 4.480 -0.000 0.000 0.260 38 M C 1.331 177.453 176.300 -0.296 0.000 1.068 38 M CA 1.550 56.692 55.300 -0.263 0.000 1.060 38 M CB -0.409 32.039 32.600 -0.254 0.000 1.398 38 M HN 0.240 nan 8.290 nan 0.000 0.473 39 Q N -0.603 118.958 119.800 -0.397 0.000 2.259 39 Q HA 0.242 4.582 4.340 -0.000 0.000 0.201 39 Q C 0.533 176.409 176.000 -0.206 0.000 0.938 39 Q CA 0.185 55.779 55.803 -0.350 0.000 0.872 39 Q CB 0.091 28.520 28.738 -0.516 0.000 0.971 39 Q HN 0.410 nan 8.270 nan 0.000 0.494 40 L N 1.544 122.657 121.223 -0.184 0.000 2.535 40 L HA -0.121 4.219 4.340 -0.000 0.000 0.301 40 L C 0.673 177.495 176.870 -0.080 0.000 1.275 40 L CA 0.198 54.972 54.840 -0.111 0.000 0.843 40 L CB -0.036 41.968 42.059 -0.090 0.000 1.094 40 L HN 0.255 nan 8.230 nan 0.000 0.532 41 Q N 0.778 120.547 119.800 -0.052 0.000 2.299 41 Q HA 0.001 4.341 4.340 -0.000 0.000 0.246 41 Q C 0.762 176.748 176.000 -0.024 0.000 0.935 41 Q CA -0.132 55.649 55.803 -0.037 0.000 0.887 41 Q CB 1.415 30.136 28.738 -0.027 0.000 1.223 41 Q HN 0.541 nan 8.270 nan 0.000 0.439 42 E N 3.298 123.484 120.200 -0.023 0.000 2.598 42 E HA -0.280 4.070 4.350 -0.000 0.000 0.250 42 E C -1.177 175.421 176.600 -0.004 0.000 1.037 42 E CA 3.089 59.478 56.400 -0.019 0.000 1.274 42 E CB -1.191 28.493 29.700 -0.026 0.000 1.177 42 E HN 0.560 nan 8.360 nan 0.000 0.490 43 P HA -0.159 nan 4.420 nan 0.000 0.208 43 P C 1.738 179.065 177.300 0.045 0.000 1.189 43 P CA 1.617 64.726 63.100 0.014 0.000 0.931 43 P CB -0.226 31.477 31.700 0.006 0.000 0.783 44 L N -1.107 120.132 121.223 0.027 0.000 2.043 44 L HA -0.260 4.079 4.340 -0.000 0.000 0.212 44 L C 2.793 179.686 176.870 0.039 0.000 1.075 44 L CA 1.632 56.489 54.840 0.029 0.000 0.752 44 L CB -0.570 41.491 42.059 0.004 0.000 0.891 44 L HN -0.063 nan 8.230 nan 0.000 0.432 45 R N -0.940 119.573 120.500 0.021 0.000 2.140 45 R HA -0.291 4.049 4.340 -0.000 0.000 0.250 45 R C 2.204 178.532 176.300 0.045 0.000 1.150 45 R CA 2.211 58.310 56.100 -0.002 0.000 0.966 45 R CB -0.272 30.028 30.300 -0.001 0.000 0.869 45 R HN 0.392 nan 8.270 nan 0.000 0.445 46 H N -0.069 119.012 119.070 0.018 0.000 2.355 46 H HA 0.057 4.613 4.556 -0.000 0.000 0.303 46 H C 1.851 177.286 175.328 0.178 0.000 1.061 46 H CA 1.425 57.555 56.048 0.136 0.000 1.368 46 H CB 0.176 30.004 29.762 0.109 0.000 1.412 46 H HN 0.232 nan 8.280 nan 0.000 0.523 47 E N 0.244 120.555 120.200 0.186 0.000 2.171 47 E HA -0.112 4.238 4.350 -0.000 0.000 0.197 47 E C 0.444 177.099 176.600 0.091 0.000 0.997 47 E CA 0.488 56.954 56.400 0.110 0.000 0.810 47 E CB -0.491 29.253 29.700 0.073 0.000 0.738 47 E HN 0.131 nan 8.360 nan 0.000 0.467 48 V N 2.868 122.840 119.914 0.096 0.000 2.427 48 V HA 0.067 4.187 4.120 -0.000 0.000 0.268 48 V C 0.298 176.482 176.094 0.150 0.000 1.046 48 V CA 0.097 62.446 62.300 0.081 0.000 0.970 48 V CB 0.863 32.709 31.823 0.039 0.000 1.001 48 V HN 0.273 nan 8.190 nan 0.000 0.476 49 T N 5.486 120.100 114.554 0.100 0.000 2.944 49 T HA 0.660 5.010 4.350 -0.000 0.000 0.284 49 T C -2.615 172.146 174.700 0.102 0.000 1.010 49 T CA -2.031 60.130 62.100 0.101 0.000 1.025 49 T CB 1.619 70.480 68.868 -0.013 0.000 1.079 49 T HN 0.494 nan 8.240 nan 0.000 0.516 50 P HA 0.226 nan 4.420 nan 0.000 0.269 50 P C -0.570 176.781 177.300 0.085 0.000 1.215 50 P CA -0.411 62.758 63.100 0.114 0.000 0.780 50 P CB 0.313 32.100 31.700 0.147 0.000 0.898 51 K N 2.677 123.126 120.400 0.082 0.000 2.360 51 K HA 0.247 4.566 4.320 -0.000 0.000 0.235 51 K C -0.331 176.319 176.600 0.083 0.000 1.077 51 K CA -0.496 55.829 56.287 0.065 0.000 1.035 51 K CB -0.321 32.211 32.500 0.053 0.000 1.623 51 K HN 0.362 nan 8.250 nan 0.000 0.462 52 N N 2.002 120.760 118.700 0.097 0.000 2.294 52 N HA -0.056 4.684 4.740 -0.000 0.000 0.248 52 N C 0.281 175.855 175.510 0.107 0.000 1.242 52 N CA 0.536 53.667 53.050 0.134 0.000 0.848 52 N CB 0.670 39.241 38.487 0.140 0.000 1.084 52 N HN 0.350 nan 8.380 nan 0.000 0.457 53 I N 1.536 122.187 120.570 0.135 0.000 2.392 53 I HA 0.192 4.361 4.170 -0.000 0.000 0.295 53 I C 0.031 176.220 176.117 0.120 0.000 0.985 53 I CA -0.875 60.495 61.300 0.117 0.000 1.221 53 I CB 1.287 39.367 38.000 0.133 0.000 1.366 53 I HN 0.238 nan 8.210 nan 0.000 0.467 54 L N 7.788 129.062 121.223 0.085 0.000 2.301 54 L HA 0.510 4.849 4.340 -0.000 0.000 0.278 54 L C -0.722 176.204 176.870 0.092 0.000 1.022 54 L CA -0.158 54.732 54.840 0.083 0.000 0.854 54 L CB 0.729 42.805 42.059 0.029 0.000 1.226 54 L HN 0.527 nan 8.230 nan 0.000 0.429 55 M N 6.562 126.253 119.600 0.152 0.000 2.077 55 M HA 0.408 4.888 4.480 -0.000 0.000 0.348 55 M C -0.723 175.690 176.300 0.189 0.000 1.252 55 M CA -0.019 55.379 55.300 0.163 0.000 1.096 55 M CB 0.790 33.522 32.600 0.220 0.000 1.568 55 M HN 0.453 nan 8.290 nan 0.000 0.456 56 I N 2.919 123.574 120.570 0.141 0.000 2.304 56 I HA 0.708 4.877 4.170 -0.000 0.000 0.291 56 I C 0.546 176.755 176.117 0.154 0.000 1.018 56 I CA -0.368 61.047 61.300 0.191 0.000 1.260 56 I CB 1.084 39.133 38.000 0.082 0.000 1.390 56 I HN 0.787 nan 8.210 nan 0.000 0.475 57 G N 6.115 115.016 108.800 0.169 0.000 2.646 57 G HA2 0.613 4.573 3.960 -0.000 0.000 0.291 57 G HA3 0.613 4.573 3.960 -0.000 0.000 0.291 57 G C -3.308 171.660 174.900 0.113 0.000 1.445 57 G CA -1.054 44.120 45.100 0.123 0.000 0.814 57 G HN 0.213 nan 8.290 nan 0.000 0.495 58 P HA 0.334 nan 4.420 nan 0.000 0.277 58 P C 0.236 177.579 177.300 0.071 0.000 1.271 58 P CA -0.171 62.972 63.100 0.071 0.000 0.795 58 P CB 0.476 32.210 31.700 0.056 0.000 1.101 59 T N 0.862 115.450 114.554 0.058 0.000 2.871 59 T HA 0.270 4.620 4.350 -0.000 0.000 0.296 59 T C 0.878 175.619 174.700 0.070 0.000 0.998 59 T CA 1.208 63.343 62.100 0.057 0.000 1.162 59 T CB -0.969 67.923 68.868 0.040 0.000 0.947 59 T HN 0.837 nan 8.240 nan 0.000 0.536 60 G N 2.260 111.103 108.800 0.071 0.000 2.325 60 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.274 60 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.274 60 G C 0.467 175.425 174.900 0.096 0.000 0.921 60 G CA 0.321 45.465 45.100 0.073 0.000 1.340 60 G HN 1.535 nan 8.290 nan 0.000 0.447 61 V N -0.804 119.162 119.914 0.088 0.000 3.261 61 V HA 0.743 4.863 4.120 -0.000 0.000 0.330 61 V C 1.296 177.432 176.094 0.070 0.000 1.461 61 V CA 1.069 63.424 62.300 0.092 0.000 1.127 61 V CB 0.186 32.058 31.823 0.081 0.000 1.044 61 V HN 2.301 nan 8.190 nan 0.000 0.499 62 G N 1.118 109.949 108.800 0.051 0.000 2.545 62 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.195 62 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.195 62 G C 0.877 175.770 174.900 -0.012 0.000 1.009 62 G CA 0.221 45.333 45.100 0.021 0.000 0.703 62 G HN 0.430 nan 8.290 nan 0.000 0.479 63 K N 0.322 120.739 120.400 0.029 0.000 2.052 63 K HA -0.176 4.144 4.320 -0.000 0.000 0.215 63 K C 2.367 178.858 176.600 -0.182 0.000 1.053 63 K CA 2.170 58.480 56.287 0.039 0.000 0.934 63 K CB -0.664 31.958 32.500 0.203 0.000 0.717 63 K HN 0.413 nan 8.250 nan 0.000 0.450 64 T N 0.879 115.299 114.554 -0.224 0.000 2.812 64 T HA -0.090 4.260 4.350 -0.000 0.000 0.264 64 T C 1.788 176.252 174.700 -0.393 0.000 1.042 64 T CA 1.157 62.947 62.100 -0.515 0.000 1.140 64 T CB -0.135 68.581 68.868 -0.253 0.000 0.870 64 T HN 0.195 nan 8.240 nan 0.000 0.445 65 E N 1.134 121.200 120.200 -0.223 0.000 2.118 65 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 65 E C 1.964 178.424 176.600 -0.234 0.000 0.992 65 E CA 0.796 57.072 56.400 -0.207 0.000 0.804 65 E CB -0.526 29.109 29.700 -0.108 0.000 0.741 65 E HN 0.522 nan 8.360 nan 0.000 0.458 66 I N -0.011 120.447 120.570 -0.186 0.000 2.127 66 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 66 I C 2.332 178.321 176.117 -0.215 0.000 1.075 66 I CA 1.309 62.521 61.300 -0.148 0.000 1.334 66 I CB -0.498 37.456 38.000 -0.076 0.000 1.040 66 I HN 0.133 nan 8.210 nan 0.000 0.405 67 A N 0.524 123.168 122.820 -0.294 0.000 1.902 67 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 67 A C 2.459 179.639 177.584 -0.675 0.000 1.181 67 A CA 1.693 53.544 52.037 -0.310 0.000 0.623 67 A CB -0.643 18.201 19.000 -0.260 0.000 0.818 67 A HN 0.340 nan 8.150 nan 0.000 0.443 68 R N -1.127 118.834 120.500 -0.898 0.000 2.092 68 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 68 R C 2.294 178.214 176.300 -0.635 0.000 1.119 68 R CA 0.994 56.414 56.100 -1.133 0.000 0.970 68 R CB -0.118 29.751 30.300 -0.719 0.000 0.864 68 R HN 0.289 nan 8.270 nan 0.000 0.440 69 R N 0.507 120.749 120.500 -0.431 0.000 2.073 69 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 69 R C 2.275 178.436 176.300 -0.232 0.000 1.120 69 R CA 0.741 56.654 56.100 -0.312 0.000 0.967 69 R CB -0.885 29.263 30.300 -0.253 0.000 0.862 69 R HN 0.255 nan 8.270 nan 0.000 0.436 70 L N 0.874 121.970 121.223 -0.212 0.000 2.042 70 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 70 L C 2.229 179.028 176.870 -0.118 0.000 1.076 70 L CA 2.059 56.824 54.840 -0.125 0.000 0.749 70 L CB -0.450 41.559 42.059 -0.084 0.000 0.893 70 L HN 0.157 nan 8.230 nan 0.000 0.432 71 A N -0.780 121.925 122.820 -0.193 0.000 1.969 71 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 71 A C 2.379 179.901 177.584 -0.104 0.000 1.169 71 A CA 1.639 53.607 52.037 -0.115 0.000 0.635 71 A CB -0.590 18.325 19.000 -0.143 0.000 0.810 71 A HN 0.391 nan 8.150 nan 0.000 0.445 72 K N 0.547 120.846 120.400 -0.167 0.000 2.057 72 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 72 K C 1.795 178.344 176.600 -0.084 0.000 1.049 72 K CA 1.949 58.158 56.287 -0.129 0.000 0.931 72 K CB -0.520 31.872 32.500 -0.179 0.000 0.714 72 K HN 0.540 nan 8.250 nan 0.000 0.440 73 L N -1.561 119.614 121.223 -0.080 0.000 2.313 73 L HA 0.259 4.599 4.340 -0.000 0.000 0.214 73 L C 2.125 178.977 176.870 -0.030 0.000 1.119 73 L CA 1.543 56.353 54.840 -0.050 0.000 0.809 73 L CB -0.810 41.223 42.059 -0.044 0.000 0.933 73 L HN -0.018 nan 8.230 nan 0.000 0.449 74 A N 0.139 122.945 122.820 -0.024 0.000 2.178 74 A HA 0.030 4.349 4.320 -0.000 0.000 0.211 74 A C 1.134 178.722 177.584 0.007 0.000 1.157 74 A CA 0.518 52.556 52.037 0.001 0.000 0.780 74 A CB -0.789 18.219 19.000 0.014 0.000 0.828 74 A HN 0.663 nan 8.150 nan 0.000 0.476 75 N N -1.901 116.796 118.700 -0.004 0.000 2.727 75 N HA -0.133 4.607 4.740 -0.000 0.000 0.251 75 N C -0.415 175.104 175.510 0.016 0.000 1.040 75 N CA 0.828 53.879 53.050 0.002 0.000 0.712 75 N CB -1.477 37.011 38.487 0.002 0.000 0.912 75 N HN 0.833 nan 8.380 nan 0.000 0.545 76 A N 0.803 123.640 122.820 0.028 0.000 2.374 76 A HA 0.766 5.086 4.320 -0.000 0.000 0.317 76 A C -2.588 175.037 177.584 0.068 0.000 1.094 76 A CA -1.546 50.518 52.037 0.044 0.000 0.765 76 A CB 1.272 20.304 19.000 0.054 0.000 1.268 76 A HN 0.227 nan 8.150 nan 0.000 0.438 77 P HA 0.211 nan 4.420 nan 0.000 0.264 77 P C -1.108 176.241 177.300 0.081 0.000 1.229 77 P CA 0.663 63.790 63.100 0.044 0.000 0.780 77 P CB -0.188 31.511 31.700 -0.001 0.000 0.808 78 F N 5.626 125.557 119.950 -0.032 0.000 2.480 78 F HA 0.717 5.244 4.527 -0.000 0.000 0.329 78 F C -0.731 175.060 175.800 -0.016 0.000 1.091 78 F CA -1.053 56.930 58.000 -0.028 0.000 0.972 78 F CB 1.000 39.981 39.000 -0.032 0.000 1.150 78 F HN 0.129 nan 8.300 nan 0.000 0.467 79 I N 5.229 125.286 120.570 -0.856 0.000 2.644 79 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 79 I C -1.642 174.054 176.117 -0.703 0.000 1.180 79 I CA -0.367 60.611 61.300 -0.538 0.000 1.040 79 I CB 1.786 39.627 38.000 -0.266 0.000 1.255 79 I HN 0.655 nan 8.210 nan 0.000 0.422 80 K N 6.776 126.974 120.400 -0.336 0.000 2.203 80 K HA 0.893 5.213 4.320 -0.000 0.000 0.251 80 K C -1.625 174.963 176.600 -0.020 0.000 0.944 80 K CA -0.650 55.587 56.287 -0.083 0.000 0.829 80 K CB 1.879 34.499 32.500 0.200 0.000 1.125 80 K HN 0.496 nan 8.250 nan 0.000 0.430 81 V N -0.311 119.605 119.914 0.003 0.000 3.012 81 V HA 0.479 4.599 4.120 -0.000 0.000 0.307 81 V C -1.427 174.673 176.094 0.010 0.000 1.166 81 V CA -1.069 61.237 62.300 0.010 0.000 0.974 81 V CB 1.760 33.620 31.823 0.062 0.000 1.040 81 V HN 0.718 nan 8.190 nan 0.000 0.428 82 E N 2.385 122.575 120.200 -0.017 0.000 2.152 82 E HA 0.673 5.023 4.350 -0.000 0.000 0.285 82 E C 1.112 177.734 176.600 0.038 0.000 1.043 82 E CA 0.395 56.783 56.400 -0.021 0.000 0.839 82 E CB 1.455 31.116 29.700 -0.063 0.000 1.069 82 E HN 0.977 nan 8.360 nan 0.000 0.399 83 A N 3.085 125.950 122.820 0.075 0.000 1.927 83 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 83 A C 2.080 179.799 177.584 0.225 0.000 1.185 83 A CA 2.450 54.588 52.037 0.170 0.000 0.639 83 A CB -1.060 17.971 19.000 0.051 0.000 0.820 83 A HN 0.702 nan 8.150 nan 0.000 0.451 84 T N -1.869 112.727 114.554 0.070 0.000 2.881 84 T HA -0.130 4.220 4.350 -0.000 0.000 0.270 84 T C 1.526 176.199 174.700 -0.045 0.000 1.068 84 T CA 1.404 63.523 62.100 0.032 0.000 1.131 84 T CB -0.434 68.423 68.868 -0.018 0.000 0.871 84 T HN 0.539 nan 8.240 nan 0.000 0.479 85 K N 0.814 121.070 120.400 -0.239 0.000 2.703 85 K HA -0.043 4.276 4.320 -0.000 0.000 0.198 85 K C -1.081 174.966 176.600 -0.922 0.000 1.017 85 K CA 0.396 56.319 56.287 -0.606 0.000 0.961 85 K CB -0.633 31.378 32.500 -0.815 0.000 0.793 85 K HN 0.520 nan 8.250 nan 0.000 0.489 86 F N -1.241 118.698 119.950 -0.018 0.000 2.653 86 F HA 0.356 4.883 4.527 -0.000 0.000 0.327 86 F C -0.242 175.548 175.800 -0.017 0.000 1.195 86 F CA -0.856 57.135 58.000 -0.016 0.000 0.993 86 F CB 2.259 41.250 39.000 -0.015 0.000 1.259 86 F HN -0.239 nan 8.300 nan 0.000 0.478 96 V N 1.151 121.017 119.914 -0.080 0.000 2.568 96 V HA -0.227 3.893 4.120 -0.000 0.000 0.253 96 V C 1.280 177.360 176.094 -0.025 0.000 1.072 96 V CA 2.337 64.503 62.300 -0.224 0.000 1.084 96 V CB -0.760 30.770 31.823 -0.489 0.000 0.676 96 V HN 0.699 nan 8.190 nan 0.000 0.469 97 D N 0.240 120.638 120.400 -0.004 0.000 2.311 97 D HA -0.141 4.499 4.640 -0.000 0.000 0.212 97 D C 2.310 178.640 176.300 0.050 0.000 0.972 97 D CA 1.376 55.388 54.000 0.019 0.000 0.887 97 D CB -0.139 40.669 40.800 0.014 0.000 0.915 97 D HN 0.634 nan 8.370 nan 0.000 0.497 98 S N 0.118 115.868 115.700 0.083 0.000 2.356 98 S HA -0.183 4.286 4.470 -0.000 0.000 0.223 98 S C 2.124 176.771 174.600 0.078 0.000 1.032 98 S CA 0.594 58.847 58.200 0.087 0.000 1.005 98 S CB -0.705 62.564 63.200 0.116 0.000 0.867 98 S HN 0.325 nan 8.310 nan 0.000 0.449 99 I N 1.707 122.340 120.570 0.105 0.000 2.191 99 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 99 I C 2.289 178.419 176.117 0.022 0.000 1.061 99 I CA 1.588 62.931 61.300 0.072 0.000 1.329 99 I CB -0.666 37.387 38.000 0.089 0.000 1.024 99 I HN 0.343 nan 8.210 nan 0.000 0.423 100 I N 0.039 120.628 120.570 0.032 0.000 2.277 100 I HA -0.168 4.002 4.170 -0.000 0.000 0.243 100 I C 2.634 178.766 176.117 0.024 0.000 1.094 100 I CA 1.232 62.543 61.300 0.017 0.000 1.393 100 I CB -1.286 36.734 38.000 0.034 0.000 1.078 100 I HN 0.260 nan 8.210 nan 0.000 0.417 101 R N 1.124 121.648 120.500 0.040 0.000 2.094 101 R HA -0.224 4.116 4.340 -0.000 0.000 0.239 101 R C 2.002 178.330 176.300 0.047 0.000 1.137 101 R CA 2.176 58.307 56.100 0.051 0.000 0.943 101 R CB -0.123 30.207 30.300 0.051 0.000 0.850 101 R HN 0.264 nan 8.270 nan 0.000 0.433 102 D N 0.475 120.895 120.400 0.034 0.000 2.127 102 D HA -0.222 4.418 4.640 -0.000 0.000 0.190 102 D C 1.838 178.140 176.300 0.004 0.000 1.000 102 D CA 1.384 55.396 54.000 0.020 0.000 0.839 102 D CB -0.444 40.362 40.800 0.011 0.000 0.955 102 D HN 0.171 nan 8.370 nan 0.000 0.446 103 L N 0.770 121.982 121.223 -0.017 0.000 2.081 103 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 103 L C 1.975 178.826 176.870 -0.033 0.000 1.080 103 L CA 1.833 56.648 54.840 -0.041 0.000 0.754 103 L CB -0.894 41.123 42.059 -0.070 0.000 0.893 103 L HN -0.013 nan 8.230 nan 0.000 0.433 104 T N -1.304 113.239 114.554 -0.018 0.000 3.035 104 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 104 T C 1.233 175.879 174.700 -0.089 0.000 1.109 104 T CA 1.184 63.258 62.100 -0.044 0.000 1.119 104 T CB -0.316 68.554 68.868 0.004 0.000 0.900 104 T HN 0.389 nan 8.240 nan 0.000 0.503 105 D N 1.192 121.583 120.400 -0.015 0.000 2.197 105 D HA 0.063 4.703 4.640 -0.000 0.000 0.212 105 D C 1.654 177.943 176.300 -0.018 0.000 0.963 105 D CA 0.649 54.656 54.000 0.010 0.000 0.864 105 D CB -0.173 40.663 40.800 0.059 0.000 1.009 105 D HN 0.152 nan 8.370 nan 0.000 0.479 106 S N -0.137 115.555 115.700 -0.014 0.000 2.954 106 S HA 0.283 4.753 4.470 -0.000 0.000 0.234 106 S C 0.824 175.412 174.600 -0.021 0.000 0.978 106 S CA 0.264 58.459 58.200 -0.009 0.000 1.045 106 S CB -0.087 63.113 63.200 0.001 0.000 0.807 106 S HN 0.310 nan 8.310 nan 0.000 0.508 107 A N -0.306 122.483 122.820 -0.051 0.000 2.569 107 A HA 0.603 4.923 4.320 -0.000 0.000 0.284 107 A C 1.157 178.685 177.584 -0.095 0.000 0.948 107 A CA 0.057 52.057 52.037 -0.062 0.000 1.007 107 A CB -0.424 18.535 19.000 -0.068 0.000 1.232 107 A HN 0.671 nan 8.150 nan 0.000 0.530 108 G N -0.422 108.324 108.800 -0.090 0.000 2.244 108 G HA2 0.141 4.101 3.960 -0.000 0.000 0.274 108 G HA3 0.141 4.101 3.960 -0.000 0.000 0.274 108 G C 1.658 176.433 174.900 -0.210 0.000 1.002 108 G CA 1.062 46.108 45.100 -0.089 0.000 0.740 108 G HN 2.551 nan 8.290 nan 0.000 0.516 245 I N 0.549 121.098 120.570 -0.035 0.000 2.277 245 I HA -0.099 4.071 4.170 -0.000 0.000 0.243 245 I C 2.041 178.161 176.117 0.006 0.000 1.094 245 I CA 0.971 62.264 61.300 -0.012 0.000 1.393 245 I CB -0.123 37.886 38.000 0.015 0.000 1.078 245 I HN 0.746 nan 8.210 nan 0.000 0.417 246 D N 1.438 121.846 120.400 0.014 0.000 2.154 246 D HA -0.256 4.384 4.640 -0.000 0.000 0.190 246 D C 2.192 178.503 176.300 0.019 0.000 1.003 246 D CA 1.988 56.001 54.000 0.023 0.000 0.849 246 D CB -0.187 40.625 40.800 0.020 0.000 0.942 246 D HN 0.347 nan 8.370 nan 0.000 0.446 247 A N 0.156 122.980 122.820 0.007 0.000 1.884 247 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 247 A C 2.614 180.202 177.584 0.007 0.000 1.197 247 A CA 2.236 54.276 52.037 0.006 0.000 0.637 247 A CB -0.962 18.036 19.000 -0.003 0.000 0.827 247 A HN 0.200 nan 8.150 nan 0.000 0.450 248 V N -0.232 119.681 119.914 -0.003 0.000 2.343 248 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 248 V C 2.431 178.533 176.094 0.012 0.000 1.051 248 V CA 2.352 64.649 62.300 -0.005 0.000 1.036 248 V CB -0.851 30.962 31.823 -0.017 0.000 0.654 248 V HN 0.639 nan 8.190 nan 0.000 0.451 249 E N -0.526 119.691 120.200 0.029 0.000 2.046 249 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 249 E C 2.426 179.072 176.600 0.076 0.000 0.982 249 E CA 1.085 57.518 56.400 0.055 0.000 0.800 249 E CB -0.083 29.658 29.700 0.067 0.000 0.756 249 E HN 0.532 nan 8.360 nan 0.000 0.449 250 Q N -0.055 119.777 119.800 0.054 0.000 2.212 250 Q HA 0.020 4.359 4.340 -0.000 0.000 0.199 250 Q C 1.354 177.376 176.000 0.037 0.000 0.950 250 Q CA 0.870 56.697 55.803 0.039 0.000 0.863 250 Q CB 0.173 28.919 28.738 0.013 0.000 0.944 250 Q HN 0.297 nan 8.270 nan 0.000 0.465 251 N N -0.401 118.318 118.700 0.033 0.000 2.382 251 N HA 0.056 4.796 4.740 -0.000 0.000 0.200 251 N C 0.753 176.281 175.510 0.031 0.000 1.122 251 N CA 0.427 53.498 53.050 0.034 0.000 0.870 251 N CB 0.389 38.894 38.487 0.031 0.000 1.176 251 N HN 0.057 nan 8.380 nan 0.000 0.474 252 G N 2.445 111.253 108.800 0.012 0.000 2.349 252 G HA2 0.179 4.139 3.960 -0.000 0.000 0.232 252 G HA3 0.179 4.139 3.960 -0.000 0.000 0.232 252 G C -0.021 174.861 174.900 -0.030 0.000 1.240 252 G CA 0.187 45.281 45.100 -0.011 0.000 0.870 252 G HN 0.041 nan 8.290 nan 0.000 0.528 253 I N 1.487 122.055 120.570 -0.003 0.000 2.530 253 I HA 0.384 4.554 4.170 -0.000 0.000 0.297 253 I C -0.182 175.822 176.117 -0.188 0.000 1.011 253 I CA -0.945 60.361 61.300 0.009 0.000 1.107 253 I CB 1.582 39.748 38.000 0.276 0.000 1.285 253 I HN 0.112 nan 8.210 nan 0.000 0.436 254 V N 6.206 125.923 119.914 -0.329 0.000 2.483 254 V HA 0.346 4.465 4.120 -0.000 0.000 0.297 254 V C -0.864 175.090 176.094 -0.234 0.000 1.027 254 V CA -0.617 61.409 62.300 -0.456 0.000 0.855 254 V CB 2.126 33.537 31.823 -0.686 0.000 0.995 254 V HN 0.494 nan 8.190 nan 0.000 0.424 255 F N 6.585 126.286 119.950 -0.415 0.000 2.404 255 F HA 0.632 5.159 4.527 -0.000 0.000 0.354 255 F C -0.092 175.674 175.800 -0.057 0.000 1.122 255 F CA -0.824 57.110 58.000 -0.111 0.000 1.080 255 F CB 1.007 40.054 39.000 0.079 0.000 1.131 255 F HN 0.342 nan 8.300 nan 0.000 0.471 256 I N 5.935 126.183 120.570 -0.537 0.000 2.337 256 I HA 0.158 4.328 4.170 -0.000 0.000 0.285 256 I C -0.374 175.405 176.117 -0.564 0.000 1.041 256 I CA -0.626 60.471 61.300 -0.339 0.000 1.199 256 I CB 0.665 38.602 38.000 -0.105 0.000 1.370 256 I HN 0.460 nan 8.210 nan 0.000 0.470 257 D N 5.737 125.894 120.400 -0.406 0.000 2.339 257 D HA 0.070 4.710 4.640 -0.000 0.000 0.245 257 D C 0.240 176.467 176.300 -0.122 0.000 1.115 257 D CA 0.237 54.080 54.000 -0.262 0.000 0.917 257 D CB 0.773 41.581 40.800 0.013 0.000 1.192 257 D HN 0.474 nan 8.370 nan 0.000 0.428 258 E N 1.189 121.343 120.200 -0.078 0.000 2.160 258 E HA -0.259 4.091 4.350 -0.000 0.000 0.180 258 E C 0.761 177.297 176.600 -0.107 0.000 1.452 258 E CA -0.223 56.128 56.400 -0.081 0.000 0.683 258 E CB -0.800 28.867 29.700 -0.056 0.000 1.072 258 E HN 0.357 nan 8.360 nan 0.000 0.332 259 I N 1.464 121.971 120.570 -0.105 0.000 2.830 259 I HA -0.174 3.995 4.170 -0.000 0.000 0.263 259 I C 1.879 177.904 176.117 -0.154 0.000 1.230 259 I CA 1.504 62.759 61.300 -0.074 0.000 1.480 259 I CB -0.003 37.999 38.000 0.004 0.000 1.095 259 I HN 0.342 nan 8.210 nan 0.000 0.455 260 D N -0.302 119.865 120.400 -0.390 0.000 2.312 260 D HA -0.176 4.463 4.640 -0.000 0.000 0.211 260 D C 1.406 177.520 176.300 -0.311 0.000 0.964 260 D CA 0.519 54.135 54.000 -0.641 0.000 0.877 260 D CB -0.423 39.556 40.800 -1.368 0.000 0.924 260 D HN 0.204 nan 8.370 nan 0.000 0.515 261 K N 0.924 121.202 120.400 -0.202 0.000 2.555 261 K HA 0.056 4.376 4.320 -0.000 0.000 0.193 261 K C 1.481 178.040 176.600 -0.069 0.000 1.032 261 K CA 0.141 56.359 56.287 -0.116 0.000 1.004 261 K CB -0.050 32.401 32.500 -0.081 0.000 0.804 261 K HN 0.564 nan 8.250 nan 0.000 0.496 262 I N -2.801 117.730 120.570 -0.064 0.000 3.283 262 I HA 0.250 4.420 4.170 -0.000 0.000 0.342 262 I C -0.354 175.749 176.117 -0.023 0.000 1.510 262 I CA -0.663 60.621 61.300 -0.028 0.000 1.006 262 I CB -0.068 37.928 38.000 -0.006 0.000 1.596 262 I HN -0.249 nan 8.210 nan 0.000 0.509 263 C N 0.028 119.310 119.300 -0.031 0.000 2.967 263 C HA 0.601 5.061 4.460 -0.000 0.000 0.372 263 C C 0.624 175.609 174.990 -0.007 0.000 1.455 263 C CA -0.609 58.404 59.018 -0.007 0.000 1.638 263 C CB 1.994 29.739 27.740 0.010 0.000 2.096 263 C HN 0.460 nan 8.230 nan 0.000 0.466 264 K N 0.170 120.573 120.400 0.005 0.000 2.583 264 K HA 0.534 4.854 4.320 -0.000 0.000 0.263 264 K C -0.569 176.035 176.600 0.007 0.000 1.038 264 K CA -0.358 55.931 56.287 0.003 0.000 1.031 264 K CB 0.501 33.004 32.500 0.005 0.000 1.399 264 K HN 0.729 nan 8.250 nan 0.000 0.531 274 S N 1.119 116.818 115.700 -0.003 0.000 2.458 274 S HA 0.180 4.650 4.470 -0.000 0.000 0.223 274 S C 1.768 176.371 174.600 0.005 0.000 1.019 274 S CA 1.483 59.684 58.200 0.001 0.000 0.937 274 S CB 0.089 63.289 63.200 0.000 0.000 0.788 274 S HN 0.773 nan 8.310 nan 0.000 0.511 275 R N 0.786 121.287 120.500 0.002 0.000 2.225 275 R HA 0.263 4.603 4.340 -0.000 0.000 0.194 275 R C 2.043 178.341 176.300 -0.002 0.000 0.949 275 R CA 0.337 56.441 56.100 0.005 0.000 1.088 275 R CB -0.138 30.162 30.300 -0.000 0.000 1.106 275 R HN 0.323 nan 8.270 nan 0.000 0.566 276 E N 1.217 121.413 120.200 -0.008 0.000 2.209 276 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 276 E C 1.658 178.243 176.600 -0.024 0.000 0.993 276 E CA 1.328 57.719 56.400 -0.014 0.000 0.819 276 E CB -0.182 29.511 29.700 -0.011 0.000 0.745 276 E HN 0.415 nan 8.360 nan 0.000 0.477 277 G N -0.114 108.674 108.800 -0.020 0.000 2.615 277 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.213 277 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.213 277 G C 1.264 176.134 174.900 -0.049 0.000 1.135 277 G CA 0.869 45.952 45.100 -0.028 0.000 0.772 277 G HN 0.247 nan 8.290 nan 0.000 0.542 278 V N -0.902 118.980 119.914 -0.052 0.000 3.263 278 V HA -0.020 4.100 4.120 -0.000 0.000 0.248 278 V C 2.520 178.546 176.094 -0.113 0.000 1.145 278 V CA 0.682 62.922 62.300 -0.100 0.000 1.107 278 V CB -0.065 31.721 31.823 -0.060 0.000 0.797 278 V HN 0.312 nan 8.190 nan 0.000 0.467 279 Q N 0.386 120.143 119.800 -0.071 0.000 2.084 279 Q HA -0.171 4.168 4.340 -0.000 0.000 0.202 279 Q C 2.471 178.419 176.000 -0.087 0.000 0.978 279 Q CA 1.561 57.323 55.803 -0.069 0.000 0.844 279 Q CB -0.165 28.549 28.738 -0.040 0.000 0.898 279 Q HN 0.538 nan 8.270 nan 0.000 0.426 280 R N 0.531 120.984 120.500 -0.078 0.000 2.075 280 R HA -0.097 4.242 4.340 -0.000 0.000 0.232 280 R C 1.716 177.955 176.300 -0.101 0.000 1.126 280 R CA 1.106 57.158 56.100 -0.080 0.000 0.963 280 R CB -0.103 30.160 30.300 -0.060 0.000 0.858 280 R HN 0.301 nan 8.270 nan 0.000 0.435 281 D N 0.896 121.225 120.400 -0.118 0.000 2.263 281 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 281 D C 1.872 178.069 176.300 -0.171 0.000 0.971 281 D CA 0.733 54.647 54.000 -0.144 0.000 0.867 281 D CB 0.111 40.804 40.800 -0.179 0.000 0.929 281 D HN 0.221 nan 8.370 nan 0.000 0.492 282 L N 0.196 121.312 121.223 -0.178 0.000 2.023 282 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 282 L C 2.459 179.223 176.870 -0.176 0.000 1.073 282 L CA 0.526 55.258 54.840 -0.179 0.000 0.745 282 L CB -0.331 41.629 42.059 -0.165 0.000 0.900 282 L HN 0.047 nan 8.230 nan 0.000 0.435 283 L N -0.116 121.008 121.223 -0.165 0.000 2.107 283 L HA -0.322 4.018 4.340 -0.000 0.000 0.240 283 L C -0.335 176.438 176.870 -0.162 0.000 1.115 283 L CA 2.185 56.925 54.840 -0.165 0.000 0.840 283 L CB -2.460 39.528 42.059 -0.119 0.000 0.935 283 L HN 0.218 nan 8.230 nan 0.000 0.449 284 P HA -0.225 nan 4.420 nan 0.000 0.219 284 P C 1.711 178.957 177.300 -0.090 0.000 1.147 284 P CA 1.554 64.600 63.100 -0.090 0.000 0.821 284 P CB -0.043 31.617 31.700 -0.067 0.000 0.771 285 L N -2.052 119.101 121.223 -0.117 0.000 2.049 285 L HA -0.086 4.254 4.340 -0.000 0.000 0.203 285 L C 2.384 179.112 176.870 -0.237 0.000 1.074 285 L CA 1.275 56.079 54.840 -0.061 0.000 0.749 285 L CB -1.157 40.927 42.059 0.042 0.000 0.907 285 L HN -0.113 nan 8.230 nan 0.000 0.439 286 V N 0.114 119.674 119.914 -0.589 0.000 2.229 286 V HA -0.249 3.871 4.120 -0.000 0.000 0.243 286 V C 2.373 178.288 176.094 -0.298 0.000 1.042 286 V CA 1.672 63.549 62.300 -0.704 0.000 1.000 286 V CB -0.330 31.053 31.823 -0.733 0.000 0.637 286 V HN 0.415 nan 8.190 nan 0.000 0.446 287 E N -0.128 119.936 120.200 -0.226 0.000 2.219 287 E HA -0.032 4.318 4.350 -0.000 0.000 0.198 287 E C 0.914 177.445 176.600 -0.115 0.000 0.998 287 E CA 0.775 57.089 56.400 -0.143 0.000 0.818 287 E CB -0.158 29.471 29.700 -0.117 0.000 0.741 287 E HN 0.696 nan 8.360 nan 0.000 0.477 288 G N 0.031 108.766 108.800 -0.108 0.000 3.367 288 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.686 288 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.686 288 G C -0.357 174.511 174.900 -0.054 0.000 1.146 288 G CA -0.228 44.825 45.100 -0.079 0.000 0.913 288 G HN 0.344 nan 8.290 nan 0.000 0.554 289 S N -0.323 115.357 115.700 -0.032 0.000 2.761 289 S HA 0.886 5.356 4.470 -0.000 0.000 0.290 289 S C -0.594 174.005 174.600 -0.002 0.000 1.222 289 S CA 0.020 58.209 58.200 -0.019 0.000 0.954 289 S CB 1.936 65.122 63.200 -0.022 0.000 1.281 289 S HN 1.633 nan 8.310 nan 0.000 0.527 290 T N 1.640 116.197 114.554 0.004 0.000 2.985 290 T HA 0.616 4.966 4.350 -0.000 0.000 0.315 290 T C -0.167 174.543 174.700 0.016 0.000 1.001 290 T CA -0.409 61.700 62.100 0.015 0.000 1.016 290 T CB 0.832 69.710 68.868 0.017 0.000 0.993 290 T HN 1.297 nan 8.240 nan 0.000 0.454 291 V N 1.526 121.453 119.914 0.022 0.000 2.904 291 V HA 0.888 5.008 4.120 -0.000 0.000 0.305 291 V C 0.297 176.408 176.094 0.028 0.000 1.067 291 V CA -0.809 61.505 62.300 0.023 0.000 1.044 291 V CB 1.395 33.234 31.823 0.027 0.000 1.050 291 V HN 0.868 nan 8.190 nan 0.000 0.475 292 S N 2.184 117.899 115.700 0.026 0.000 2.565 292 S HA 0.884 5.354 4.470 -0.000 0.000 0.290 292 S C -0.055 174.566 174.600 0.035 0.000 1.150 292 S CA 0.016 58.233 58.200 0.028 0.000 1.058 292 S CB 1.434 64.645 63.200 0.019 0.000 1.032 292 S HN 1.706 nan 8.310 nan 0.000 0.510 293 T N -2.163 112.416 114.554 0.042 0.000 2.821 293 T HA 0.438 4.788 4.350 -0.000 0.000 0.306 293 T C 0.326 175.037 174.700 0.018 0.000 1.313 293 T CA -1.150 60.980 62.100 0.050 0.000 1.012 293 T CB 1.236 70.166 68.868 0.103 0.000 1.298 293 T HN 0.718 nan 8.240 nan 0.000 0.502 294 K N -0.026 120.349 120.400 -0.042 0.000 2.589 294 K HA -0.122 4.198 4.320 -0.000 0.000 0.195 294 K C 0.838 177.282 176.600 -0.259 0.000 1.040 294 K CA 1.109 57.305 56.287 -0.153 0.000 0.950 294 K CB -0.395 31.978 32.500 -0.213 0.000 0.781 294 K HN 0.633 nan 8.250 nan 0.000 0.486 295 H N -0.147 118.929 119.070 0.010 0.000 2.750 295 H HA 0.231 4.787 4.556 -0.000 0.000 0.263 295 H C 1.109 176.444 175.328 0.011 0.000 0.964 295 H CA 0.881 56.935 56.048 0.010 0.000 1.205 295 H CB 1.355 31.123 29.762 0.011 0.000 1.454 295 H HN 0.481 nan 8.280 nan 0.000 0.503 296 G N 0.406 109.272 108.800 0.109 0.000 2.302 296 G HA2 0.025 3.985 3.960 -0.000 0.000 0.264 296 G HA3 0.025 3.985 3.960 -0.000 0.000 0.264 296 G C -1.225 173.711 174.900 0.060 0.000 1.335 296 G CA -0.771 44.371 45.100 0.070 0.000 0.982 296 G HN -0.078 nan 8.290 nan 0.000 0.473 297 M N 0.664 120.293 119.600 0.049 0.000 2.478 297 M HA 0.747 5.227 4.480 -0.000 0.000 0.327 297 M C 0.298 176.625 176.300 0.045 0.000 1.187 297 M CA -1.084 54.241 55.300 0.042 0.000 1.022 297 M CB 0.863 33.483 32.600 0.033 0.000 1.629 297 M HN 1.563 nan 8.290 nan 0.000 0.461 298 V N 0.651 120.590 119.914 0.042 0.000 2.971 298 V HA 0.640 4.760 4.120 -0.000 0.000 0.309 298 V C -1.228 174.889 176.094 0.038 0.000 1.130 298 V CA -0.931 61.394 62.300 0.041 0.000 0.964 298 V CB 2.667 34.513 31.823 0.038 0.000 1.029 298 V HN 0.845 nan 8.190 nan 0.000 0.427 299 K N 2.971 123.395 120.400 0.040 0.000 2.293 299 K HA 0.389 4.709 4.320 -0.000 0.000 0.267 299 K C 0.656 177.270 176.600 0.024 0.000 1.010 299 K CA 0.073 56.377 56.287 0.028 0.000 0.875 299 K CB 1.726 34.244 32.500 0.030 0.000 1.106 299 K HN 0.965 nan 8.250 nan 0.000 0.450 300 T N -1.108 113.465 114.554 0.031 0.000 3.361 300 T HA -0.021 4.329 4.350 -0.000 0.000 0.251 300 T C 0.517 175.235 174.700 0.029 0.000 1.131 300 T CA 0.361 62.506 62.100 0.076 0.000 1.001 300 T CB -0.300 68.649 68.868 0.136 0.000 1.003 300 T HN 0.366 nan 8.240 nan 0.000 0.558 301 D N 1.746 122.096 120.400 -0.083 0.000 2.087 301 D HA -0.127 4.513 4.640 -0.000 0.000 0.192 301 D C 1.479 177.550 176.300 -0.382 0.000 0.993 301 D CA 1.216 55.043 54.000 -0.287 0.000 0.828 301 D CB -0.162 40.365 40.800 -0.455 0.000 0.968 301 D HN 0.546 nan 8.370 nan 0.000 0.448 302 H N -0.406 118.653 119.070 -0.018 0.000 2.524 302 H HA 0.297 4.853 4.556 -0.000 0.000 0.299 302 H C 0.071 175.421 175.328 0.035 0.000 1.074 302 H CA -0.218 55.825 56.048 -0.008 0.000 1.115 302 H CB -0.059 29.669 29.762 -0.056 0.000 1.522 302 H HN 0.174 nan 8.280 nan 0.000 0.543 303 I N 1.997 122.647 120.570 0.134 0.000 2.395 303 I HA -0.022 4.147 4.170 -0.000 0.000 0.289 303 I C -0.055 176.151 176.117 0.149 0.000 1.023 303 I CA -0.693 60.662 61.300 0.091 0.000 1.350 303 I CB 1.276 39.303 38.000 0.045 0.000 1.409 303 I HN -0.004 nan 8.210 nan 0.000 0.507 304 L N 8.062 129.309 121.223 0.041 0.000 2.305 304 L HA 0.423 4.763 4.340 -0.000 0.000 0.281 304 L C -1.228 175.636 176.870 -0.011 0.000 1.085 304 L CA 0.429 55.334 54.840 0.107 0.000 0.813 304 L CB 0.524 42.638 42.059 0.092 0.000 1.157 304 L HN 0.217 nan 8.230 nan 0.000 0.436 305 F N 5.758 125.742 119.950 0.057 0.000 2.458 305 F HA 0.593 5.120 4.527 -0.000 0.000 0.336 305 F C -0.074 175.776 175.800 0.084 0.000 1.114 305 F CA -0.435 57.596 58.000 0.051 0.000 0.987 305 F CB 1.388 40.395 39.000 0.011 0.000 1.130 305 F HN 0.249 nan 8.300 nan 0.000 0.458 306 I N 3.010 123.729 120.570 0.248 0.000 2.498 306 I HA 0.714 4.884 4.170 -0.000 0.000 0.290 306 I C -0.698 175.476 176.117 0.094 0.000 1.032 306 I CA -0.930 60.529 61.300 0.265 0.000 1.073 306 I CB 1.943 40.224 38.000 0.468 0.000 1.251 306 I HN 0.633 nan 8.210 nan 0.000 0.426 307 A N 4.328 127.179 122.820 0.052 0.000 2.335 307 A HA 0.759 5.079 4.320 -0.000 0.000 0.304 307 A C -0.252 177.326 177.584 -0.010 0.000 1.118 307 A CA -0.504 51.474 52.037 -0.100 0.000 0.757 307 A CB 1.407 20.413 19.000 0.011 0.000 1.188 307 A HN 0.737 nan 8.150 nan 0.000 0.460 308 S N 1.481 117.106 115.700 -0.126 0.000 2.690 308 S HA 0.958 5.428 4.470 -0.000 0.000 0.291 308 S C 0.107 174.773 174.600 0.111 0.000 1.138 308 S CA -0.131 58.144 58.200 0.124 0.000 1.013 308 S CB 1.806 65.200 63.200 0.324 0.000 1.053 308 S HN 2.218 nan 8.310 nan 0.000 0.539 309 G N -1.063 107.853 108.800 0.193 0.000 2.556 309 G HA2 0.616 4.576 3.960 -0.000 0.000 0.294 309 G HA3 0.616 4.576 3.960 -0.000 0.000 0.294 309 G C 0.074 175.071 174.900 0.161 0.000 1.516 309 G CA -0.212 44.927 45.100 0.066 0.000 0.824 309 G HN 1.069 nan 8.290 nan 0.000 0.535 310 A N 0.175 122.987 122.820 -0.013 0.000 1.878 310 A HA 0.527 4.847 4.320 -0.000 0.000 0.213 310 A C 1.221 178.925 177.584 0.201 0.000 1.192 310 A CA 1.445 53.530 52.037 0.080 0.000 0.619 310 A CB -0.608 18.398 19.000 0.010 0.000 0.837 310 A HN 1.579 nan 8.150 nan 0.000 0.446 311 F N -0.625 119.336 119.950 0.019 0.000 3.074 311 F HA -0.325 4.202 4.527 -0.000 0.000 0.289 311 F C 1.502 177.310 175.800 0.014 0.000 0.863 311 F CA 0.988 58.997 58.000 0.015 0.000 1.121 311 F CB -2.263 36.747 39.000 0.016 0.000 1.169 311 F HN 0.478 nan 8.300 nan 0.000 0.570 312 Q N -0.196 119.665 119.800 0.103 0.000 2.050 312 Q HA -0.143 4.196 4.340 -0.000 0.000 0.202 312 Q C 2.242 178.284 176.000 0.070 0.000 0.980 312 Q CA 2.164 58.013 55.803 0.077 0.000 0.840 312 Q CB -0.380 28.380 28.738 0.038 0.000 0.898 312 Q HN 0.639 nan 8.270 nan 0.000 0.424 313 V N -1.366 118.577 119.914 0.048 0.000 2.403 313 V HA 0.274 4.394 4.120 -0.000 0.000 0.239 313 V C 1.063 177.200 176.094 0.071 0.000 1.041 313 V CA 0.444 62.769 62.300 0.041 0.000 1.051 313 V CB -0.828 31.001 31.823 0.009 0.000 0.704 313 V HN 0.211 nan 8.190 nan 0.000 0.472 314 A N 1.204 124.073 122.820 0.082 0.000 2.331 314 A HA 0.622 4.942 4.320 -0.000 0.000 0.283 314 A C 0.337 178.138 177.584 0.361 0.000 1.142 314 A CA -0.649 51.478 52.037 0.151 0.000 0.812 314 A CB 0.214 19.265 19.000 0.085 0.000 1.074 314 A HN 0.587 nan 8.150 nan 0.000 0.497 315 R N 2.262 122.910 120.500 0.246 0.000 2.531 315 R HA 0.255 4.595 4.340 -0.000 0.000 0.273 315 R C -1.883 174.501 176.300 0.140 0.000 1.070 315 R CA -1.562 54.633 56.100 0.157 0.000 1.112 315 R CB 0.416 30.744 30.300 0.048 0.000 1.049 315 R HN 0.432 nan 8.270 nan 0.000 0.508 316 P HA -0.138 nan 4.420 nan 0.000 0.222 316 P C 0.802 178.052 177.300 -0.083 0.000 1.147 316 P CA 1.120 63.944 63.100 -0.461 0.000 0.790 316 P CB 0.210 31.407 31.700 -0.839 0.000 0.780 317 S N -1.695 113.968 115.700 -0.061 0.000 2.595 317 S HA -0.088 4.381 4.470 -0.000 0.000 0.235 317 S C 0.985 175.598 174.600 0.021 0.000 0.974 317 S CA 0.793 58.981 58.200 -0.021 0.000 0.942 317 S CB -0.931 62.256 63.200 -0.023 0.000 0.766 317 S HN 0.080 nan 8.310 nan 0.000 0.536 318 D N 1.212 121.653 120.400 0.069 0.000 2.370 318 D HA 0.344 4.983 4.640 -0.000 0.000 0.230 318 D C 0.027 176.374 176.300 0.078 0.000 1.143 318 D CA 0.038 54.085 54.000 0.078 0.000 0.834 318 D CB 0.091 40.954 40.800 0.106 0.000 0.944 318 D HN 0.436 nan 8.370 nan 0.000 0.504 319 L N 0.836 122.100 121.223 0.068 0.000 2.352 319 L HA 0.438 4.778 4.340 -0.000 0.000 0.269 319 L C 0.771 177.650 176.870 0.016 0.000 1.034 319 L CA -1.353 53.518 54.840 0.052 0.000 0.806 319 L CB 1.708 43.805 42.059 0.064 0.000 1.244 319 L HN -0.033 nan 8.230 nan 0.000 0.447 320 I N -0.744 119.827 120.570 0.001 0.000 2.742 320 I HA 0.030 4.200 4.170 -0.000 0.000 0.287 320 I C -1.711 174.395 176.117 -0.019 0.000 1.186 320 I CA -1.201 60.091 61.300 -0.013 0.000 1.417 320 I CB -0.097 37.888 38.000 -0.026 0.000 1.377 320 I HN 0.431 nan 8.210 nan 0.000 0.556 321 P HA -0.262 nan 4.420 nan 0.000 0.222 321 P C 1.075 178.357 177.300 -0.029 0.000 1.154 321 P CA 1.823 64.911 63.100 -0.021 0.000 0.874 321 P CB 0.211 31.899 31.700 -0.019 0.000 0.787 322 E N -1.066 119.113 120.200 -0.036 0.000 2.001 322 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 322 E C 1.874 178.440 176.600 -0.057 0.000 1.002 322 E CA 0.816 57.187 56.400 -0.048 0.000 0.819 322 E CB -1.438 28.229 29.700 -0.055 0.000 0.769 322 E HN 0.042 nan 8.360 nan 0.000 0.454 323 L N 1.283 122.469 121.223 -0.062 0.000 2.034 323 L HA -0.339 4.001 4.340 -0.000 0.000 0.217 323 L C 2.358 179.196 176.870 -0.053 0.000 1.077 323 L CA 2.073 56.871 54.840 -0.071 0.000 0.769 323 L CB -0.750 41.274 42.059 -0.058 0.000 0.890 323 L HN 0.242 nan 8.230 nan 0.000 0.435 324 Q N -0.970 118.810 119.800 -0.035 0.000 1.935 324 Q HA -0.248 4.092 4.340 -0.000 0.000 0.212 324 Q C 2.023 178.002 176.000 -0.035 0.000 1.008 324 Q CA 2.343 58.129 55.803 -0.029 0.000 0.868 324 Q CB -0.899 27.824 28.738 -0.025 0.000 0.946 324 Q HN 0.613 nan 8.270 nan 0.000 0.418 325 G N -0.033 108.746 108.800 -0.036 0.000 2.568 325 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.220 325 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.220 325 G C 1.183 176.058 174.900 -0.041 0.000 1.104 325 G CA 0.595 45.674 45.100 -0.035 0.000 0.738 325 G HN 0.162 nan 8.290 nan 0.000 0.574 326 R N -0.509 119.957 120.500 -0.056 0.000 2.466 326 R HA 0.364 4.704 4.340 -0.000 0.000 0.279 326 R C 0.216 176.481 176.300 -0.058 0.000 0.976 326 R CA -0.076 55.980 56.100 -0.073 0.000 1.081 326 R CB 0.050 30.277 30.300 -0.122 0.000 1.215 326 R HN 0.337 nan 8.270 nan 0.000 0.546 327 L N 1.581 122.785 121.223 -0.031 0.000 2.669 327 L HA 0.236 4.576 4.340 -0.000 0.000 0.273 327 L C -1.492 175.376 176.870 -0.004 0.000 1.441 327 L CA -0.965 53.872 54.840 -0.005 0.000 0.745 327 L CB 1.777 43.835 42.059 -0.002 0.000 1.044 327 L HN -0.147 nan 8.230 nan 0.000 0.523 328 P HA -0.189 nan 4.420 nan 0.000 0.216 328 P C 0.703 178.004 177.300 0.003 0.000 1.153 328 P CA 1.285 64.384 63.100 -0.002 0.000 0.858 328 P CB 0.585 32.288 31.700 0.004 0.000 0.789 329 I N 1.084 121.664 120.570 0.017 0.000 2.416 329 I HA 0.138 4.308 4.170 -0.000 0.000 0.288 329 I C 0.761 176.887 176.117 0.016 0.000 1.051 329 I CA -0.346 60.967 61.300 0.021 0.000 1.375 329 I CB 0.524 38.547 38.000 0.039 0.000 1.407 329 I HN -0.177 nan 8.210 nan 0.000 0.516 330 R N 6.274 126.775 120.500 0.002 0.000 2.388 330 R HA 0.537 4.877 4.340 -0.000 0.000 0.314 330 R C -0.929 175.372 176.300 0.000 0.000 0.959 330 R CA -0.666 55.426 56.100 -0.013 0.000 0.851 330 R CB 1.811 32.082 30.300 -0.048 0.000 1.168 330 R HN 0.362 nan 8.270 nan 0.000 0.472 331 V N 1.805 121.731 119.914 0.020 0.000 2.975 331 V HA 0.405 4.525 4.120 -0.000 0.000 0.318 331 V C -0.369 175.743 176.094 0.030 0.000 1.077 331 V CA -0.611 61.707 62.300 0.030 0.000 1.000 331 V CB 2.164 34.016 31.823 0.049 0.000 1.066 331 V HN 0.703 nan 8.190 nan 0.000 0.452 332 E N 3.503 123.722 120.200 0.031 0.000 2.518 332 E HA 0.331 4.680 4.350 -0.000 0.000 0.240 332 E C -1.404 175.222 176.600 0.043 0.000 0.996 332 E CA -0.468 55.953 56.400 0.035 0.000 0.768 332 E CB 1.520 31.232 29.700 0.020 0.000 1.329 332 E HN 0.443 nan 8.360 nan 0.000 0.408 333 L N 2.000 123.258 121.223 0.058 0.000 2.483 333 L HA 0.099 4.439 4.340 -0.000 0.000 0.276 333 L C 1.116 178.014 176.870 0.047 0.000 1.213 333 L CA 0.538 55.411 54.840 0.054 0.000 0.843 333 L CB 0.287 42.386 42.059 0.067 0.000 1.107 333 L HN 0.421 nan 8.230 nan 0.000 0.487 334 T N -0.086 114.490 114.554 0.036 0.000 2.934 334 T HA 0.752 5.102 4.350 -0.000 0.000 0.283 334 T C 0.036 174.752 174.700 0.027 0.000 1.005 334 T CA -0.801 61.316 62.100 0.028 0.000 1.041 334 T CB 1.335 70.212 68.868 0.016 0.000 1.042 334 T HN 0.731 nan 8.240 nan 0.000 0.505 335 A N 2.259 125.092 122.820 0.022 0.000 2.440 335 A HA 0.524 4.844 4.320 -0.000 0.000 0.251 335 A C 0.044 177.618 177.584 -0.016 0.000 1.089 335 A CA -0.616 51.431 52.037 0.016 0.000 0.779 335 A CB -0.443 18.569 19.000 0.020 0.000 1.022 335 A HN 0.707 nan 8.150 nan 0.000 0.492 336 L N 2.391 123.589 121.223 -0.043 0.000 2.397 336 L HA 0.380 4.720 4.340 -0.000 0.000 0.271 336 L C 1.112 177.803 176.870 -0.297 0.000 1.148 336 L CA 0.733 55.481 54.840 -0.154 0.000 0.825 336 L CB 0.978 42.967 42.059 -0.117 0.000 1.117 336 L HN 0.884 nan 8.230 nan 0.000 0.456 337 S N 1.245 116.750 115.700 -0.326 0.000 2.726 337 S HA 0.760 5.230 4.470 -0.000 0.000 0.308 337 S C 1.011 175.351 174.600 -0.434 0.000 1.115 337 S CA -0.221 57.838 58.200 -0.236 0.000 0.965 337 S CB 1.341 64.470 63.200 -0.118 0.000 1.145 337 S HN 0.675 nan 8.310 nan 0.000 0.532 338 A N 1.409 124.068 122.820 -0.268 0.000 1.869 338 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 338 A C 2.386 179.919 177.584 -0.085 0.000 1.203 338 A CA 2.504 54.449 52.037 -0.152 0.000 0.638 338 A CB -1.854 16.934 19.000 -0.353 0.000 0.831 338 A HN 1.582 nan 8.150 nan 0.000 0.450 339 A N -0.681 122.063 122.820 -0.127 0.000 2.024 339 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 339 A C 1.739 179.299 177.584 -0.041 0.000 1.164 339 A CA 1.869 53.867 52.037 -0.065 0.000 0.643 339 A CB -0.558 18.397 19.000 -0.074 0.000 0.806 339 A HN 0.580 nan 8.150 nan 0.000 0.451 340 D N -0.598 119.746 120.400 -0.095 0.000 2.084 340 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 340 D C 1.632 177.966 176.300 0.056 0.000 0.985 340 D CA 1.056 55.017 54.000 -0.064 0.000 0.826 340 D CB -0.465 40.246 40.800 -0.149 0.000 0.978 340 D HN 0.380 nan 8.370 nan 0.000 0.456 341 F N 2.134 122.111 119.950 0.044 0.000 2.087 341 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 341 F C 2.388 178.190 175.800 0.003 0.000 1.100 341 F CA 0.857 58.879 58.000 0.037 0.000 1.226 341 F CB -1.117 37.922 39.000 0.065 0.000 0.983 341 F HN 0.073 nan 8.300 nan 0.000 0.479 342 E N -0.148 120.169 120.200 0.195 0.000 2.086 342 E HA -0.261 4.089 4.350 -0.000 0.000 0.200 342 E C 2.293 178.923 176.600 0.050 0.000 1.012 342 E CA 1.681 58.133 56.400 0.087 0.000 0.812 342 E CB -0.388 29.341 29.700 0.050 0.000 0.743 342 E HN 0.449 nan 8.360 nan 0.000 0.453 343 R N 0.373 120.904 120.500 0.052 0.000 2.092 343 R HA -0.034 4.305 4.340 -0.000 0.000 0.231 343 R C 2.458 178.777 176.300 0.032 0.000 1.119 343 R CA 1.010 57.127 56.100 0.028 0.000 0.970 343 R CB -0.253 30.059 30.300 0.021 0.000 0.864 343 R HN 0.227 nan 8.270 nan 0.000 0.440 344 I N 0.625 121.239 120.570 0.073 0.000 2.493 344 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 344 I C 1.820 177.946 176.117 0.015 0.000 1.160 344 I CA 0.536 61.879 61.300 0.070 0.000 1.445 344 I CB -0.155 37.930 38.000 0.142 0.000 1.086 344 I HN 0.104 nan 8.210 nan 0.000 0.433 345 L N 0.676 121.898 121.223 -0.001 0.000 2.191 345 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 345 L C 2.299 179.100 176.870 -0.114 0.000 1.103 345 L CA 2.410 57.200 54.840 -0.084 0.000 0.769 345 L CB -1.181 40.824 42.059 -0.091 0.000 0.908 345 L HN 0.492 nan 8.230 nan 0.000 0.438 346 T N -7.533 106.980 114.554 -0.068 0.000 3.168 346 T HA 0.093 4.443 4.350 -0.000 0.000 0.261 346 T C 1.451 176.118 174.700 -0.055 0.000 0.931 346 T CA -0.073 61.985 62.100 -0.071 0.000 0.949 346 T CB 0.110 68.943 68.868 -0.059 0.000 1.229 346 T HN 0.167 nan 8.240 nan 0.000 0.504 347 E N 2.082 122.258 120.200 -0.039 0.000 2.028 347 E HA 0.047 4.397 4.350 -0.000 0.000 0.191 347 E C -1.641 174.923 176.600 -0.060 0.000 0.988 347 E CA 0.355 56.729 56.400 -0.043 0.000 0.799 347 E CB -1.578 28.107 29.700 -0.025 0.000 0.755 347 E HN 0.387 nan 8.360 nan 0.000 0.447 348 P HA -0.163 nan 4.420 nan 0.000 0.257 348 P C -0.437 176.830 177.300 -0.056 0.000 1.153 348 P CA 0.718 63.801 63.100 -0.030 0.000 0.762 348 P CB 0.010 31.725 31.700 0.024 0.000 0.743 349 H N 4.714 123.663 119.070 -0.202 0.000 3.282 349 H HA 0.063 4.619 4.556 -0.000 0.000 0.242 349 H C 0.658 175.952 175.328 -0.057 0.000 0.880 349 H CA 1.310 57.242 56.048 -0.192 0.000 1.392 349 H CB -0.656 28.867 29.762 -0.399 0.000 1.525 349 H HN 0.654 nan 8.280 nan 0.000 0.515 350 A N 3.898 126.713 122.820 -0.008 0.000 2.753 350 A HA -0.161 4.158 4.320 -0.000 0.000 0.285 350 A C 0.920 178.519 177.584 0.025 0.000 1.405 350 A CA 0.613 52.675 52.037 0.041 0.000 0.727 350 A CB -1.930 17.151 19.000 0.136 0.000 1.101 350 A HN 0.844 nan 8.150 nan 0.000 0.412 351 S N 0.403 116.089 115.700 -0.024 0.000 2.625 351 S HA 0.714 5.184 4.470 -0.000 0.000 0.262 351 S C 1.468 176.022 174.600 -0.077 0.000 1.223 351 S CA -0.189 57.987 58.200 -0.038 0.000 0.993 351 S CB 0.601 63.764 63.200 -0.061 0.000 1.051 351 S HN 0.836 nan 8.310 nan 0.000 0.562 352 L N 0.941 122.089 121.223 -0.126 0.000 1.961 352 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 352 L C 3.258 180.068 176.870 -0.100 0.000 1.072 352 L CA 2.056 56.794 54.840 -0.170 0.000 0.749 352 L CB -1.447 40.475 42.059 -0.229 0.000 0.889 352 L HN 1.054 nan 8.230 nan 0.000 0.432 353 T N -2.990 111.458 114.554 -0.176 0.000 2.699 353 T HA -0.278 4.072 4.350 -0.000 0.000 0.268 353 T C 1.548 176.261 174.700 0.021 0.000 1.036 353 T CA 1.669 63.641 62.100 -0.214 0.000 1.147 353 T CB -0.560 67.978 68.868 -0.551 0.000 0.862 353 T HN 0.375 nan 8.240 nan 0.000 0.446 354 E N 1.084 121.267 120.200 -0.028 0.000 2.160 354 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 354 E C 2.564 179.172 176.600 0.013 0.000 0.991 354 E CA 1.201 57.602 56.400 0.001 0.000 0.810 354 E CB -0.138 29.538 29.700 -0.040 0.000 0.742 354 E HN 0.714 nan 8.360 nan 0.000 0.466 355 Q N -0.175 119.608 119.800 -0.029 0.000 1.922 355 Q HA -0.131 4.208 4.340 -0.000 0.000 0.201 355 Q C 1.928 177.909 176.000 -0.032 0.000 0.979 355 Q CA 1.196 56.950 55.803 -0.081 0.000 0.841 355 Q CB -0.385 28.224 28.738 -0.215 0.000 0.903 355 Q HN 0.330 nan 8.270 nan 0.000 0.431 356 Y N 1.484 121.818 120.300 0.055 0.000 1.997 356 Y HA -0.393 4.157 4.550 -0.000 0.000 0.265 356 Y C 2.610 178.579 175.900 0.113 0.000 1.193 356 Y CA 1.735 59.894 58.100 0.099 0.000 1.106 356 Y CB -0.223 38.334 38.460 0.163 0.000 0.940 356 Y HN 0.113 nan 8.280 nan 0.000 0.494 357 K N -0.284 120.315 120.400 0.332 0.000 2.044 357 K HA -0.367 3.953 4.320 -0.000 0.000 0.224 357 K C 2.185 178.863 176.600 0.130 0.000 1.056 357 K CA 1.955 58.375 56.287 0.222 0.000 0.962 357 K CB -0.540 32.078 32.500 0.197 0.000 0.730 357 K HN 0.391 nan 8.250 nan 0.000 0.453 358 A N 0.239 123.114 122.820 0.092 0.000 2.067 358 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 358 A C 1.906 179.521 177.584 0.052 0.000 1.158 358 A CA 0.946 53.015 52.037 0.054 0.000 0.661 358 A CB -0.244 18.774 19.000 0.031 0.000 0.801 358 A HN 0.239 nan 8.150 nan 0.000 0.452 359 L N -0.981 120.284 121.223 0.070 0.000 2.044 359 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 359 L C 2.442 179.363 176.870 0.085 0.000 1.075 359 L CA 1.637 56.517 54.840 0.068 0.000 0.747 359 L CB -0.684 41.418 42.059 0.071 0.000 0.903 359 L HN 0.274 nan 8.230 nan 0.000 0.435 360 M N -0.896 118.774 119.600 0.116 0.000 2.159 360 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 360 M C 2.410 178.740 176.300 0.051 0.000 1.063 360 M CA 1.514 56.865 55.300 0.085 0.000 1.110 360 M CB -1.773 30.878 32.600 0.085 0.000 1.374 360 M HN 0.289 nan 8.290 nan 0.000 0.411 361 A N 0.729 123.580 122.820 0.051 0.000 1.997 361 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 361 A C 2.329 179.927 177.584 0.023 0.000 1.172 361 A CA 2.649 54.706 52.037 0.033 0.000 0.645 361 A CB -1.320 17.701 19.000 0.034 0.000 0.813 361 A HN 0.656 nan 8.150 nan 0.000 0.454 362 T N -2.807 111.763 114.554 0.026 0.000 2.951 362 T HA -0.034 4.316 4.350 -0.000 0.000 0.268 362 T C 1.033 175.739 174.700 0.011 0.000 1.073 362 T CA 1.278 63.388 62.100 0.017 0.000 1.134 362 T CB -0.159 68.721 68.868 0.019 0.000 0.884 362 T HN 0.434 nan 8.240 nan 0.000 0.479 363 E N 1.082 121.289 120.200 0.013 0.000 2.370 363 E HA 0.300 4.650 4.350 -0.000 0.000 0.194 363 E C 1.634 178.233 176.600 -0.003 0.000 1.057 363 E CA 0.384 56.784 56.400 0.001 0.000 1.011 363 E CB -0.138 29.562 29.700 0.000 0.000 1.132 363 E HN 0.708 nan 8.360 nan 0.000 0.450 364 G N 0.770 109.571 108.800 0.001 0.000 2.562 364 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.241 364 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.241 364 G C 0.734 175.633 174.900 -0.002 0.000 1.120 364 G CA 0.514 45.612 45.100 -0.002 0.000 0.673 364 G HN 0.290 nan 8.290 nan 0.000 0.519 365 V N 2.272 122.186 119.914 -0.001 0.000 2.557 365 V HA 0.214 4.334 4.120 -0.000 0.000 0.301 365 V C 0.697 176.791 176.094 0.002 0.000 1.026 365 V CA 0.425 62.724 62.300 -0.003 0.000 1.137 365 V CB 1.326 33.150 31.823 0.001 0.000 0.917 365 V HN 0.519 nan 8.190 nan 0.000 0.484 366 N N 5.548 124.243 118.700 -0.009 0.000 2.699 366 N HA 0.296 5.036 4.740 -0.000 0.000 0.232 366 N C -0.599 174.894 175.510 -0.029 0.000 1.027 366 N CA -0.307 52.738 53.050 -0.009 0.000 0.920 366 N CB 0.917 39.398 38.487 -0.010 0.000 1.148 366 N HN 0.798 nan 8.380 nan 0.000 0.509 367 I N 1.747 122.298 120.570 -0.032 0.000 2.834 367 I HA 0.613 4.783 4.170 -0.000 0.000 0.305 367 I C -0.676 175.374 176.117 -0.112 0.000 1.008 367 I CA -0.414 60.825 61.300 -0.102 0.000 1.273 367 I CB 1.426 39.344 38.000 -0.138 0.000 1.432 367 I HN 0.473 nan 8.210 nan 0.000 0.557 368 A N 5.393 128.075 122.820 -0.229 0.000 2.547 368 A HA 0.659 4.979 4.320 -0.000 0.000 0.297 368 A C -1.732 175.693 177.584 -0.264 0.000 1.056 368 A CA -0.431 51.526 52.037 -0.133 0.000 0.688 368 A CB 0.939 19.910 19.000 -0.047 0.000 1.282 368 A HN 0.571 nan 8.150 nan 0.000 0.400 369 F N 1.360 121.327 119.950 0.029 0.000 2.436 369 F HA 0.540 5.067 4.527 -0.000 0.000 0.340 369 F C 1.277 177.091 175.800 0.024 0.000 1.113 369 F CA -0.050 57.968 58.000 0.030 0.000 1.022 369 F CB 2.335 41.349 39.000 0.023 0.000 1.128 369 F HN 0.598 nan 8.300 nan 0.000 0.466 370 T N -0.767 113.893 114.554 0.177 0.000 2.897 370 T HA 0.184 4.534 4.350 -0.000 0.000 0.294 370 T C 1.117 175.889 174.700 0.120 0.000 1.004 370 T CA -0.481 61.686 62.100 0.112 0.000 1.106 370 T CB 1.225 70.137 68.868 0.072 0.000 0.949 370 T HN 0.671 nan 8.240 nan 0.000 0.520 371 T N 2.169 116.772 114.554 0.082 0.000 2.536 371 T HA -0.222 4.128 4.350 -0.000 0.000 0.263 371 T C 1.577 176.311 174.700 0.058 0.000 1.115 371 T CA 1.759 63.896 62.100 0.061 0.000 1.180 371 T CB -0.769 68.123 68.868 0.039 0.000 0.864 371 T HN 0.836 nan 8.240 nan 0.000 0.419 372 D N 1.055 121.485 120.400 0.049 0.000 2.322 372 D HA -0.107 4.533 4.640 -0.000 0.000 0.210 372 D C 2.065 178.400 176.300 0.057 0.000 0.983 372 D CA 1.086 55.112 54.000 0.044 0.000 0.902 372 D CB -0.162 40.660 40.800 0.036 0.000 0.905 372 D HN 0.463 nan 8.370 nan 0.000 0.483 373 A N -0.127 122.743 122.820 0.083 0.000 1.855 373 A HA -0.056 4.264 4.320 -0.000 0.000 0.213 373 A C 2.568 180.210 177.584 0.097 0.000 1.195 373 A CA 0.939 53.041 52.037 0.107 0.000 0.610 373 A CB -0.747 18.353 19.000 0.166 0.000 0.837 373 A HN 0.138 nan 8.150 nan 0.000 0.444 374 V N 0.492 120.462 119.914 0.093 0.000 2.220 374 V HA -0.347 3.773 4.120 -0.000 0.000 0.250 374 V C 2.496 178.610 176.094 0.034 0.000 1.056 374 V CA 2.632 64.951 62.300 0.032 0.000 1.016 374 V CB -0.795 31.029 31.823 0.002 0.000 0.639 374 V HN 0.510 nan 8.190 nan 0.000 0.446 375 K N -0.099 120.324 120.400 0.038 0.000 2.184 375 K HA -0.287 4.033 4.320 -0.000 0.000 0.210 375 K C 2.061 178.686 176.600 0.042 0.000 1.048 375 K CA 2.069 58.378 56.287 0.036 0.000 0.931 375 K CB -0.416 32.099 32.500 0.025 0.000 0.718 375 K HN 0.482 nan 8.250 nan 0.000 0.465 376 K N -0.003 120.423 120.400 0.044 0.000 2.044 376 K HA 0.077 4.397 4.320 -0.000 0.000 0.204 376 K C 1.892 178.519 176.600 0.044 0.000 1.049 376 K CA 0.869 57.182 56.287 0.044 0.000 0.945 376 K CB -0.015 32.511 32.500 0.042 0.000 0.724 376 K HN 0.021 nan 8.250 nan 0.000 0.440 377 I N 1.133 121.723 120.570 0.033 0.000 2.118 377 I HA -0.348 3.822 4.170 -0.000 0.000 0.241 377 I C 2.454 178.583 176.117 0.020 0.000 1.070 377 I CA 1.549 62.853 61.300 0.007 0.000 1.327 377 I CB -0.560 37.425 38.000 -0.024 0.000 1.034 377 I HN 0.269 nan 8.210 nan 0.000 0.405 378 A N 0.207 123.060 122.820 0.055 0.000 1.858 378 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 378 A C 2.299 180.033 177.584 0.249 0.000 1.190 378 A CA 1.545 53.676 52.037 0.156 0.000 0.617 378 A CB -0.571 18.545 19.000 0.193 0.000 0.827 378 A HN 0.379 nan 8.150 nan 0.000 0.443 379 E N -0.164 120.131 120.200 0.159 0.000 2.085 379 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 379 E C 2.381 179.104 176.600 0.205 0.000 0.994 379 E CA 1.212 57.701 56.400 0.149 0.000 0.801 379 E CB -0.419 29.319 29.700 0.063 0.000 0.743 379 E HN 0.564 nan 8.360 nan 0.000 0.453 380 A N 1.618 124.518 122.820 0.133 0.000 1.851 380 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 380 A C 2.476 180.132 177.584 0.121 0.000 1.195 380 A CA 2.444 54.543 52.037 0.103 0.000 0.622 380 A CB -0.900 18.127 19.000 0.045 0.000 0.831 380 A HN 0.305 nan 8.150 nan 0.000 0.444 381 A N -1.088 121.779 122.820 0.080 0.000 1.869 381 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 381 A C 2.143 179.833 177.584 0.175 0.000 1.203 381 A CA 1.944 53.981 52.037 0.000 0.000 0.638 381 A CB -1.009 17.818 19.000 -0.289 0.000 0.831 381 A HN 0.846 nan 8.150 nan 0.000 0.450 382 F N 0.480 120.606 119.950 0.293 0.000 2.154 382 F HA -0.256 4.271 4.527 0.000 0.000 0.301 382 F C 2.310 178.208 175.800 0.164 0.000 1.087 382 F CA 2.300 60.513 58.000 0.354 0.000 1.274 382 F CB -0.119 39.044 39.000 0.272 0.000 1.009 382 F HN 0.227 nan 8.300 nan 0.000 0.485 383 R N 0.953 121.693 120.500 0.399 0.000 2.127 383 R HA -0.199 4.141 4.340 -0.000 0.000 0.228 383 R C 2.477 178.827 176.300 0.083 0.000 1.125 383 R CA 2.431 58.681 56.100 0.250 0.000 0.904 383 R CB -1.521 28.887 30.300 0.179 0.000 0.831 383 R HN 0.363 nan 8.270 nan 0.000 0.431 384 V N 1.249 121.196 119.914 0.056 0.000 2.231 384 V HA -0.346 3.773 4.120 -0.000 0.000 0.250 384 V C 1.735 177.814 176.094 -0.025 0.000 1.058 384 V CA 2.676 64.984 62.300 0.013 0.000 1.022 384 V CB -0.851 30.976 31.823 0.006 0.000 0.640 384 V HN 0.508 nan 8.190 nan 0.000 0.445 385 N N 0.320 118.992 118.700 -0.047 0.000 2.064 385 N HA -0.287 4.453 4.740 -0.000 0.000 0.200 385 N C 1.949 177.377 175.510 -0.137 0.000 1.028 385 N CA 2.538 55.535 53.050 -0.089 0.000 0.880 385 N CB -0.644 37.785 38.487 -0.097 0.000 1.062 385 N HN 0.824 nan 8.380 nan 0.000 0.454 386 E N 0.083 120.143 120.200 -0.235 0.000 2.110 386 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 386 E C 1.313 177.874 176.600 -0.066 0.000 0.988 386 E CA 0.937 57.224 56.400 -0.188 0.000 0.804 386 E CB 0.185 29.755 29.700 -0.217 0.000 0.745 386 E HN 0.162 nan 8.360 nan 0.000 0.458 387 K N 0.106 120.487 120.400 -0.032 0.000 2.103 387 K HA -0.030 4.289 4.320 -0.000 0.000 0.204 387 K C 1.800 178.398 176.600 -0.003 0.000 1.052 387 K CA 1.416 57.701 56.287 -0.002 0.000 0.945 387 K CB -0.189 32.320 32.500 0.015 0.000 0.722 387 K HN 0.331 nan 8.250 nan 0.000 0.443 388 T N -1.630 112.918 114.554 -0.010 0.000 2.292 388 T HA 0.215 4.565 4.350 -0.000 0.000 0.205 388 T C 0.019 174.712 174.700 -0.011 0.000 0.863 388 T CA -0.698 61.399 62.100 -0.004 0.000 1.243 388 T CB 0.448 69.316 68.868 -0.001 0.000 3.036 388 T HN -0.030 nan 8.240 nan 0.000 0.446 389 E N 1.365 121.559 120.200 -0.009 0.000 2.216 389 E HA 0.300 4.650 4.350 -0.000 0.000 0.279 389 E C -0.741 175.850 176.600 -0.015 0.000 0.997 389 E CA -0.734 55.660 56.400 -0.010 0.000 0.817 389 E CB 0.744 30.442 29.700 -0.003 0.000 1.096 389 E HN 0.433 nan 8.360 nan 0.000 0.393 390 N N 4.257 122.947 118.700 -0.016 0.000 2.458 390 N HA 0.100 4.840 4.740 -0.000 0.000 0.270 390 N C 0.134 175.650 175.510 0.009 0.000 1.102 390 N CA 0.049 53.093 53.050 -0.010 0.000 0.967 390 N CB 0.677 39.154 38.487 -0.016 0.000 1.078 390 N HN 0.655 nan 8.380 nan 0.000 0.471 391 I N 0.645 121.226 120.570 0.019 0.000 3.966 391 I HA 0.406 4.576 4.170 -0.000 0.000 0.324 391 I C 0.812 176.957 176.117 0.048 0.000 1.517 391 I CA -0.394 60.920 61.300 0.023 0.000 1.117 391 I CB 0.049 38.053 38.000 0.007 0.000 1.190 391 I HN 0.545 nan 8.210 nan 0.000 0.466 392 G N 2.096 110.947 108.800 0.086 0.000 2.569 392 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.259 392 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.259 392 G C 0.834 175.855 174.900 0.202 0.000 1.263 392 G CA 0.504 45.703 45.100 0.165 0.000 0.928 392 G HN 0.841 nan 8.290 nan 0.000 0.572 393 A N -0.977 122.006 122.820 0.270 0.000 2.139 393 A HA -0.060 4.260 4.320 -0.000 0.000 0.221 393 A C 2.416 180.023 177.584 0.038 0.000 1.159 393 A CA 2.388 54.545 52.037 0.201 0.000 0.662 393 A CB -0.388 18.770 19.000 0.265 0.000 0.796 393 A HN 0.630 nan 8.150 nan 0.000 0.463 394 R N -0.274 120.255 120.500 0.048 0.000 2.127 394 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 394 R C 2.148 178.463 176.300 0.024 0.000 1.134 394 R CA 1.595 57.711 56.100 0.027 0.000 0.975 394 R CB -0.607 29.682 30.300 -0.018 0.000 0.865 394 R HN 0.559 nan 8.270 nan 0.000 0.447 395 R N 0.989 121.455 120.500 -0.057 0.000 2.096 395 R HA -0.099 4.241 4.340 -0.000 0.000 0.240 395 R C 2.284 178.506 176.300 -0.131 0.000 1.139 395 R CA 1.492 57.531 56.100 -0.101 0.000 0.952 395 R CB -0.942 29.263 30.300 -0.158 0.000 0.854 395 R HN 0.242 nan 8.270 nan 0.000 0.436 396 L N -0.416 120.658 121.223 -0.250 0.000 2.034 396 L HA -0.331 4.009 4.340 -0.000 0.000 0.217 396 L C 2.577 179.369 176.870 -0.130 0.000 1.077 396 L CA 2.045 56.735 54.840 -0.250 0.000 0.769 396 L CB -0.774 41.107 42.059 -0.298 0.000 0.890 396 L HN 0.462 nan 8.230 nan 0.000 0.435 397 H N -1.230 117.790 119.070 -0.083 0.000 2.387 397 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 397 H C 2.351 177.677 175.328 -0.003 0.000 1.099 397 H CA 1.899 57.936 56.048 -0.019 0.000 1.315 397 H CB -0.098 29.652 29.762 -0.020 0.000 1.380 397 H HN 0.358 nan 8.280 nan 0.000 0.513 398 T N 0.498 115.102 114.554 0.084 0.000 2.777 398 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 398 T C 2.388 177.089 174.700 0.002 0.000 1.040 398 T CA 0.933 63.055 62.100 0.037 0.000 1.141 398 T CB -0.218 68.657 68.868 0.011 0.000 0.868 398 T HN 0.047 nan 8.240 nan 0.000 0.444 399 V N 1.930 121.824 119.914 -0.034 0.000 2.244 399 V HA -0.171 3.948 4.120 -0.000 0.000 0.244 399 V C 2.644 178.704 176.094 -0.057 0.000 1.042 399 V CA 1.381 63.649 62.300 -0.053 0.000 1.006 399 V CB -0.553 31.223 31.823 -0.078 0.000 0.641 399 V HN 0.414 nan 8.190 nan 0.000 0.446 400 M N -0.260 119.306 119.600 -0.057 0.000 2.113 400 M HA -0.266 4.214 4.480 -0.000 0.000 0.255 400 M C 2.234 178.487 176.300 -0.079 0.000 1.073 400 M CA 2.196 57.462 55.300 -0.057 0.000 1.091 400 M CB -1.396 31.239 32.600 0.059 0.000 1.309 400 M HN 0.422 nan 8.290 nan 0.000 0.407 401 E N 0.182 120.402 120.200 0.032 0.000 2.058 401 E HA -0.204 4.145 4.350 -0.000 0.000 0.194 401 E C 2.063 178.644 176.600 -0.031 0.000 0.997 401 E CA 1.755 58.183 56.400 0.045 0.000 0.801 401 E CB -0.285 29.475 29.700 0.100 0.000 0.746 401 E HN 0.399 nan 8.360 nan 0.000 0.450 402 R N -0.579 119.900 120.500 -0.034 0.000 2.152 402 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 402 R C 2.190 178.434 176.300 -0.094 0.000 1.117 402 R CA 1.271 57.342 56.100 -0.049 0.000 0.981 402 R CB -0.250 30.027 30.300 -0.038 0.000 0.870 402 R HN 0.308 nan 8.270 nan 0.000 0.451 403 L N -0.242 120.902 121.223 -0.131 0.000 2.056 403 L HA 0.025 4.365 4.340 -0.000 0.000 0.202 403 L C 1.490 178.206 176.870 -0.258 0.000 1.086 403 L CA 1.643 56.361 54.840 -0.205 0.000 0.758 403 L CB -0.430 41.517 42.059 -0.186 0.000 0.912 403 L HN 0.097 nan 8.230 nan 0.000 0.446 404 M N 0.897 120.324 119.600 -0.289 0.000 2.800 404 M HA -0.113 4.367 4.480 -0.000 0.000 0.235 404 M C 1.432 177.639 176.300 -0.156 0.000 1.057 404 M CA 0.647 55.756 55.300 -0.319 0.000 1.066 404 M CB -1.837 30.337 32.600 -0.709 0.000 1.558 404 M HN 0.514 nan 8.290 nan 0.000 0.551 405 D N 1.727 122.066 120.400 -0.102 0.000 2.137 405 D HA -0.218 4.422 4.640 -0.000 0.000 0.193 405 D C 1.355 177.670 176.300 0.026 0.000 0.993 405 D CA 1.850 55.834 54.000 -0.026 0.000 0.846 405 D CB 0.312 41.092 40.800 -0.034 0.000 0.990 405 D HN 0.207 nan 8.370 nan 0.000 0.448 406 K N 0.470 120.886 120.400 0.026 0.000 2.103 406 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 406 K C 2.196 178.874 176.600 0.130 0.000 1.048 406 K CA 0.695 57.033 56.287 0.084 0.000 0.930 406 K CB -0.348 32.207 32.500 0.092 0.000 0.716 406 K HN 0.390 nan 8.250 nan 0.000 0.444 407 I N 0.359 120.987 120.570 0.098 0.000 2.353 407 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 407 I C 1.864 178.035 176.117 0.091 0.000 1.119 407 I CA 0.882 62.240 61.300 0.096 0.000 1.417 407 I CB -0.329 37.713 38.000 0.070 0.000 1.078 407 I HN 0.088 nan 8.210 nan 0.000 0.421 408 S N 1.086 116.839 115.700 0.089 0.000 2.368 408 S HA -0.250 4.220 4.470 -0.000 0.000 0.226 408 S C 1.825 176.509 174.600 0.140 0.000 1.044 408 S CA 1.873 60.144 58.200 0.118 0.000 1.062 408 S CB -0.519 62.761 63.200 0.134 0.000 0.931 408 S HN 0.363 nan 8.310 nan 0.000 0.440 409 F N 2.065 122.032 119.950 0.028 0.000 2.000 409 F HA -0.152 4.375 4.527 -0.000 0.000 0.295 409 F C 2.686 178.499 175.800 0.022 0.000 1.159 409 F CA 1.840 59.855 58.000 0.025 0.000 1.171 409 F CB -1.011 38.001 39.000 0.020 0.000 0.971 409 F HN 0.090 nan 8.300 nan 0.000 0.479 410 S N 0.613 116.401 115.700 0.148 0.000 2.365 410 S HA -0.286 4.184 4.470 -0.000 0.000 0.225 410 S C 2.254 176.830 174.600 -0.039 0.000 1.039 410 S CA 1.326 59.546 58.200 0.034 0.000 1.033 410 S CB -1.196 62.075 63.200 0.119 0.000 0.887 410 S HN 0.614 nan 8.310 nan 0.000 0.447 411 A N 1.153 123.973 122.820 -0.000 0.000 2.016 411 A HA -0.306 4.014 4.320 -0.000 0.000 0.225 411 A C 2.258 179.819 177.584 -0.039 0.000 1.230 411 A CA 2.413 54.446 52.037 -0.008 0.000 0.678 411 A CB -1.443 17.568 19.000 0.018 0.000 0.826 411 A HN 0.520 nan 8.150 nan 0.000 0.484 412 S N -0.314 115.335 115.700 -0.085 0.000 2.387 412 S HA -0.174 4.296 4.470 -0.000 0.000 0.230 412 S C 0.965 175.517 174.600 -0.081 0.000 1.035 412 S CA 1.643 59.784 58.200 -0.099 0.000 1.014 412 S CB -0.494 62.601 63.200 -0.175 0.000 0.836 412 S HN 0.667 nan 8.310 nan 0.000 0.466 413 D N 0.412 120.762 120.400 -0.084 0.000 2.395 413 D HA 0.188 4.828 4.640 -0.000 0.000 0.226 413 D C 0.282 176.561 176.300 -0.035 0.000 1.146 413 D CA 0.113 54.079 54.000 -0.057 0.000 0.830 413 D CB 0.151 40.918 40.800 -0.055 0.000 0.958 413 D HN 0.499 nan 8.370 nan 0.000 0.501 414 M N 0.257 119.838 119.600 -0.031 0.000 2.685 414 M HA 0.064 4.544 4.480 -0.000 0.000 0.355 414 M C 0.477 176.764 176.300 -0.021 0.000 1.197 414 M CA -0.492 54.794 55.300 -0.023 0.000 0.947 414 M CB 0.490 33.078 32.600 -0.019 0.000 1.346 414 M HN -0.140 nan 8.290 nan 0.000 0.516 415 N N 1.445 120.132 118.700 -0.022 0.000 2.283 415 N HA -0.085 4.655 4.740 -0.000 0.000 0.236 415 N C 1.189 176.690 175.510 -0.016 0.000 1.252 415 N CA 2.146 55.185 53.050 -0.017 0.000 0.856 415 N CB 0.721 39.197 38.487 -0.018 0.000 1.099 415 N HN 0.583 nan 8.380 nan 0.000 0.444 416 G N 1.023 109.815 108.800 -0.013 0.000 2.205 416 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.269 416 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.269 416 G C 0.434 175.324 174.900 -0.016 0.000 0.977 416 G CA 1.170 46.263 45.100 -0.013 0.000 0.652 416 G HN 0.739 nan 8.290 nan 0.000 0.539 417 Q N -1.050 118.739 119.800 -0.019 0.000 2.315 417 Q HA 0.646 4.985 4.340 -0.000 0.000 0.166 417 Q C 0.254 176.238 176.000 -0.026 0.000 1.056 417 Q CA 0.288 56.077 55.803 -0.024 0.000 1.061 417 Q CB 0.844 29.565 28.738 -0.028 0.000 1.981 417 Q HN 0.475 nan 8.270 nan 0.000 0.530 418 T N -0.570 113.962 114.554 -0.036 0.000 4.209 418 T HA 0.257 4.607 4.350 -0.000 0.000 0.319 418 T C -1.441 173.221 174.700 -0.062 0.000 0.730 418 T CA -0.422 61.653 62.100 -0.042 0.000 0.949 418 T CB 0.094 68.941 68.868 -0.035 0.000 1.110 418 T HN 0.252 nan 8.240 nan 0.000 0.470 419 V N 5.049 124.918 119.914 -0.074 0.000 2.732 419 V HA 0.550 4.670 4.120 -0.000 0.000 0.297 419 V C 0.547 176.565 176.094 -0.126 0.000 1.060 419 V CA -0.753 61.483 62.300 -0.107 0.000 1.038 419 V CB 1.602 33.367 31.823 -0.096 0.000 1.003 419 V HN 0.856 nan 8.190 nan 0.000 0.481 420 N N 4.353 122.971 118.700 -0.137 0.000 2.573 420 N HA 0.347 5.087 4.740 -0.000 0.000 0.262 420 N C -0.785 174.662 175.510 -0.105 0.000 1.029 420 N CA -0.423 52.551 53.050 -0.126 0.000 0.882 420 N CB 1.037 39.473 38.487 -0.085 0.000 1.204 420 N HN 0.583 nan 8.380 nan 0.000 0.519 421 I N 3.435 123.929 120.570 -0.127 0.000 2.494 421 I HA -0.011 4.159 4.170 -0.000 0.000 0.289 421 I C 0.547 176.704 176.117 0.067 0.000 1.106 421 I CA -0.207 61.122 61.300 0.049 0.000 1.369 421 I CB 0.116 38.025 38.000 -0.152 0.000 1.410 421 I HN 0.509 nan 8.210 nan 0.000 0.523 422 D N 5.621 126.093 120.400 0.119 0.000 2.588 422 D HA 0.353 4.993 4.640 -0.000 0.000 0.268 422 D C 0.852 177.220 176.300 0.112 0.000 1.176 422 D CA -0.813 53.243 54.000 0.093 0.000 1.080 422 D CB 0.897 41.728 40.800 0.051 0.000 1.186 422 D HN 0.369 nan 8.370 nan 0.000 0.619 423 A N -0.934 121.935 122.820 0.081 0.000 2.216 423 A HA 0.260 4.580 4.320 -0.000 0.000 0.214 423 A C 1.736 179.362 177.584 0.071 0.000 1.160 423 A CA 1.685 53.764 52.037 0.071 0.000 0.725 423 A CB -0.988 18.043 19.000 0.051 0.000 0.784 423 A HN 0.602 nan 8.150 nan 0.000 0.472 424 A N -1.893 120.978 122.820 0.086 0.000 1.920 424 A HA 0.109 4.429 4.320 -0.000 0.000 0.209 424 A C 1.876 179.550 177.584 0.150 0.000 1.229 424 A CA 0.731 52.821 52.037 0.088 0.000 0.671 424 A CB -0.726 18.312 19.000 0.063 0.000 0.886 424 A HN 0.572 nan 8.150 nan 0.000 0.461 425 Y N 0.329 120.625 120.300 -0.006 0.000 2.538 425 Y HA -0.174 4.376 4.550 -0.000 0.000 0.287 425 Y C 1.831 177.731 175.900 -0.001 0.000 1.157 425 Y CA 0.750 58.842 58.100 -0.013 0.000 1.338 425 Y CB 0.179 38.618 38.460 -0.034 0.000 0.970 425 Y HN 0.168 nan 8.280 nan 0.000 0.564 426 V N -0.439 119.514 119.914 0.065 0.000 2.339 426 V HA -0.143 3.977 4.120 -0.000 0.000 0.234 426 V C 2.393 178.480 176.094 -0.012 0.000 1.053 426 V CA 1.355 63.639 62.300 -0.027 0.000 1.042 426 V CB -1.064 30.770 31.823 0.019 0.000 0.678 426 V HN 0.372 nan 8.190 nan 0.000 0.475 427 A N -0.074 122.759 122.820 0.022 0.000 2.245 427 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 427 A C 1.946 179.543 177.584 0.022 0.000 1.171 427 A CA 1.948 53.998 52.037 0.021 0.000 0.688 427 A CB -0.622 18.396 19.000 0.029 0.000 0.781 427 A HN 0.733 nan 8.150 nan 0.000 0.479 428 D N -0.454 119.966 120.400 0.034 0.000 2.290 428 D HA 0.073 4.713 4.640 -0.000 0.000 0.224 428 D C 2.057 178.367 176.300 0.017 0.000 0.967 428 D CA 1.041 55.069 54.000 0.046 0.000 0.893 428 D CB -0.112 40.753 40.800 0.108 0.000 1.037 428 D HN 0.287 nan 8.370 nan 0.000 0.477 429 A N 1.060 123.862 122.820 -0.030 0.000 1.969 429 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 429 A C 2.562 180.111 177.584 -0.059 0.000 1.169 429 A CA 0.792 52.784 52.037 -0.075 0.000 0.635 429 A CB -0.566 18.306 19.000 -0.215 0.000 0.810 429 A HN 0.319 nan 8.150 nan 0.000 0.445 430 L N -1.177 120.015 121.223 -0.052 0.000 1.993 430 L HA 0.261 4.601 4.340 -0.000 0.000 0.206 430 L C 1.384 178.244 176.870 -0.016 0.000 1.074 430 L CA 0.825 55.644 54.840 -0.035 0.000 0.746 430 L CB -1.152 40.891 42.059 -0.026 0.000 0.896 430 L HN 0.606 nan 8.230 nan 0.000 0.435 431 G N 0.457 109.253 108.800 -0.006 0.000 2.788 431 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.686 431 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.686 431 G C -0.710 174.194 174.900 0.006 0.000 1.147 431 G CA -0.983 44.118 45.100 0.002 0.000 0.755 431 G HN 0.146 nan 8.290 nan 0.000 0.634 432 E N 1.021 121.227 120.200 0.010 0.000 2.168 432 E HA 0.231 4.581 4.350 -0.000 0.000 0.254 432 E C 1.315 177.922 176.600 0.012 0.000 1.228 432 E CA -0.124 56.285 56.400 0.014 0.000 0.956 432 E CB 0.455 30.163 29.700 0.014 0.000 1.031 432 E HN 0.682 nan 8.360 nan 0.000 0.441 433 V N 3.956 123.879 119.914 0.014 0.000 2.625 433 V HA -0.121 3.999 4.120 -0.000 0.000 0.305 433 V C 0.974 177.076 176.094 0.013 0.000 1.055 433 V CA 0.263 62.571 62.300 0.013 0.000 1.209 433 V CB 0.077 31.910 31.823 0.017 0.000 0.877 433 V HN 0.325 nan 8.190 nan 0.000 0.489 434 V N 4.061 123.980 119.914 0.009 0.000 3.170 434 V HA 0.173 4.293 4.120 -0.000 0.000 0.309 434 V C 1.316 177.414 176.094 0.008 0.000 1.071 434 V CA -0.333 61.971 62.300 0.007 0.000 1.063 434 V CB 1.412 33.236 31.823 0.003 0.000 1.123 434 V HN 0.971 nan 8.190 nan 0.000 0.464 435 E N 1.852 122.056 120.200 0.007 0.000 2.515 435 E HA -0.162 4.188 4.350 -0.000 0.000 0.201 435 E C 1.565 178.169 176.600 0.007 0.000 1.071 435 E CA 1.175 57.579 56.400 0.008 0.000 0.880 435 E CB -0.331 29.371 29.700 0.004 0.000 0.828 435 E HN 0.755 nan 8.360 nan 0.000 0.540 436 N N 0.189 118.892 118.700 0.006 0.000 2.282 436 N HA -0.315 4.425 4.740 -0.000 0.000 0.222 436 N C -0.476 175.038 175.510 0.007 0.000 0.937 436 N CA 2.091 55.145 53.050 0.007 0.000 2.775 436 N CB -0.668 37.825 38.487 0.011 0.000 0.817 436 N HN 0.455 nan 8.380 nan 0.000 0.463 437 E N 0.437 120.641 120.200 0.007 0.000 2.522 437 E HA 0.126 4.476 4.350 -0.000 0.000 0.315 437 E C -2.179 174.414 176.600 -0.012 0.000 0.917 437 E CA -0.453 55.948 56.400 0.001 0.000 0.796 437 E CB 0.689 30.407 29.700 0.029 0.000 1.323 437 E HN 0.213 nan 8.360 nan 0.000 0.397 438 D N 5.474 125.846 120.400 -0.047 0.000 2.365 438 D HA 0.146 4.785 4.640 -0.000 0.000 0.237 438 D C 1.269 177.494 176.300 -0.124 0.000 1.190 438 D CA -0.142 53.821 54.000 -0.062 0.000 0.867 438 D CB 0.909 41.671 40.800 -0.064 0.000 1.050 438 D HN 0.603 nan 8.370 nan 0.000 0.491 439 L N 2.913 124.093 121.223 -0.071 0.000 2.556 439 L HA -0.237 4.103 4.340 -0.000 0.000 0.230 439 L C 2.517 179.264 176.870 -0.205 0.000 1.163 439 L CA 0.645 55.434 54.840 -0.086 0.000 0.819 439 L CB -0.539 41.583 42.059 0.105 0.000 0.939 439 L HN 0.399 nan 8.230 nan 0.000 0.452 440 S N -0.114 115.487 115.700 -0.165 0.000 2.400 440 S HA -0.278 4.192 4.470 -0.000 0.000 0.234 440 S C 1.954 176.417 174.600 -0.229 0.000 1.049 440 S CA 0.971 59.087 58.200 -0.139 0.000 1.039 440 S CB -0.471 62.666 63.200 -0.106 0.000 0.856 440 S HN 0.436 nan 8.310 nan 0.000 0.465 441 R N 0.300 120.528 120.500 -0.455 0.000 2.397 441 R HA 0.022 4.362 4.340 -0.000 0.000 0.213 441 R C -0.080 175.888 176.300 -0.555 0.000 1.102 441 R CA 0.722 56.480 56.100 -0.571 0.000 1.040 441 R CB -0.520 29.327 30.300 -0.754 0.000 0.844 441 R HN 0.636 nan 8.270 nan 0.000 0.478 442 F N -1.185 118.766 119.950 0.001 0.000 2.817 442 F HA 0.397 4.924 4.527 -0.000 0.000 0.319 442 F C 0.461 176.261 175.800 0.001 0.000 1.136 442 F CA -0.741 57.260 58.000 0.001 0.000 1.177 442 F CB 0.257 39.257 39.000 0.001 0.000 1.088 442 F HN -0.241 nan 8.300 nan 0.000 0.520 443 I N 0.135 120.759 120.570 0.090 0.000 3.067 443 I HA 0.497 4.667 4.170 -0.000 0.000 0.312 443 I C -0.397 175.740 176.117 0.035 0.000 1.073 443 I CA -1.093 60.244 61.300 0.062 0.000 1.016 443 I CB 2.675 40.695 38.000 0.035 0.000 1.227 443 I HN -0.150 nan 8.210 nan 0.000 0.456 444 L N 0.000 121.241 121.223 0.029 0.000 2.949 444 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 444 L CA 0.000 54.852 54.840 0.019 0.000 0.813 444 L CB 0.000 42.072 42.059 0.022 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502