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 1o96_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKILVIAEHR RNDLRPVSLE LIGAANGLKK SGEDKVVVAV IGSQADAFVP DATA SEQUENCE ALSVNGVDEL VVVKGSSIDF DPDVFEASVS ALIAAHNPSV VLLPHSVDSL DATA SEQUENCE GYASSLASKT GYGFATDVYI VEYQGDELVA TRGGYNQKVN VEVDFPGKST DATA SEQUENCE VVLTIRPSVF KPLEGAGSPV VSNVDAPSVQ SRSQNKDYVE VXXXXDIDIT DATA SEQUENCE TVDFIMSIGR GIGEETNVEQ FRELADEAGA TLCCSRPIAD AGWLPKSRQV DATA SEQUENCE GQSGKVVGSC KLYVAMGISG SIQHMAGMKH VPTIIAVNTD PGASIFTIAK DATA SEQUENCE YGIVADIFDI EEELKAQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 2 K N 2.136 122.543 120.400 0.013 0.000 2.375 2 K HA 0.674 4.994 4.320 -0.000 0.000 0.249 2 K C -1.113 175.484 176.600 -0.004 0.000 0.942 2 K CA -0.752 55.541 56.287 0.010 0.000 0.806 2 K CB 1.950 34.470 32.500 0.034 0.000 1.227 2 K HN 0.468 nan 8.250 nan 0.000 0.430 3 I N 3.221 123.779 120.570 -0.019 0.000 2.436 3 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 3 I C -1.087 174.992 176.117 -0.064 0.000 1.010 3 I CA -1.146 60.131 61.300 -0.038 0.000 1.098 3 I CB 1.584 39.567 38.000 -0.029 0.000 1.266 3 I HN 0.293 nan 8.210 nan 0.000 0.434 4 L N 8.630 129.806 121.223 -0.078 0.000 2.265 4 L HA 0.515 4.855 4.340 -0.000 0.000 0.289 4 L C -0.617 176.207 176.870 -0.077 0.000 1.033 4 L CA -0.241 54.542 54.840 -0.096 0.000 0.814 4 L CB 1.389 43.390 42.059 -0.096 0.000 1.203 4 L HN 0.274 nan 8.230 nan 0.000 0.423 5 V N 6.207 126.077 119.914 -0.073 0.000 2.547 5 V HA 0.544 4.664 4.120 -0.000 0.000 0.299 5 V C 0.025 176.103 176.094 -0.027 0.000 1.040 5 V CA -0.651 61.619 62.300 -0.050 0.000 0.913 5 V CB 1.906 33.698 31.823 -0.052 0.000 0.992 5 V HN 0.531 nan 8.190 nan 0.000 0.449 6 I N 3.246 123.824 120.570 0.013 0.000 2.509 6 I HA 0.662 4.832 4.170 -0.000 0.000 0.293 6 I C 0.420 176.576 176.117 0.066 0.000 1.020 6 I CA -0.364 60.966 61.300 0.050 0.000 1.088 6 I CB 1.662 39.740 38.000 0.130 0.000 1.267 6 I HN 0.694 nan 8.210 nan 0.000 0.430 7 A N 5.120 127.976 122.820 0.060 0.000 2.239 7 A HA 0.699 5.019 4.320 -0.000 0.000 0.303 7 A C -0.315 177.318 177.584 0.080 0.000 1.114 7 A CA -0.327 51.734 52.037 0.039 0.000 0.871 7 A CB 1.192 20.193 19.000 0.003 0.000 1.201 7 A HN 0.807 nan 8.150 nan 0.000 0.506 8 E N -0.969 119.240 120.200 0.016 0.000 2.308 8 E HA 0.561 4.911 4.350 -0.000 0.000 0.275 8 E C -1.489 175.069 176.600 -0.069 0.000 0.890 8 E CA -0.582 55.803 56.400 -0.025 0.000 0.754 8 E CB 1.400 31.067 29.700 -0.055 0.000 1.207 8 E HN 0.968 nan 8.360 nan 0.000 0.426 9 H N 1.573 120.561 119.070 -0.136 0.000 3.037 9 H HA 0.678 5.234 4.556 -0.000 0.000 0.355 9 H C -1.320 173.991 175.328 -0.028 0.000 1.263 9 H CA -1.135 54.801 56.048 -0.186 0.000 1.129 9 H CB 1.413 30.812 29.762 -0.605 0.000 1.861 9 H HN 0.519 nan 8.280 nan 0.000 0.546 10 R N 1.449 122.016 120.500 0.111 0.000 2.535 10 R HA 0.417 4.757 4.340 -0.000 0.000 0.274 10 R C -0.767 175.599 176.300 0.111 0.000 1.090 10 R CA -0.825 55.318 56.100 0.072 0.000 0.930 10 R CB 1.062 31.343 30.300 -0.032 0.000 1.223 10 R HN 0.931 nan 8.270 nan 0.000 0.441 11 R N 3.378 123.957 120.500 0.132 0.000 3.405 11 R HA -0.289 4.051 4.340 -0.000 0.000 0.258 11 R C -0.488 175.901 176.300 0.149 0.000 1.030 11 R CA 1.062 57.215 56.100 0.087 0.000 0.691 11 R CB -1.487 28.723 30.300 -0.150 0.000 1.093 11 R HN 1.000 nan 8.270 nan 0.000 0.448 12 N N -1.589 117.289 118.700 0.297 0.000 2.984 12 N HA -0.146 4.594 4.740 -0.000 0.000 0.227 12 N C -0.902 174.800 175.510 0.320 0.000 0.903 12 N CA 1.709 54.926 53.050 0.279 0.000 0.995 12 N CB -0.499 38.043 38.487 0.092 0.000 1.065 12 N HN 0.476 nan 8.380 nan 0.000 0.585 13 D N 1.015 121.602 120.400 0.312 0.000 2.362 13 D HA 0.342 4.981 4.640 -0.000 0.000 0.247 13 D C 0.051 176.502 176.300 0.252 0.000 1.050 13 D CA -0.547 53.613 54.000 0.267 0.000 0.839 13 D CB 2.240 43.111 40.800 0.118 0.000 1.283 13 D HN -0.023 nan 8.370 nan 0.000 0.477 14 L N 2.254 123.616 121.223 0.232 0.000 2.360 14 L HA 0.152 4.491 4.340 -0.000 0.000 0.276 14 L C 0.347 177.236 176.870 0.031 0.000 1.121 14 L CA -0.045 54.820 54.840 0.041 0.000 0.845 14 L CB 0.202 42.299 42.059 0.064 0.000 1.143 14 L HN 0.141 nan 8.230 nan 0.000 0.452 15 R N 6.422 126.918 120.500 -0.006 0.000 2.401 15 R HA 0.121 4.461 4.340 -0.000 0.000 0.299 15 R C -1.590 174.703 176.300 -0.012 0.000 1.064 15 R CA -1.337 54.754 56.100 -0.014 0.000 1.000 15 R CB 0.295 30.573 30.300 -0.037 0.000 0.973 15 R HN 0.550 nan 8.270 nan 0.000 0.438 16 P HA -0.278 nan 4.420 nan 0.000 0.218 16 P C 1.410 178.709 177.300 -0.001 0.000 1.154 16 P CA 0.985 64.084 63.100 -0.003 0.000 0.872 16 P CB 0.191 31.886 31.700 -0.008 0.000 0.790 17 V N -0.596 119.315 119.914 -0.006 0.000 2.453 17 V HA -0.309 3.811 4.120 -0.000 0.000 0.252 17 V C 2.053 178.147 176.094 -0.001 0.000 1.068 17 V CA 2.520 64.822 62.300 0.002 0.000 1.070 17 V CB -1.163 30.658 31.823 -0.002 0.000 0.664 17 V HN 0.157 nan 8.190 nan 0.000 0.461 18 S N 0.175 115.870 115.700 -0.009 0.000 2.368 18 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 18 S C 1.816 176.412 174.600 -0.006 0.000 1.044 18 S CA 1.898 60.092 58.200 -0.010 0.000 1.062 18 S CB -0.492 62.699 63.200 -0.016 0.000 0.931 18 S HN 0.473 nan 8.310 nan 0.000 0.440 19 L N 1.746 122.971 121.223 0.003 0.000 2.191 19 L HA -0.066 4.274 4.340 -0.000 0.000 0.212 19 L C 2.276 179.156 176.870 0.017 0.000 1.103 19 L CA 1.620 56.465 54.840 0.010 0.000 0.769 19 L CB -1.454 40.613 42.059 0.014 0.000 0.908 19 L HN 0.467 nan 8.230 nan 0.000 0.438 20 E N -0.496 119.718 120.200 0.024 0.000 2.150 20 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 20 E C 2.247 178.857 176.600 0.016 0.000 0.985 20 E CA 0.723 57.155 56.400 0.054 0.000 0.814 20 E CB -0.052 29.700 29.700 0.087 0.000 0.752 20 E HN 0.449 nan 8.360 nan 0.000 0.466 21 L N 0.520 121.724 121.223 -0.033 0.000 2.270 21 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 21 L C 2.261 179.080 176.870 -0.085 0.000 1.104 21 L CA 0.420 55.199 54.840 -0.102 0.000 0.804 21 L CB -0.196 41.811 42.059 -0.087 0.000 0.937 21 L HN 0.126 nan 8.230 nan 0.000 0.450 22 I N -0.014 120.532 120.570 -0.039 0.000 2.163 22 I HA -0.182 3.987 4.170 -0.000 0.000 0.240 22 I C 2.736 178.842 176.117 -0.017 0.000 1.081 22 I CA 1.341 62.624 61.300 -0.028 0.000 1.353 22 I CB -1.235 36.758 38.000 -0.013 0.000 1.054 22 I HN 0.269 nan 8.210 nan 0.000 0.407 23 G N 1.208 110.014 108.800 0.010 0.000 2.732 23 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.222 23 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.222 23 G C 1.807 176.729 174.900 0.038 0.000 1.203 23 G CA 1.768 46.895 45.100 0.045 0.000 0.780 23 G HN 0.537 nan 8.290 nan 0.000 0.621 24 A N 1.163 123.963 122.820 -0.033 0.000 1.859 24 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 24 A C 2.962 180.473 177.584 -0.121 0.000 1.209 24 A CA 3.364 55.280 52.037 -0.202 0.000 0.639 24 A CB -1.346 17.250 19.000 -0.673 0.000 0.835 24 A HN 1.423 nan 8.150 nan 0.000 0.450 25 A N -0.256 122.489 122.820 -0.124 0.000 1.909 25 A HA -0.332 3.988 4.320 -0.000 0.000 0.221 25 A C 2.056 179.627 177.584 -0.021 0.000 1.223 25 A CA 2.296 54.289 52.037 -0.073 0.000 0.658 25 A CB -0.918 18.044 19.000 -0.064 0.000 0.831 25 A HN 0.662 nan 8.150 nan 0.000 0.462 26 N N -0.727 117.971 118.700 -0.004 0.000 2.171 26 N HA -0.094 4.646 4.740 -0.000 0.000 0.184 26 N C 1.823 177.354 175.510 0.034 0.000 1.021 26 N CA 1.263 54.323 53.050 0.016 0.000 0.854 26 N CB -0.454 38.043 38.487 0.017 0.000 0.994 26 N HN 0.509 nan 8.380 nan 0.000 0.426 27 G N 0.650 109.479 108.800 0.048 0.000 2.625 27 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.214 27 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.214 27 G C 1.498 176.442 174.900 0.074 0.000 1.132 27 G CA 0.223 45.364 45.100 0.069 0.000 0.782 27 G HN 0.182 nan 8.290 nan 0.000 0.538 28 L N 0.467 121.724 121.223 0.058 0.000 2.265 28 L HA 0.381 4.721 4.340 -0.000 0.000 0.195 28 L C 1.227 178.185 176.870 0.147 0.000 1.083 28 L CA 0.352 55.237 54.840 0.075 0.000 0.798 28 L CB -0.404 41.655 42.059 -0.001 0.000 0.989 28 L HN 0.173 nan 8.230 nan 0.000 0.472 29 K N 0.757 121.223 120.400 0.111 0.000 2.578 29 K HA -0.140 4.180 4.320 -0.000 0.000 0.279 29 K C 0.620 177.269 176.600 0.082 0.000 0.983 29 K CA 0.944 57.295 56.287 0.106 0.000 1.078 29 K CB -0.029 32.500 32.500 0.048 0.000 0.852 29 K HN 0.285 nan 8.250 nan 0.000 0.490 30 K N 0.976 121.392 120.400 0.026 0.000 2.116 30 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 30 K C 0.355 176.941 176.600 -0.025 0.000 1.052 30 K CA 0.913 57.184 56.287 -0.027 0.000 0.952 30 K CB 0.102 32.505 32.500 -0.162 0.000 0.729 30 K HN 0.738 nan 8.250 nan 0.000 0.446 31 S N -0.331 115.352 115.700 -0.028 0.000 2.502 31 S HA 0.417 4.887 4.470 -0.000 0.000 0.304 31 S C 0.816 175.411 174.600 -0.008 0.000 1.097 31 S CA -0.748 57.441 58.200 -0.019 0.000 1.045 31 S CB 1.857 65.040 63.200 -0.029 0.000 1.019 31 S HN 0.201 nan 8.310 nan 0.000 0.481 32 G N 0.939 109.738 108.800 -0.002 0.000 2.653 32 G HA2 0.123 4.083 3.960 -0.000 0.000 0.212 32 G HA3 0.123 4.083 3.960 -0.000 0.000 0.212 32 G C 1.028 175.927 174.900 -0.001 0.000 1.138 32 G CA 0.732 45.833 45.100 0.002 0.000 0.782 32 G HN 1.019 nan 8.290 nan 0.000 0.535 33 E N 0.419 120.616 120.200 -0.005 0.000 2.299 33 E HA 0.075 4.424 4.350 -0.000 0.000 0.193 33 E C 0.754 177.352 176.600 -0.005 0.000 0.998 33 E CA 0.438 56.835 56.400 -0.005 0.000 0.851 33 E CB -0.201 29.494 29.700 -0.009 0.000 0.795 33 E HN 0.380 nan 8.360 nan 0.000 0.492 34 D N 0.642 121.038 120.400 -0.006 0.000 2.382 34 D HA 0.471 5.111 4.640 -0.000 0.000 0.245 34 D C 0.326 176.627 176.300 0.002 0.000 1.120 34 D CA 0.606 54.605 54.000 -0.003 0.000 0.890 34 D CB 1.420 42.218 40.800 -0.003 0.000 1.201 34 D HN 0.460 nan 8.370 nan 0.000 0.433 35 K N 0.263 120.665 120.400 0.004 0.000 2.168 35 K HA 0.683 5.003 4.320 -0.000 0.000 0.239 35 K C -0.523 176.074 176.600 -0.005 0.000 0.999 35 K CA -0.709 55.580 56.287 0.003 0.000 0.900 35 K CB 1.207 33.713 32.500 0.009 0.000 1.111 35 K HN 0.288 nan 8.250 nan 0.000 0.452 36 V N 2.009 121.915 119.914 -0.013 0.000 2.439 36 V HA 0.276 4.396 4.120 -0.000 0.000 0.277 36 V C -0.839 175.228 176.094 -0.044 0.000 1.008 36 V CA -0.822 61.462 62.300 -0.027 0.000 0.846 36 V CB 1.297 33.108 31.823 -0.020 0.000 1.031 36 V HN 0.622 nan 8.190 nan 0.000 0.441 37 V N 5.770 125.638 119.914 -0.077 0.000 2.546 37 V HA 0.470 4.590 4.120 -0.000 0.000 0.284 37 V C 0.080 176.101 176.094 -0.123 0.000 1.050 37 V CA -0.338 61.887 62.300 -0.125 0.000 0.981 37 V CB 1.750 33.420 31.823 -0.255 0.000 0.990 37 V HN 0.495 nan 8.190 nan 0.000 0.474 38 V N 3.803 123.658 119.914 -0.098 0.000 2.540 38 V HA 0.838 4.958 4.120 -0.000 0.000 0.302 38 V C 0.247 176.296 176.094 -0.074 0.000 1.035 38 V CA -0.317 61.939 62.300 -0.073 0.000 0.873 38 V CB 1.742 33.541 31.823 -0.040 0.000 0.992 38 V HN 1.066 nan 8.190 nan 0.000 0.428 39 A N 3.955 126.733 122.820 -0.070 0.000 2.350 39 A HA 0.971 5.291 4.320 -0.000 0.000 0.318 39 A C -1.025 176.536 177.584 -0.039 0.000 1.132 39 A CA -0.751 51.246 52.037 -0.067 0.000 0.811 39 A CB 2.149 21.091 19.000 -0.096 0.000 1.313 39 A HN 1.236 nan 8.150 nan 0.000 0.454 40 V N 1.309 121.204 119.914 -0.031 0.000 2.752 40 V HA 0.626 4.746 4.120 -0.000 0.000 0.302 40 V C -1.801 174.303 176.094 0.016 0.000 1.133 40 V CA -0.366 61.942 62.300 0.013 0.000 0.919 40 V CB 1.432 33.267 31.823 0.020 0.000 1.026 40 V HN 0.735 nan 8.190 nan 0.000 0.429 41 I N 6.503 127.107 120.570 0.057 0.000 2.439 41 I HA 0.911 5.081 4.170 -0.000 0.000 0.285 41 I C 0.308 176.557 176.117 0.219 0.000 1.021 41 I CA -0.063 61.198 61.300 -0.065 0.000 1.091 41 I CB 1.899 39.505 38.000 -0.657 0.000 1.242 41 I HN 0.932 nan 8.210 nan 0.000 0.439 42 G N 2.462 111.373 108.800 0.185 0.000 2.404 42 G HA2 0.205 4.165 3.960 -0.000 0.000 0.298 42 G HA3 0.205 4.165 3.960 -0.000 0.000 0.298 42 G C 0.270 175.267 174.900 0.162 0.000 1.577 42 G CA 0.034 45.298 45.100 0.272 0.000 0.847 42 G HN 0.566 nan 8.290 nan 0.000 0.598 43 S N -0.396 115.389 115.700 0.142 0.000 2.400 43 S HA -0.146 4.324 4.470 -0.000 0.000 0.232 43 S C 1.202 175.848 174.600 0.077 0.000 1.025 43 S CA 2.031 60.284 58.200 0.089 0.000 0.993 43 S CB -0.087 63.158 63.200 0.075 0.000 0.808 43 S HN 0.561 nan 8.310 nan 0.000 0.478 44 Q N 0.086 119.945 119.800 0.098 0.000 2.354 44 Q HA 0.622 4.962 4.340 -0.000 0.000 0.372 44 Q C 1.010 177.014 176.000 0.005 0.000 0.923 44 Q CA 0.185 56.006 55.803 0.030 0.000 1.123 44 Q CB 0.859 29.600 28.738 0.005 0.000 1.298 44 Q HN 0.600 nan 8.270 nan 0.000 0.419 45 A N -0.014 122.849 122.820 0.072 0.000 2.072 45 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 45 A C 1.302 178.958 177.584 0.120 0.000 1.156 45 A CA 0.854 52.990 52.037 0.166 0.000 0.701 45 A CB 0.115 19.211 19.000 0.161 0.000 0.816 45 A HN 0.325 nan 8.150 nan 0.000 0.458 46 D N 0.895 121.300 120.400 0.008 0.000 2.204 46 D HA -0.256 4.384 4.640 -0.000 0.000 0.189 46 D C 2.174 178.396 176.300 -0.131 0.000 1.006 46 D CA 1.985 55.963 54.000 -0.037 0.000 0.855 46 D CB -0.577 40.193 40.800 -0.050 0.000 0.946 46 D HN 0.419 nan 8.370 nan 0.000 0.448 47 A N -0.126 122.519 122.820 -0.292 0.000 2.038 47 A HA -0.265 4.055 4.320 -0.000 0.000 0.224 47 A C 2.023 179.317 177.584 -0.483 0.000 1.190 47 A CA 1.705 53.462 52.037 -0.466 0.000 0.668 47 A CB -1.225 17.330 19.000 -0.742 0.000 0.820 47 A HN 0.341 nan 8.150 nan 0.000 0.474 48 F N -1.566 118.335 119.950 -0.082 0.000 2.789 48 F HA 0.060 4.587 4.527 -0.000 0.000 0.300 48 F C 2.157 177.933 175.800 -0.040 0.000 1.132 48 F CA 0.665 58.623 58.000 -0.069 0.000 1.404 48 F CB -0.097 38.844 39.000 -0.099 0.000 1.114 48 F HN 0.141 nan 8.300 nan 0.000 0.584 49 V N 1.989 121.951 119.914 0.080 0.000 2.343 49 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 49 V C -0.474 175.645 176.094 0.042 0.000 1.051 49 V CA 1.852 64.187 62.300 0.059 0.000 1.036 49 V CB -1.160 30.683 31.823 0.033 0.000 0.654 49 V HN 0.066 nan 8.190 nan 0.000 0.451 50 P HA -0.219 nan 4.420 nan 0.000 0.214 50 P C 1.824 179.146 177.300 0.037 0.000 1.169 50 P CA 2.879 65.990 63.100 0.017 0.000 0.908 50 P CB -0.491 31.209 31.700 -0.001 0.000 0.791 51 A N -1.196 121.662 122.820 0.064 0.000 2.019 51 A HA -0.108 4.211 4.320 -0.000 0.000 0.219 51 A C 2.210 179.840 177.584 0.076 0.000 1.164 51 A CA 1.257 53.344 52.037 0.082 0.000 0.644 51 A CB -1.473 17.607 19.000 0.133 0.000 0.805 51 A HN 0.155 nan 8.150 nan 0.000 0.449 52 L N -0.371 120.902 121.223 0.083 0.000 2.558 52 L HA 0.079 4.418 4.340 -0.000 0.000 0.225 52 L C 0.430 177.321 176.870 0.035 0.000 1.128 52 L CA 0.029 54.903 54.840 0.057 0.000 0.868 52 L CB 0.187 42.284 42.059 0.063 0.000 1.006 52 L HN 0.125 nan 8.230 nan 0.000 0.454 53 S N 0.919 116.639 115.700 0.033 0.000 3.483 53 S HA 0.358 4.827 4.470 -0.000 0.000 0.274 53 S C -0.092 174.518 174.600 0.017 0.000 1.289 53 S CA -0.321 57.892 58.200 0.022 0.000 0.938 53 S CB -0.020 63.192 63.200 0.019 0.000 1.453 53 S HN 0.185 nan 8.310 nan 0.000 0.494 54 V N 0.673 120.595 119.914 0.014 0.000 3.181 54 V HA 0.626 4.745 4.120 -0.000 0.000 0.307 54 V C -0.347 175.752 176.094 0.010 0.000 1.310 54 V CA -1.563 60.745 62.300 0.013 0.000 1.067 54 V CB 1.235 33.068 31.823 0.016 0.000 1.081 54 V HN 0.358 nan 8.190 nan 0.000 0.453 55 N N 0.607 119.313 118.700 0.010 0.000 2.356 55 N HA 0.380 5.120 4.740 -0.000 0.000 0.252 55 N C 1.187 176.701 175.510 0.008 0.000 1.241 55 N CA 2.240 55.296 53.050 0.009 0.000 0.861 55 N CB 0.743 39.236 38.487 0.010 0.000 1.075 55 N HN 1.878 nan 8.380 nan 0.000 0.461 56 G N 1.464 110.267 108.800 0.006 0.000 2.317 56 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.227 56 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.227 56 G C -0.156 174.743 174.900 -0.001 0.000 1.042 56 G CA 0.233 45.335 45.100 0.004 0.000 0.623 56 G HN 0.653 nan 8.290 nan 0.000 0.509 57 V N 3.055 122.967 119.914 -0.002 0.000 2.415 57 V HA 0.221 4.340 4.120 -0.000 0.000 0.267 57 V C 1.177 177.268 176.094 -0.006 0.000 1.042 57 V CA 0.676 62.972 62.300 -0.007 0.000 1.000 57 V CB 1.149 32.969 31.823 -0.005 0.000 1.015 57 V HN 0.396 nan 8.190 nan 0.000 0.478 58 D N 3.328 123.723 120.400 -0.008 0.000 2.162 58 D HA -0.003 4.637 4.640 -0.000 0.000 0.203 58 D C 0.531 176.829 176.300 -0.002 0.000 0.967 58 D CA 0.996 54.995 54.000 -0.003 0.000 0.840 58 D CB 0.746 41.546 40.800 -0.001 0.000 0.972 58 D HN 0.682 nan 8.370 nan 0.000 0.482 59 E N 0.302 120.495 120.200 -0.011 0.000 2.266 59 E HA 0.518 4.868 4.350 -0.000 0.000 0.268 59 E C -0.831 175.756 176.600 -0.023 0.000 0.879 59 E CA -0.513 55.881 56.400 -0.009 0.000 0.762 59 E CB 2.948 32.649 29.700 0.001 0.000 1.199 59 E HN -0.064 nan 8.360 nan 0.000 0.422 60 L N 2.865 124.082 121.223 -0.010 0.000 2.319 60 L HA 0.419 4.759 4.340 -0.000 0.000 0.281 60 L C -1.157 175.707 176.870 -0.010 0.000 1.005 60 L CA -0.950 53.882 54.840 -0.013 0.000 0.828 60 L CB 1.519 43.581 42.059 0.003 0.000 1.227 60 L HN 0.326 nan 8.230 nan 0.000 0.415 61 V N 5.217 125.114 119.914 -0.028 0.000 2.394 61 V HA 0.380 4.500 4.120 -0.000 0.000 0.282 61 V C -0.023 176.066 176.094 -0.008 0.000 1.031 61 V CA -0.614 61.678 62.300 -0.013 0.000 0.881 61 V CB 1.897 33.706 31.823 -0.023 0.000 0.982 61 V HN 0.396 nan 8.190 nan 0.000 0.451 62 V N 5.535 125.453 119.914 0.007 0.000 2.435 62 V HA 0.490 4.610 4.120 -0.000 0.000 0.290 62 V C -0.215 175.882 176.094 0.004 0.000 1.030 62 V CA -0.564 61.745 62.300 0.015 0.000 0.881 62 V CB 1.794 33.632 31.823 0.026 0.000 0.983 62 V HN 0.607 nan 8.190 nan 0.000 0.445 63 V N 3.989 123.900 119.914 -0.005 0.000 2.376 63 V HA 0.569 4.689 4.120 -0.000 0.000 0.287 63 V C 0.375 176.465 176.094 -0.007 0.000 1.015 63 V CA -0.916 61.369 62.300 -0.025 0.000 0.834 63 V CB 1.277 33.053 31.823 -0.079 0.000 1.001 63 V HN 0.948 nan 8.190 nan 0.000 0.428 64 K N 2.772 123.173 120.400 0.002 0.000 2.285 64 K HA 0.762 5.082 4.320 -0.000 0.000 0.286 64 K C 0.483 177.086 176.600 0.005 0.000 1.072 64 K CA 0.279 56.576 56.287 0.016 0.000 0.913 64 K CB 1.097 33.605 32.500 0.013 0.000 1.067 64 K HN 1.031 nan 8.250 nan 0.000 0.479 65 G N -0.150 108.660 108.800 0.018 0.000 2.753 65 G HA2 0.404 4.364 3.960 -0.000 0.000 0.285 65 G HA3 0.404 4.364 3.960 -0.000 0.000 0.285 65 G C 1.288 176.198 174.900 0.017 0.000 1.344 65 G CA 0.375 45.478 45.100 0.005 0.000 1.050 65 G HN 0.763 nan 8.290 nan 0.000 0.532 66 S N -0.612 115.092 115.700 0.007 0.000 2.368 66 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 66 S C 1.490 176.104 174.600 0.024 0.000 1.030 66 S CA 1.169 59.374 58.200 0.008 0.000 0.999 66 S CB -0.533 62.664 63.200 -0.006 0.000 0.844 66 S HN 0.993 nan 8.310 nan 0.000 0.459 67 S N 0.184 115.907 115.700 0.037 0.000 2.681 67 S HA 0.656 5.126 4.470 -0.000 0.000 0.299 67 S C 0.822 175.490 174.600 0.114 0.000 1.113 67 S CA -0.905 57.327 58.200 0.053 0.000 1.013 67 S CB 0.931 64.141 63.200 0.017 0.000 1.076 67 S HN 0.118 nan 8.310 nan 0.000 0.534 68 I N 0.682 121.327 120.570 0.124 0.000 2.162 68 I HA 0.014 4.184 4.170 -0.000 0.000 0.238 68 I C 0.678 176.962 176.117 0.278 0.000 1.076 68 I CA 1.180 62.598 61.300 0.197 0.000 1.353 68 I CB -0.132 37.975 38.000 0.179 0.000 1.063 68 I HN 0.596 nan 8.210 nan 0.000 0.408 69 D N -0.694 119.829 120.400 0.204 0.000 2.569 69 D HA 0.214 4.854 4.640 -0.000 0.000 0.266 69 D C -0.582 175.789 176.300 0.119 0.000 1.164 69 D CA -0.646 53.462 54.000 0.181 0.000 1.071 69 D CB 0.756 41.692 40.800 0.226 0.000 1.183 69 D HN -0.170 nan 8.370 nan 0.000 0.613 70 F N 1.559 121.423 119.950 -0.144 0.000 2.642 70 F HA 0.085 4.611 4.527 -0.000 0.000 0.371 70 F C 0.254 175.937 175.800 -0.196 0.000 1.120 70 F CA 0.585 58.376 58.000 -0.349 0.000 1.331 70 F CB 0.346 39.023 39.000 -0.538 0.000 1.044 70 F HN 0.015 nan 8.300 nan 0.000 0.594 71 D N 7.571 127.068 120.400 -1.506 0.000 2.804 71 D HA 0.150 4.790 4.640 -0.000 0.000 0.209 71 D C -2.507 173.120 176.300 -1.123 0.000 1.314 71 D CA -1.369 51.985 54.000 -1.076 0.000 0.894 71 D CB 2.391 42.952 40.800 -0.398 0.000 1.615 71 D HN 0.230 nan 8.370 nan 0.000 0.571 72 P HA -0.073 nan 4.420 nan 0.000 0.217 72 P C 0.861 178.072 177.300 -0.149 0.000 1.151 72 P CA 0.730 63.599 63.100 -0.386 0.000 0.828 72 P CB 0.720 32.399 31.700 -0.035 0.000 0.788 73 D N -0.113 120.203 120.400 -0.140 0.000 2.133 73 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 73 D C 2.096 178.358 176.300 -0.063 0.000 0.997 73 D CA 1.003 54.960 54.000 -0.072 0.000 0.840 73 D CB -0.740 40.019 40.800 -0.068 0.000 0.947 73 D HN -0.003 nan 8.370 nan 0.000 0.452 74 V N 0.177 120.041 119.914 -0.083 0.000 2.379 74 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 74 V C 2.130 178.196 176.094 -0.046 0.000 1.044 74 V CA 1.037 63.309 62.300 -0.047 0.000 1.036 74 V CB -0.437 31.380 31.823 -0.009 0.000 0.664 74 V HN 0.058 nan 8.190 nan 0.000 0.453 75 F N 0.852 120.614 119.950 -0.314 0.000 2.146 75 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 75 F C 2.518 178.089 175.800 -0.381 0.000 1.096 75 F CA 1.895 59.652 58.000 -0.404 0.000 1.275 75 F CB -0.363 38.248 39.000 -0.649 0.000 1.008 75 F HN 0.268 nan 8.300 nan 0.000 0.480 76 E N 0.231 120.382 120.200 -0.081 0.000 2.047 76 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 76 E C 2.353 178.967 176.600 0.023 0.000 0.987 76 E CA 1.104 57.534 56.400 0.050 0.000 0.799 76 E CB -0.293 29.491 29.700 0.141 0.000 0.752 76 E HN 0.237 nan 8.360 nan 0.000 0.449 77 A N 1.100 123.914 122.820 -0.009 0.000 1.859 77 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 77 A C 2.477 180.039 177.584 -0.037 0.000 1.209 77 A CA 2.599 54.626 52.037 -0.017 0.000 0.639 77 A CB -1.139 17.845 19.000 -0.027 0.000 0.835 77 A HN 0.405 nan 8.150 nan 0.000 0.450 78 S N -0.570 115.071 115.700 -0.099 0.000 2.359 78 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 78 S C 1.855 176.407 174.600 -0.080 0.000 1.039 78 S CA 1.643 59.770 58.200 -0.123 0.000 1.042 78 S CB -0.737 62.317 63.200 -0.244 0.000 0.915 78 S HN 0.364 nan 8.310 nan 0.000 0.439 79 V N 1.225 121.095 119.914 -0.073 0.000 2.515 79 V HA -0.112 4.008 4.120 -0.000 0.000 0.250 79 V C 2.530 178.665 176.094 0.069 0.000 1.058 79 V CA 1.623 63.931 62.300 0.013 0.000 1.064 79 V CB -0.877 31.016 31.823 0.117 0.000 0.675 79 V HN 0.467 nan 8.190 nan 0.000 0.461 80 S N 0.161 115.912 115.700 0.085 0.000 2.353 80 S HA -0.226 4.244 4.470 -0.000 0.000 0.222 80 S C 2.175 176.824 174.600 0.081 0.000 1.035 80 S CA 1.742 60.009 58.200 0.112 0.000 1.025 80 S CB -0.379 62.876 63.200 0.091 0.000 0.902 80 S HN 0.643 nan 8.310 nan 0.000 0.440 81 A N 0.481 123.328 122.820 0.046 0.000 2.019 81 A HA 0.072 4.392 4.320 -0.000 0.000 0.219 81 A C 2.066 179.688 177.584 0.063 0.000 1.164 81 A CA 1.070 53.131 52.037 0.039 0.000 0.644 81 A CB -0.504 18.506 19.000 0.016 0.000 0.805 81 A HN 0.549 nan 8.150 nan 0.000 0.449 82 L N -0.850 120.422 121.223 0.081 0.000 2.179 82 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 82 L C 2.294 179.283 176.870 0.198 0.000 1.096 82 L CA 0.651 55.598 54.840 0.177 0.000 0.779 82 L CB -0.301 41.804 42.059 0.078 0.000 0.922 82 L HN 0.336 nan 8.230 nan 0.000 0.443 83 I N -0.192 120.436 120.570 0.096 0.000 2.286 83 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 83 I C 2.730 178.888 176.117 0.068 0.000 1.115 83 I CA 1.129 62.460 61.300 0.052 0.000 1.392 83 I CB -0.388 37.614 38.000 0.002 0.000 1.065 83 I HN 0.219 nan 8.210 nan 0.000 0.418 84 A N 0.794 123.658 122.820 0.075 0.000 1.841 84 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 84 A C 2.440 180.024 177.584 -0.001 0.000 1.195 84 A CA 1.605 53.670 52.037 0.048 0.000 0.611 84 A CB -0.904 18.122 19.000 0.043 0.000 0.835 84 A HN 0.394 nan 8.150 nan 0.000 0.443 85 A N -1.910 120.891 122.820 -0.032 0.000 2.248 85 A HA -0.061 4.259 4.320 -0.000 0.000 0.210 85 A C 1.597 178.900 177.584 -0.469 0.000 1.174 85 A CA 1.326 53.237 52.037 -0.209 0.000 0.750 85 A CB -0.638 18.221 19.000 -0.235 0.000 0.780 85 A HN 0.719 nan 8.150 nan 0.000 0.478 86 H N -2.115 116.948 119.070 -0.013 0.000 3.440 86 H HA 0.120 4.676 4.556 -0.000 0.000 0.259 86 H C 0.221 175.535 175.328 -0.022 0.000 1.120 86 H CA 0.170 56.207 56.048 -0.018 0.000 1.191 86 H CB 0.054 29.802 29.762 -0.023 0.000 1.537 86 H HN 0.597 nan 8.280 nan 0.000 0.547 87 N N 2.082 120.817 118.700 0.059 0.000 2.699 87 N HA -0.102 4.638 4.740 -0.000 0.000 0.256 87 N C -2.459 173.058 175.510 0.012 0.000 0.993 87 N CA -0.415 52.649 53.050 0.022 0.000 0.759 87 N CB -0.242 38.253 38.487 0.013 0.000 0.906 87 N HN 0.234 nan 8.380 nan 0.000 0.541 88 P HA -0.003 nan 4.420 nan 0.000 0.269 88 P C 0.816 178.089 177.300 -0.045 0.000 1.217 88 P CA -0.003 63.084 63.100 -0.022 0.000 0.783 88 P CB 0.594 32.261 31.700 -0.054 0.000 0.898 89 S N -0.005 115.680 115.700 -0.025 0.000 2.446 89 S HA 0.098 4.568 4.470 -0.000 0.000 0.225 89 S C 0.566 175.129 174.600 -0.062 0.000 1.016 89 S CA 0.350 58.541 58.200 -0.015 0.000 0.943 89 S CB -0.105 63.121 63.200 0.044 0.000 0.786 89 S HN 0.265 nan 8.310 nan 0.000 0.508 90 V N 1.609 121.475 119.914 -0.081 0.000 2.655 90 V HA 0.602 4.722 4.120 -0.000 0.000 0.301 90 V C -1.047 174.968 176.094 -0.130 0.000 1.082 90 V CA -0.739 61.479 62.300 -0.136 0.000 0.899 90 V CB 1.780 33.530 31.823 -0.123 0.000 1.014 90 V HN 0.295 nan 8.190 nan 0.000 0.429 91 V N 6.982 126.808 119.914 -0.147 0.000 2.495 91 V HA 0.699 4.819 4.120 -0.000 0.000 0.298 91 V C -1.009 175.033 176.094 -0.087 0.000 1.031 91 V CA -0.344 61.892 62.300 -0.106 0.000 0.871 91 V CB 1.717 33.483 31.823 -0.095 0.000 0.988 91 V HN 0.724 nan 8.190 nan 0.000 0.432 92 L N 6.861 128.038 121.223 -0.077 0.000 2.305 92 L HA 0.571 4.911 4.340 -0.000 0.000 0.284 92 L C -1.015 175.833 176.870 -0.038 0.000 1.013 92 L CA -0.625 54.164 54.840 -0.086 0.000 0.819 92 L CB 1.661 43.641 42.059 -0.131 0.000 1.227 92 L HN 0.500 nan 8.230 nan 0.000 0.417 93 L N 5.473 126.686 121.223 -0.016 0.000 2.334 93 L HA 0.620 4.960 4.340 -0.000 0.000 0.273 93 L C -2.207 174.662 176.870 -0.000 0.000 1.013 93 L CA -1.751 53.101 54.840 0.019 0.000 0.816 93 L CB 1.587 43.659 42.059 0.022 0.000 1.278 93 L HN 0.321 nan 8.230 nan 0.000 0.431 94 P HA 0.050 nan 4.420 nan 0.000 0.281 94 P C -0.787 176.524 177.300 0.017 0.000 1.252 94 P CA -0.259 62.841 63.100 0.000 0.000 0.778 94 P CB 0.398 32.086 31.700 -0.020 0.000 0.895 95 H N 2.822 121.860 119.070 -0.053 0.000 3.356 95 H HA 0.234 4.790 4.556 -0.000 0.000 0.260 95 H C 0.038 175.324 175.328 -0.070 0.000 1.570 95 H CA 0.253 56.265 56.048 -0.059 0.000 1.547 95 H CB -0.780 28.963 29.762 -0.033 0.000 1.774 95 H HN 0.307 nan 8.280 nan 0.000 0.542 96 S N 1.061 116.592 115.700 -0.282 0.000 2.709 96 S HA 0.273 4.742 4.470 -0.000 0.000 0.302 96 S C 1.114 175.507 174.600 -0.344 0.000 1.127 96 S CA -0.488 57.537 58.200 -0.291 0.000 0.905 96 S CB 1.198 64.276 63.200 -0.202 0.000 1.151 96 S HN 0.160 nan 8.310 nan 0.000 0.510 97 V N 1.426 121.173 119.914 -0.279 0.000 2.392 97 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 97 V C 1.949 177.838 176.094 -0.342 0.000 1.059 97 V CA 2.438 64.585 62.300 -0.254 0.000 1.051 97 V CB -0.983 30.741 31.823 -0.165 0.000 0.658 97 V HN 0.836 nan 8.190 nan 0.000 0.455 98 D N -0.230 119.864 120.400 -0.510 0.000 2.097 98 D HA -0.101 4.538 4.640 -0.000 0.000 0.197 98 D C 2.446 178.238 176.300 -0.847 0.000 0.984 98 D CA 1.617 54.966 54.000 -1.084 0.000 0.826 98 D CB -0.369 39.534 40.800 -1.496 0.000 0.973 98 D HN 0.374 nan 8.370 nan 0.000 0.460 99 S N 0.713 116.112 115.700 -0.501 0.000 2.387 99 S HA -0.111 4.359 4.470 -0.000 0.000 0.230 99 S C 2.138 176.537 174.600 -0.334 0.000 1.035 99 S CA 0.513 58.471 58.200 -0.404 0.000 1.014 99 S CB -0.339 62.696 63.200 -0.276 0.000 0.836 99 S HN 0.287 nan 8.310 nan 0.000 0.466 100 L N 0.812 121.887 121.223 -0.247 0.000 2.351 100 L HA -0.125 4.215 4.340 -0.000 0.000 0.220 100 L C 2.407 179.261 176.870 -0.027 0.000 1.127 100 L CA 1.129 55.896 54.840 -0.121 0.000 0.786 100 L CB -0.932 41.049 42.059 -0.131 0.000 0.914 100 L HN 0.437 nan 8.230 nan 0.000 0.443 101 G N -1.455 107.359 108.800 0.023 0.000 2.880 101 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.209 101 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.209 101 G C 1.085 176.217 174.900 0.386 0.000 1.157 101 G CA 0.582 45.829 45.100 0.245 0.000 0.779 101 G HN 0.597 nan 8.290 nan 0.000 0.539 102 Y N -3.221 117.194 120.300 0.192 0.000 2.460 102 Y HA 0.587 5.137 4.550 -0.000 0.000 0.276 102 Y C 2.278 178.246 175.900 0.114 0.000 1.119 102 Y CA 0.416 58.626 58.100 0.183 0.000 1.181 102 Y CB -0.139 38.498 38.460 0.296 0.000 1.304 102 Y HN 0.037 nan 8.280 nan 0.000 0.536 103 A N 1.822 124.328 122.820 -0.523 0.000 1.883 103 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 103 A C 2.334 179.765 177.584 -0.255 0.000 1.186 103 A CA 2.935 54.732 52.037 -0.400 0.000 0.624 103 A CB -1.354 17.515 19.000 -0.218 0.000 0.822 103 A HN 0.730 nan 8.150 nan 0.000 0.444 104 S N -1.003 114.595 115.700 -0.170 0.000 2.474 104 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 104 S C 1.946 176.375 174.600 -0.284 0.000 0.997 104 S CA 1.375 59.333 58.200 -0.404 0.000 0.949 104 S CB -0.525 62.631 63.200 -0.073 0.000 0.766 104 S HN 0.468 nan 8.310 nan 0.000 0.517 105 S N 1.354 116.996 115.700 -0.097 0.000 2.348 105 S HA -0.031 4.439 4.470 -0.000 0.000 0.221 105 S C 1.712 176.286 174.600 -0.045 0.000 1.033 105 S CA 1.143 59.330 58.200 -0.022 0.000 1.010 105 S CB -0.686 62.560 63.200 0.078 0.000 0.891 105 S HN 0.428 nan 8.310 nan 0.000 0.442 106 L N 1.890 123.119 121.223 0.009 0.000 1.976 106 L HA -0.197 4.143 4.340 -0.000 0.000 0.223 106 L C 2.613 179.443 176.870 -0.066 0.000 1.081 106 L CA 2.499 57.367 54.840 0.047 0.000 0.784 106 L CB -1.438 40.711 42.059 0.150 0.000 0.896 106 L HN 0.372 nan 8.230 nan 0.000 0.438 107 A N -2.086 120.602 122.820 -0.220 0.000 1.933 107 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 107 A C 2.332 179.785 177.584 -0.218 0.000 1.175 107 A CA 2.024 53.915 52.037 -0.242 0.000 0.628 107 A CB -0.835 17.740 19.000 -0.708 0.000 0.814 107 A HN 0.562 nan 8.150 nan 0.000 0.444 108 S N -0.160 115.411 115.700 -0.214 0.000 2.399 108 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 108 S C 2.293 176.814 174.600 -0.132 0.000 1.022 108 S CA 1.791 59.910 58.200 -0.136 0.000 0.983 108 S CB -0.364 62.777 63.200 -0.098 0.000 0.803 108 S HN 0.844 nan 8.310 nan 0.000 0.480 109 K N 1.340 121.647 120.400 -0.154 0.000 2.167 109 K HA 0.103 4.423 4.320 -0.000 0.000 0.203 109 K C 1.449 177.933 176.600 -0.194 0.000 1.052 109 K CA 1.375 57.581 56.287 -0.134 0.000 0.956 109 K CB -0.949 31.500 32.500 -0.085 0.000 0.735 109 K HN 0.629 nan 8.250 nan 0.000 0.451 110 T N -5.015 109.330 114.554 -0.349 0.000 2.841 110 T HA 0.503 4.853 4.350 -0.000 0.000 0.276 110 T C 1.159 175.656 174.700 -0.339 0.000 1.003 110 T CA 0.078 61.944 62.100 -0.390 0.000 0.995 110 T CB 1.486 70.027 68.868 -0.545 0.000 1.260 110 T HN 0.261 nan 8.240 nan 0.000 0.581 111 G N 0.148 108.817 108.800 -0.219 0.000 3.352 111 G HA2 0.235 4.195 3.960 -0.000 0.000 0.236 111 G HA3 0.235 4.195 3.960 -0.000 0.000 0.236 111 G C -0.130 174.788 174.900 0.030 0.000 1.324 111 G CA -0.473 44.583 45.100 -0.072 0.000 1.404 111 G HN 0.656 nan 8.290 nan 0.000 0.542 112 Y N -0.133 120.188 120.300 0.034 0.000 2.397 112 Y HA 0.325 4.875 4.550 -0.000 0.000 0.335 112 Y C 1.528 177.502 175.900 0.123 0.000 1.213 112 Y CA -0.718 57.415 58.100 0.055 0.000 1.391 112 Y CB 0.950 39.429 38.460 0.033 0.000 1.293 112 Y HN 0.184 nan 8.280 nan 0.000 0.557 113 G N 1.869 110.861 108.800 0.320 0.000 2.483 113 G HA2 0.305 4.265 3.960 -0.000 0.000 0.248 113 G HA3 0.305 4.265 3.960 -0.000 0.000 0.248 113 G C -1.700 173.453 174.900 0.423 0.000 1.248 113 G CA -0.044 45.294 45.100 0.396 0.000 0.838 113 G HN 0.472 nan 8.290 nan 0.000 0.566 114 F N 1.222 121.374 119.950 0.336 0.000 2.596 114 F HA 0.705 5.232 4.527 -0.000 0.000 0.311 114 F C -0.448 175.512 175.800 0.267 0.000 1.116 114 F CA -0.872 57.259 58.000 0.218 0.000 0.957 114 F CB 2.060 41.141 39.000 0.135 0.000 1.250 114 F HN 0.849 nan 8.300 nan 0.000 0.444 115 A N 2.665 125.197 122.820 -0.480 0.000 2.566 115 A HA 0.737 5.057 4.320 -0.000 0.000 0.297 115 A C -1.185 176.055 177.584 -0.573 0.000 1.059 115 A CA -0.214 51.559 52.037 -0.439 0.000 0.691 115 A CB 1.358 20.358 19.000 0.000 0.000 1.282 115 A HN 1.041 nan 8.150 nan 0.000 0.401 116 T N -1.464 112.782 114.554 -0.513 0.000 2.916 116 T HA 0.633 4.983 4.350 -0.000 0.000 0.292 116 T C -0.199 174.228 174.700 -0.454 0.000 1.055 116 T CA 0.216 62.029 62.100 -0.477 0.000 1.009 116 T CB 1.612 70.202 68.868 -0.464 0.000 1.118 116 T HN 1.320 nan 8.240 nan 0.000 0.497 117 D N 0.068 120.091 120.400 -0.628 0.000 2.708 117 D HA -0.150 4.490 4.640 -0.000 0.000 0.236 117 D C -0.359 175.878 176.300 -0.104 0.000 1.146 117 D CA 0.366 54.088 54.000 -0.464 0.000 0.662 117 D CB -1.319 39.189 40.800 -0.487 0.000 1.059 117 D HN 0.562 nan 8.370 nan 0.000 0.428 118 V N 1.778 121.629 119.914 -0.106 0.000 2.488 118 V HA 0.152 4.271 4.120 -0.000 0.000 0.277 118 V C 1.088 177.232 176.094 0.084 0.000 1.046 118 V CA 0.226 62.458 62.300 -0.113 0.000 0.986 118 V CB 0.825 32.583 31.823 -0.108 0.000 0.989 118 V HN 0.300 nan 8.190 nan 0.000 0.475 119 Y N 3.568 123.910 120.300 0.070 0.000 2.612 119 Y HA 0.710 5.260 4.550 -0.000 0.000 0.250 119 Y C -0.017 175.905 175.900 0.037 0.000 1.175 119 Y CA -0.805 57.353 58.100 0.096 0.000 1.205 119 Y CB 0.068 38.526 38.460 -0.004 0.000 1.201 119 Y HN 0.324 nan 8.280 nan 0.000 0.532 120 I N 1.090 121.651 120.570 -0.016 0.000 2.692 120 I HA 0.515 4.685 4.170 -0.000 0.000 0.293 120 I C -1.593 174.569 176.117 0.074 0.000 1.200 120 I CA -1.297 60.023 61.300 0.034 0.000 1.036 120 I CB 2.884 40.852 38.000 -0.054 0.000 1.258 120 I HN -0.111 nan 8.210 nan 0.000 0.421 121 V N 6.220 126.223 119.914 0.149 0.000 2.888 121 V HA 0.716 4.836 4.120 -0.000 0.000 0.309 121 V C -1.545 174.556 176.094 0.012 0.000 1.114 121 V CA 0.077 62.400 62.300 0.038 0.000 0.940 121 V CB 2.312 34.127 31.823 -0.012 0.000 1.021 121 V HN 0.951 nan 8.190 nan 0.000 0.426 122 E N 4.567 124.729 120.200 -0.062 0.000 2.388 122 E HA 0.380 4.730 4.350 -0.000 0.000 0.281 122 E C -2.074 174.461 176.600 -0.109 0.000 1.046 122 E CA -0.878 55.496 56.400 -0.044 0.000 0.825 122 E CB 1.339 31.052 29.700 0.022 0.000 1.243 122 E HN 0.530 nan 8.360 nan 0.000 0.438 123 Y N 0.819 121.133 120.300 0.023 0.000 2.304 123 Y HA 0.227 4.777 4.550 -0.000 0.000 0.327 123 Y C 0.312 176.226 175.900 0.022 0.000 1.209 123 Y CA -0.150 57.963 58.100 0.022 0.000 1.299 123 Y CB 1.580 40.047 38.460 0.013 0.000 1.249 123 Y HN 0.383 nan 8.280 nan 0.000 0.519 124 Q N 2.566 122.500 119.800 0.225 0.000 2.558 124 Q HA 0.404 4.744 4.340 -0.000 0.000 0.252 124 Q C 0.300 176.366 176.000 0.109 0.000 1.015 124 Q CA -0.110 55.772 55.803 0.131 0.000 0.720 124 Q CB 1.580 30.371 28.738 0.088 0.000 1.215 124 Q HN 1.005 nan 8.270 nan 0.000 0.500 125 G N 2.438 111.282 108.800 0.074 0.000 2.509 125 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.256 125 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.256 125 G C 0.027 174.918 174.900 -0.016 0.000 1.152 125 G CA 0.008 45.123 45.100 0.025 0.000 0.951 125 G HN 0.573 nan 8.290 nan 0.000 0.559 126 D N 1.602 121.995 120.400 -0.011 0.000 2.319 126 D HA 0.370 5.010 4.640 -0.000 0.000 0.230 126 D C 0.580 176.925 176.300 0.075 0.000 1.094 126 D CA 0.555 54.525 54.000 -0.050 0.000 0.856 126 D CB 0.371 41.137 40.800 -0.057 0.000 0.915 126 D HN 0.266 nan 8.370 nan 0.000 0.517 127 E N 0.754 121.072 120.200 0.197 0.000 2.121 127 E HA 0.189 4.538 4.350 -0.000 0.000 0.255 127 E C -1.026 175.772 176.600 0.331 0.000 0.906 127 E CA -0.905 55.646 56.400 0.251 0.000 0.745 127 E CB 0.385 30.172 29.700 0.144 0.000 1.155 127 E HN -0.011 nan 8.360 nan 0.000 0.424 128 L N 4.844 126.252 121.223 0.308 0.000 2.615 128 L HA 0.129 4.469 4.340 -0.000 0.000 0.271 128 L C -1.073 175.843 176.870 0.077 0.000 1.183 128 L CA 0.414 55.201 54.840 -0.089 0.000 0.933 128 L CB 0.272 42.158 42.059 -0.289 0.000 1.199 128 L HN 0.264 nan 8.230 nan 0.000 0.487 129 V N 5.934 125.851 119.914 0.005 0.000 2.487 129 V HA 0.840 4.960 4.120 -0.000 0.000 0.298 129 V C 0.167 176.269 176.094 0.013 0.000 1.028 129 V CA -0.158 62.166 62.300 0.039 0.000 0.860 129 V CB 1.228 33.061 31.823 0.015 0.000 0.991 129 V HN 1.023 nan 8.190 nan 0.000 0.427 130 A N 3.483 126.324 122.820 0.034 0.000 2.374 130 A HA 0.930 5.250 4.320 -0.000 0.000 0.317 130 A C -0.287 177.227 177.584 -0.117 0.000 1.094 130 A CA -0.577 51.453 52.037 -0.012 0.000 0.765 130 A CB 1.824 20.882 19.000 0.096 0.000 1.268 130 A HN 0.683 nan 8.150 nan 0.000 0.438 131 T N 1.872 116.300 114.554 -0.210 0.000 2.841 131 T HA 0.638 4.988 4.350 -0.000 0.000 0.285 131 T C -0.043 174.259 174.700 -0.663 0.000 0.991 131 T CA -0.591 61.300 62.100 -0.347 0.000 0.966 131 T CB 1.059 69.730 68.868 -0.329 0.000 0.962 131 T HN 0.926 nan 8.240 nan 0.000 0.438 132 R N 1.071 121.261 120.500 -0.516 0.000 3.003 132 R HA 0.885 5.224 4.340 -0.000 0.000 0.251 132 R C 0.129 176.358 176.300 -0.119 0.000 1.265 132 R CA -1.150 54.675 56.100 -0.458 0.000 1.026 132 R CB 0.436 30.600 30.300 -0.225 0.000 1.307 132 R HN 0.609 nan 8.270 nan 0.000 0.475 133 G N -1.175 107.701 108.800 0.127 0.000 2.557 133 G HA2 0.565 4.525 3.960 -0.000 0.000 0.292 133 G HA3 0.565 4.525 3.960 -0.000 0.000 0.292 133 G C -0.745 174.175 174.900 0.033 0.000 1.237 133 G CA -0.412 44.790 45.100 0.171 0.000 0.978 133 G HN 0.705 nan 8.290 nan 0.000 0.498 134 G N -2.950 105.876 108.800 0.044 0.000 2.684 134 G HA2 0.474 4.434 3.960 -0.000 0.000 0.290 134 G HA3 0.474 4.434 3.960 -0.000 0.000 0.290 134 G C -0.887 174.043 174.900 0.050 0.000 1.425 134 G CA -0.817 44.263 45.100 -0.033 0.000 0.822 134 G HN 0.711 nan 8.290 nan 0.000 0.482 135 Y N -0.149 120.156 120.300 0.009 0.000 2.958 135 Y HA -0.278 4.272 4.550 -0.000 0.000 0.212 135 Y C 1.244 177.150 175.900 0.010 0.000 1.168 135 Y CA 1.103 59.208 58.100 0.008 0.000 0.896 135 Y CB -0.993 37.471 38.460 0.008 0.000 1.183 135 Y HN 0.876 nan 8.280 nan 0.000 0.476 136 N N 0.707 119.452 118.700 0.075 0.000 2.708 136 N HA -0.251 4.489 4.740 -0.000 0.000 0.255 136 N C -0.086 175.457 175.510 0.054 0.000 1.046 136 N CA 1.360 54.443 53.050 0.055 0.000 0.715 136 N CB -0.366 38.154 38.487 0.055 0.000 0.895 136 N HN 0.513 nan 8.380 nan 0.000 0.545 137 Q N -1.904 117.929 119.800 0.054 0.000 2.408 137 Q HA -0.284 4.056 4.340 -0.000 0.000 0.290 137 Q C 0.235 176.273 176.000 0.063 0.000 1.221 137 Q CA 1.306 57.140 55.803 0.051 0.000 0.895 137 Q CB -1.132 27.604 28.738 -0.003 0.000 1.241 137 Q HN 0.734 nan 8.270 nan 0.000 0.494 138 K N -0.162 120.298 120.400 0.100 0.000 2.404 138 K HA 0.162 4.482 4.320 -0.000 0.000 0.194 138 K C 1.081 177.738 176.600 0.095 0.000 1.023 138 K CA 0.908 57.249 56.287 0.091 0.000 1.094 138 K CB 0.712 33.269 32.500 0.095 0.000 0.841 138 K HN 0.357 nan 8.250 nan 0.000 0.523 139 V N -2.122 117.864 119.914 0.121 0.000 3.242 139 V HA 0.461 4.581 4.120 -0.000 0.000 0.298 139 V C -1.585 174.581 176.094 0.121 0.000 1.352 139 V CA -1.434 60.935 62.300 0.115 0.000 1.052 139 V CB 1.946 33.859 31.823 0.151 0.000 1.101 139 V HN -0.130 nan 8.190 nan 0.000 0.446 140 N N 0.582 119.342 118.700 0.100 0.000 2.456 140 N HA 0.781 5.521 4.740 -0.000 0.000 0.296 140 N C -0.882 174.646 175.510 0.030 0.000 1.102 140 N CA -0.361 52.741 53.050 0.087 0.000 0.924 140 N CB 1.953 40.489 38.487 0.082 0.000 1.186 140 N HN 0.744 nan 8.380 nan 0.000 0.492 141 V N 0.891 120.791 119.914 -0.023 0.000 2.448 141 V HA 0.340 4.460 4.120 -0.000 0.000 0.295 141 V C 0.066 176.099 176.094 -0.101 0.000 1.025 141 V CA -0.764 61.505 62.300 -0.052 0.000 0.859 141 V CB 1.632 33.416 31.823 -0.066 0.000 0.988 141 V HN 0.571 nan 8.190 nan 0.000 0.431 142 E N 3.385 123.532 120.200 -0.088 0.000 2.158 142 E HA 0.700 5.050 4.350 -0.000 0.000 0.271 142 E C -1.157 175.372 176.600 -0.118 0.000 0.911 142 E CA -0.463 55.877 56.400 -0.100 0.000 0.767 142 E CB 2.086 31.747 29.700 -0.064 0.000 1.120 142 E HN 0.672 nan 8.360 nan 0.000 0.405 143 V N 1.006 120.822 119.914 -0.164 0.000 3.078 143 V HA 0.712 4.832 4.120 -0.000 0.000 0.311 143 V C -1.103 174.796 176.094 -0.325 0.000 1.138 143 V CA -0.849 61.293 62.300 -0.264 0.000 1.007 143 V CB 2.016 33.620 31.823 -0.365 0.000 1.045 143 V HN 0.778 nan 8.190 nan 0.000 0.432 144 D N 0.955 121.088 120.400 -0.445 0.000 2.732 144 D HA 0.635 5.275 4.640 -0.000 0.000 0.292 144 D C -1.094 174.822 176.300 -0.641 0.000 1.135 144 D CA -0.800 52.983 54.000 -0.361 0.000 1.071 144 D CB 1.572 42.333 40.800 -0.065 0.000 1.457 144 D HN 0.449 nan 8.370 nan 0.000 0.547 145 F N -0.399 119.552 119.950 0.001 0.000 2.646 145 F HA 0.324 4.850 4.527 -0.000 0.000 0.336 145 F C -2.250 173.569 175.800 0.032 0.000 1.437 145 F CA -1.552 56.459 58.000 0.018 0.000 1.142 145 F CB 1.359 40.371 39.000 0.020 0.000 1.530 145 F HN -0.072 nan 8.300 nan 0.000 0.591 146 P HA 0.150 nan 4.420 nan 0.000 0.258 146 P C 0.864 178.229 177.300 0.108 0.000 1.187 146 P CA 1.159 64.317 63.100 0.097 0.000 0.767 146 P CB 0.947 32.677 31.700 0.051 0.000 0.770 147 G N 2.457 111.321 108.800 0.107 0.000 2.192 147 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.193 147 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.193 147 G C -0.023 174.938 174.900 0.101 0.000 0.999 147 G CA -0.470 44.682 45.100 0.088 0.000 0.659 147 G HN 0.488 nan 8.290 nan 0.000 0.503 148 K N 1.557 122.033 120.400 0.126 0.000 2.334 148 K HA 0.598 4.918 4.320 -0.000 0.000 0.265 148 K C 1.205 177.863 176.600 0.096 0.000 1.039 148 K CA -0.073 56.293 56.287 0.133 0.000 0.920 148 K CB 1.351 33.959 32.500 0.179 0.000 1.160 148 K HN 0.079 nan 8.250 nan 0.000 0.451 149 S N 1.105 116.860 115.700 0.092 0.000 2.374 149 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 149 S C 0.664 175.280 174.600 0.026 0.000 1.037 149 S CA 1.359 59.596 58.200 0.062 0.000 1.024 149 S CB 0.164 63.404 63.200 0.067 0.000 0.861 149 S HN 0.554 nan 8.310 nan 0.000 0.456 150 T N 1.508 116.071 114.554 0.014 0.000 2.881 150 T HA 0.592 4.942 4.350 -0.000 0.000 0.290 150 T C -0.953 173.673 174.700 -0.124 0.000 1.000 150 T CA -0.466 61.570 62.100 -0.108 0.000 0.978 150 T CB 2.045 70.773 68.868 -0.233 0.000 0.997 150 T HN -0.121 nan 8.240 nan 0.000 0.443 151 V N 3.392 123.180 119.914 -0.209 0.000 2.604 151 V HA 0.583 4.703 4.120 -0.000 0.000 0.305 151 V C -0.385 175.565 176.094 -0.241 0.000 1.043 151 V CA -0.810 61.315 62.300 -0.293 0.000 0.888 151 V CB 2.124 33.550 31.823 -0.662 0.000 0.995 151 V HN 0.677 nan 8.190 nan 0.000 0.429 152 V N 6.033 125.896 119.914 -0.085 0.000 2.384 152 V HA 0.502 4.622 4.120 -0.000 0.000 0.287 152 V C -0.329 175.783 176.094 0.030 0.000 1.020 152 V CA -0.363 61.948 62.300 0.019 0.000 0.850 152 V CB 1.521 33.464 31.823 0.199 0.000 0.987 152 V HN 0.613 nan 8.190 nan 0.000 0.436 153 L N 4.662 125.847 121.223 -0.064 0.000 2.341 153 L HA 0.552 4.892 4.340 -0.000 0.000 0.278 153 L C 0.412 177.237 176.870 -0.075 0.000 1.005 153 L CA -0.496 54.279 54.840 -0.109 0.000 0.818 153 L CB 2.466 44.428 42.059 -0.162 0.000 1.259 153 L HN 0.737 nan 8.230 nan 0.000 0.418 154 T N 1.080 115.578 114.554 -0.093 0.000 2.817 154 T HA 0.490 4.840 4.350 -0.000 0.000 0.293 154 T C -0.140 174.526 174.700 -0.057 0.000 0.964 154 T CA -0.645 61.436 62.100 -0.031 0.000 1.085 154 T CB 0.799 69.723 68.868 0.093 0.000 0.921 154 T HN 0.174 nan 8.240 nan 0.000 0.502 155 I N 3.042 123.604 120.570 -0.014 0.000 2.359 155 I HA 0.375 4.545 4.170 -0.000 0.000 0.294 155 I C 0.908 177.094 176.117 0.115 0.000 0.987 155 I CA -1.060 60.236 61.300 -0.006 0.000 1.225 155 I CB 1.242 39.159 38.000 -0.137 0.000 1.366 155 I HN 0.817 nan 8.210 nan 0.000 0.466 156 R N 7.014 127.625 120.500 0.185 0.000 2.585 156 R HA 0.109 4.449 4.340 -0.000 0.000 0.275 156 R C -2.245 174.166 176.300 0.186 0.000 1.018 156 R CA -0.773 55.447 56.100 0.201 0.000 1.072 156 R CB 0.314 30.741 30.300 0.212 0.000 0.953 156 R HN 0.313 nan 8.270 nan 0.000 0.419 157 P HA 0.020 nan 4.420 nan 0.000 0.272 157 P C -0.737 176.612 177.300 0.082 0.000 1.230 157 P CA 0.003 63.158 63.100 0.090 0.000 0.788 157 P CB 0.796 32.520 31.700 0.039 0.000 0.949 158 S N -1.673 114.069 115.700 0.069 0.000 3.550 158 S HA -0.129 4.341 4.470 -0.000 0.000 0.372 158 S C 0.633 175.244 174.600 0.019 0.000 0.966 158 S CA 0.665 58.888 58.200 0.038 0.000 1.229 158 S CB -2.468 60.736 63.200 0.007 0.000 0.917 158 S HN 0.358 nan 8.310 nan 0.000 0.496 159 V N -1.690 118.253 119.914 0.048 0.000 3.103 159 V HA 0.367 4.487 4.120 -0.000 0.000 0.229 159 V C 0.326 176.277 176.094 -0.239 0.000 1.304 159 V CA 0.613 62.846 62.300 -0.112 0.000 1.298 159 V CB 0.182 31.944 31.823 -0.101 0.000 1.093 159 V HN 0.559 nan 8.190 nan 0.000 0.489 160 F N 1.818 121.778 119.950 0.016 0.000 2.385 160 F HA 0.633 5.160 4.527 -0.000 0.000 0.336 160 F C 0.606 176.408 175.800 0.005 0.000 1.100 160 F CA -0.602 57.405 58.000 0.011 0.000 1.116 160 F CB 0.555 39.560 39.000 0.008 0.000 1.166 160 F HN -0.039 nan 8.300 nan 0.000 0.511 161 K N 3.885 124.365 120.400 0.133 0.000 2.172 161 K HA 0.577 4.896 4.320 -0.000 0.000 0.276 161 K C -2.824 173.824 176.600 0.080 0.000 1.013 161 K CA -1.896 54.435 56.287 0.073 0.000 0.913 161 K CB -0.288 32.233 32.500 0.035 0.000 1.055 161 K HN 0.457 nan 8.250 nan 0.000 0.461 162 P HA 0.329 nan 4.420 nan 0.000 0.276 162 P C -0.739 176.580 177.300 0.033 0.000 1.244 162 P CA -0.701 62.425 63.100 0.042 0.000 0.801 162 P CB 0.513 32.232 31.700 0.030 0.000 1.006 163 L N 0.027 121.266 121.223 0.027 0.000 2.395 163 L HA 0.318 4.658 4.340 -0.000 0.000 0.269 163 L C 1.344 178.224 176.870 0.017 0.000 1.133 163 L CA -0.405 54.448 54.840 0.022 0.000 0.812 163 L CB -1.182 40.888 42.059 0.019 0.000 1.125 163 L HN 0.553 nan 8.230 nan 0.000 0.452 164 E N 0.958 121.166 120.200 0.014 0.000 2.376 164 E HA 0.494 4.843 4.350 -0.000 0.000 0.266 164 E C 0.636 177.242 176.600 0.011 0.000 1.009 164 E CA 0.210 56.617 56.400 0.011 0.000 0.902 164 E CB 0.286 29.992 29.700 0.010 0.000 0.972 164 E HN 1.103 nan 8.360 nan 0.000 0.439 165 G N -0.406 108.400 108.800 0.010 0.000 2.462 165 G HA2 0.506 4.466 3.960 -0.000 0.000 0.685 165 G HA3 0.506 4.466 3.960 -0.000 0.000 0.685 165 G C 0.080 174.986 174.900 0.010 0.000 1.295 165 G CA -0.204 44.901 45.100 0.009 0.000 0.941 165 G HN 1.837 nan 8.290 nan 0.000 0.554 166 A N -0.880 121.946 122.820 0.009 0.000 2.269 166 A HA 1.109 5.429 4.320 -0.000 0.000 0.327 166 A C 0.860 178.449 177.584 0.008 0.000 1.112 166 A CA 0.685 52.728 52.037 0.009 0.000 0.865 166 A CB 1.510 nan 19.000 nan 0.000 1.227 166 A HN 2.620 nan 8.150 nan 0.000 0.498 167 G N -1.480 107.325 108.800 0.008 0.000 2.753 167 G HA2 0.551 4.511 3.960 -0.000 0.000 0.303 167 G HA3 0.551 4.511 3.960 -0.000 0.000 0.303 167 G C -0.662 174.242 174.900 0.007 0.000 1.242 167 G CA 0.345 45.449 45.100 0.007 0.000 0.810 167 G HN 1.635 nan 8.290 nan 0.000 0.515 168 S N 0.775 116.479 115.700 0.006 0.000 2.607 168 S HA 0.379 4.849 4.470 -0.000 0.000 0.196 168 S C -2.663 171.941 174.600 0.006 0.000 0.911 168 S CA -0.671 57.533 58.200 0.006 0.000 1.133 168 S CB 0.866 64.069 63.200 0.005 0.000 1.612 168 S HN 0.638 nan 8.310 nan 0.000 0.437 169 P HA 0.045 nan 4.420 nan 0.000 0.267 169 P C -0.040 177.264 177.300 0.007 0.000 1.195 169 P CA -0.032 63.071 63.100 0.004 0.000 0.773 169 P CB 0.479 32.181 31.700 0.003 0.000 0.837 170 V N 2.734 122.653 119.914 0.008 0.000 2.479 170 V HA 0.003 4.123 4.120 -0.000 0.000 0.281 170 V C 0.886 176.987 176.094 0.012 0.000 1.031 170 V CA -0.206 62.101 62.300 0.011 0.000 1.038 170 V CB 0.589 32.421 31.823 0.016 0.000 0.981 170 V HN 0.239 nan 8.190 nan 0.000 0.478 171 V N 5.670 125.590 119.914 0.011 0.000 2.498 171 V HA 0.461 4.581 4.120 -0.000 0.000 0.279 171 V C 0.418 176.521 176.094 0.015 0.000 1.048 171 V CA 0.077 62.385 62.300 0.012 0.000 0.967 171 V CB 1.500 33.329 31.823 0.010 0.000 0.988 171 V HN 1.070 nan 8.190 nan 0.000 0.473 172 S N 4.444 120.155 115.700 0.018 0.000 2.667 172 S HA 0.611 5.081 4.470 -0.000 0.000 0.292 172 S C -0.888 173.724 174.600 0.019 0.000 1.126 172 S CA -1.101 57.112 58.200 0.022 0.000 0.881 172 S CB 1.805 65.027 63.200 0.036 0.000 1.132 172 S HN 0.709 nan 8.310 nan 0.000 0.492 173 N N 0.597 119.307 118.700 0.016 0.000 2.284 173 N HA 0.643 5.383 4.740 -0.000 0.000 0.300 173 N C -1.051 174.466 175.510 0.012 0.000 1.047 173 N CA -0.488 52.570 53.050 0.013 0.000 0.821 173 N CB 2.365 40.856 38.487 0.008 0.000 1.337 173 N HN 0.602 nan 8.380 nan 0.000 0.482 174 V N -1.278 118.642 119.914 0.009 0.000 3.113 174 V HA 0.583 4.703 4.120 -0.000 0.000 0.316 174 V C -0.562 175.531 176.094 -0.002 0.000 1.125 174 V CA -0.896 61.407 62.300 0.005 0.000 1.026 174 V CB 2.232 34.060 31.823 0.009 0.000 1.080 174 V HN 0.395 nan 8.190 nan 0.000 0.444 175 D N 1.635 122.032 120.400 -0.006 0.000 2.210 175 D HA 0.659 5.299 4.640 -0.000 0.000 0.249 175 D C 0.413 176.702 176.300 -0.018 0.000 1.062 175 D CA 0.390 54.384 54.000 -0.010 0.000 0.891 175 D CB 1.843 42.639 40.800 -0.008 0.000 1.186 175 D HN 1.113 nan 8.370 nan 0.000 0.432 176 A N 3.132 125.936 122.820 -0.026 0.000 2.466 176 A HA 0.331 4.651 4.320 -0.000 0.000 0.238 176 A C -2.028 175.540 177.584 -0.027 0.000 1.074 176 A CA -0.764 51.249 52.037 -0.040 0.000 0.774 176 A CB -0.480 18.490 19.000 -0.050 0.000 1.015 176 A HN 0.366 nan 8.150 nan 0.000 0.498 177 P HA -0.013 nan 4.420 nan 0.000 0.268 177 P C -0.238 177.051 177.300 -0.019 0.000 1.189 177 P CA 0.425 63.513 63.100 -0.020 0.000 0.771 177 P CB 0.283 31.971 31.700 -0.020 0.000 0.822 178 S N 0.987 116.678 115.700 -0.015 0.000 2.443 178 S HA 0.309 4.779 4.470 -0.000 0.000 0.284 178 S C 0.032 174.623 174.600 -0.016 0.000 1.206 178 S CA -0.382 57.810 58.200 -0.014 0.000 1.074 178 S CB -0.696 62.497 63.200 -0.011 0.000 0.963 178 S HN 0.299 nan 8.310 nan 0.000 0.501 179 V N 0.983 120.886 119.914 -0.019 0.000 2.709 179 V HA 0.917 5.036 4.120 -0.000 0.000 0.308 179 V C -0.252 175.829 176.094 -0.022 0.000 1.062 179 V CA -1.048 61.240 62.300 -0.021 0.000 0.901 179 V CB 1.130 32.937 31.823 -0.026 0.000 1.003 179 V HN 0.656 nan 8.190 nan 0.000 0.425 180 Q N 1.979 121.767 119.800 -0.021 0.000 2.771 180 Q HA 0.620 4.960 4.340 -0.000 0.000 0.239 180 Q C 0.480 176.464 176.000 -0.026 0.000 1.231 180 Q CA 0.309 56.099 55.803 -0.021 0.000 1.056 180 Q CB 0.520 29.249 28.738 -0.016 0.000 1.284 180 Q HN 1.629 nan 8.270 nan 0.000 0.558 181 S N 0.729 116.409 115.700 -0.034 0.000 2.554 181 S HA 0.036 4.505 4.470 -0.000 0.000 0.290 181 S C 0.685 175.262 174.600 -0.039 0.000 1.309 181 S CA 0.233 58.407 58.200 -0.044 0.000 1.047 181 S CB 0.413 63.575 63.200 -0.063 0.000 0.828 181 S HN 0.768 nan 8.310 nan 0.000 0.509 182 R N 1.632 122.109 120.500 -0.039 0.000 2.426 182 R HA 0.205 4.545 4.340 -0.000 0.000 0.263 182 R C -0.077 176.201 176.300 -0.037 0.000 0.961 182 R CA 0.075 56.156 56.100 -0.031 0.000 1.086 182 R CB 0.168 30.453 30.300 -0.023 0.000 1.186 182 R HN 0.698 nan 8.270 nan 0.000 0.537 183 S N -0.727 114.942 115.700 -0.051 0.000 2.579 183 S HA 0.416 4.886 4.470 -0.000 0.000 0.272 183 S C -1.363 173.199 174.600 -0.063 0.000 1.141 183 S CA -1.035 57.133 58.200 -0.054 0.000 0.843 183 S CB 2.464 65.630 63.200 -0.058 0.000 1.122 183 S HN -0.024 nan 8.310 nan 0.000 0.468 184 Q N 1.523 121.288 119.800 -0.059 0.000 2.290 184 Q HA 0.490 4.830 4.340 -0.000 0.000 0.269 184 Q C -1.501 174.456 176.000 -0.072 0.000 1.016 184 Q CA -0.305 55.461 55.803 -0.061 0.000 0.754 184 Q CB 1.125 29.836 28.738 -0.045 0.000 1.247 184 Q HN 0.727 nan 8.270 nan 0.000 0.451 185 N N 3.437 122.085 118.700 -0.087 0.000 2.454 185 N HA 0.126 4.866 4.740 -0.000 0.000 0.254 185 N C -0.188 175.251 175.510 -0.118 0.000 1.228 185 N CA 0.127 53.108 53.050 -0.115 0.000 0.900 185 N CB 0.669 39.077 38.487 -0.133 0.000 1.089 185 N HN 0.516 nan 8.380 nan 0.000 0.449 186 K N 0.671 120.982 120.400 -0.148 0.000 2.750 186 K HA 0.366 4.686 4.320 -0.000 0.000 0.272 186 K C -0.395 176.088 176.600 -0.196 0.000 0.975 186 K CA -0.351 55.859 56.287 -0.128 0.000 1.410 186 K CB -0.036 32.411 32.500 -0.088 0.000 3.286 186 K HN 0.384 nan 8.250 nan 0.000 1.039 187 D N 0.740 121.054 120.400 -0.143 0.000 2.255 187 D HA 0.176 4.816 4.640 -0.000 0.000 0.249 187 D C -0.334 175.861 176.300 -0.174 0.000 1.078 187 D CA 0.014 53.937 54.000 -0.128 0.000 0.896 187 D CB 0.352 41.136 40.800 -0.027 0.000 1.194 187 D HN 0.149 nan 8.370 nan 0.000 0.429 188 Y N 0.344 120.653 120.300 0.015 0.000 2.425 188 Y HA 0.267 4.817 4.550 -0.000 0.000 0.331 188 Y C 0.556 176.463 175.900 0.011 0.000 1.157 188 Y CA -0.107 58.001 58.100 0.014 0.000 1.372 188 Y CB 0.857 39.329 38.460 0.019 0.000 1.253 188 Y HN -0.044 nan 8.280 nan 0.000 0.536 189 V N 3.102 123.125 119.914 0.181 0.000 2.841 189 V HA 0.290 4.410 4.120 -0.000 0.000 0.310 189 V C -0.905 175.235 176.094 0.077 0.000 1.090 189 V CA -1.063 61.295 62.300 0.097 0.000 0.930 189 V CB 2.105 33.963 31.823 0.059 0.000 1.014 189 V HN 0.652 nan 8.190 nan 0.000 0.425 190 E N 2.051 122.282 120.200 0.053 0.000 2.183 190 E HA 0.760 5.110 4.350 -0.000 0.000 0.271 190 E C -1.253 175.364 176.600 0.028 0.000 0.919 190 E CA -0.203 56.218 56.400 0.035 0.000 0.781 190 E CB 2.026 31.743 29.700 0.027 0.000 1.140 190 E HN 0.442 nan 8.360 nan 0.000 0.402 197 I N -1.918 118.662 120.570 0.016 0.000 4.908 197 I HA -0.249 3.921 4.170 -0.000 0.000 0.038 197 I C -0.343 175.785 176.117 0.017 0.000 0.635 197 I CA 1.831 63.141 61.300 0.017 0.000 0.204 197 I CB -1.391 36.621 38.000 0.019 0.000 0.319 197 I HN 0.628 nan 8.210 nan 0.000 0.151 198 D N 0.935 121.346 120.400 0.019 0.000 2.374 198 D HA 0.641 5.281 4.640 -0.000 0.000 0.239 198 D C -0.629 175.684 176.300 0.021 0.000 0.991 198 D CA -0.183 53.829 54.000 0.020 0.000 0.960 198 D CB 2.472 43.285 40.800 0.022 0.000 1.284 198 D HN 0.672 nan 8.370 nan 0.000 0.512 199 I N 0.428 121.011 120.570 0.022 0.000 2.304 199 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 199 I C 1.113 177.247 176.117 0.029 0.000 1.018 199 I CA -0.386 60.927 61.300 0.022 0.000 1.260 199 I CB 1.055 39.066 38.000 0.017 0.000 1.390 199 I HN 0.278 nan 8.210 nan 0.000 0.475 200 T N 1.549 116.122 114.554 0.032 0.000 3.745 200 T HA 0.030 4.380 4.350 -0.000 0.000 0.253 200 T C 0.448 175.180 174.700 0.054 0.000 1.088 200 T CA -0.181 61.947 62.100 0.045 0.000 0.969 200 T CB -1.614 67.285 68.868 0.052 0.000 1.075 200 T HN 0.688 nan 8.240 nan 0.000 0.608 201 T N 1.433 116.013 114.554 0.044 0.000 2.832 201 T HA 0.630 4.980 4.350 -0.000 0.000 0.313 201 T C -0.387 174.343 174.700 0.049 0.000 1.035 201 T CA -0.629 61.499 62.100 0.047 0.000 0.950 201 T CB 0.777 69.663 68.868 0.031 0.000 0.984 201 T HN 0.306 nan 8.240 nan 0.000 0.486 202 V N 2.219 122.173 119.914 0.066 0.000 3.047 202 V HA 0.081 4.200 4.120 -0.000 0.000 0.266 202 V C -0.341 175.818 176.094 0.109 0.000 1.900 202 V CA -0.777 61.569 62.300 0.078 0.000 0.937 202 V CB 2.264 34.133 31.823 0.077 0.000 1.366 202 V HN 0.637 nan 8.190 nan 0.000 0.442 203 D N 0.279 120.758 120.400 0.132 0.000 2.269 203 D HA 0.258 4.898 4.640 -0.000 0.000 0.220 203 D C -0.086 176.365 176.300 0.253 0.000 0.962 203 D CA 1.250 55.348 54.000 0.164 0.000 0.884 203 D CB 0.461 41.353 40.800 0.154 0.000 1.023 203 D HN 0.385 nan 8.370 nan 0.000 0.484 204 F N 0.810 120.796 119.950 0.061 0.000 2.539 204 F HA 0.515 5.042 4.527 -0.000 0.000 0.318 204 F C -1.529 174.300 175.800 0.047 0.000 1.135 204 F CA -0.909 57.124 58.000 0.056 0.000 0.915 204 F CB 1.179 40.202 39.000 0.038 0.000 1.176 204 F HN -0.305 nan 8.300 nan 0.000 0.440 205 I N 6.737 127.383 120.570 0.127 0.000 2.533 205 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 205 I C -0.951 174.962 176.117 -0.340 0.000 1.056 205 I CA -0.786 60.426 61.300 -0.145 0.000 1.057 205 I CB 2.521 40.547 38.000 0.043 0.000 1.240 205 I HN 0.630 nan 8.210 nan 0.000 0.423 206 M N 4.715 124.091 119.600 -0.372 0.000 2.205 206 M HA 0.328 4.808 4.480 -0.000 0.000 0.344 206 M C -0.416 175.712 176.300 -0.286 0.000 1.085 206 M CA -0.126 54.986 55.300 -0.313 0.000 1.001 206 M CB 1.799 34.264 32.600 -0.224 0.000 1.626 206 M HN 0.428 nan 8.290 nan 0.000 0.442 207 S N 5.153 120.627 115.700 -0.376 0.000 2.659 207 S HA 0.644 5.114 4.470 -0.000 0.000 0.312 207 S C -0.660 173.789 174.600 -0.252 0.000 1.114 207 S CA -0.902 57.116 58.200 -0.303 0.000 1.063 207 S CB 0.481 63.420 63.200 -0.435 0.000 0.996 207 S HN 0.640 nan 8.310 nan 0.000 0.478 208 I N 2.765 123.197 120.570 -0.229 0.000 2.440 208 I HA 0.902 5.072 4.170 -0.000 0.000 0.294 208 I C 0.592 176.577 176.117 -0.220 0.000 0.995 208 I CA -0.572 60.537 61.300 -0.319 0.000 1.306 208 I CB 1.050 38.801 38.000 -0.416 0.000 1.407 208 I HN 0.613 nan 8.210 nan 0.000 0.501 209 G N 4.221 112.876 108.800 -0.242 0.000 3.209 209 G HA2 0.336 4.296 3.960 -0.000 0.000 0.236 209 G HA3 0.336 4.296 3.960 -0.000 0.000 0.236 209 G C 0.306 175.127 174.900 -0.132 0.000 1.329 209 G CA -0.832 44.156 45.100 -0.187 0.000 1.015 209 G HN 0.764 nan 8.290 nan 0.000 0.571 210 R N -0.689 119.749 120.500 -0.104 0.000 2.091 210 R HA -0.024 4.315 4.340 -0.000 0.000 0.238 210 R C 2.521 178.821 176.300 -0.000 0.000 1.136 210 R CA 2.389 58.466 56.100 -0.038 0.000 0.959 210 R CB -1.021 29.248 30.300 -0.052 0.000 0.856 210 R HN 0.661 nan 8.270 nan 0.000 0.437 211 G N 1.636 110.402 108.800 -0.057 0.000 3.004 211 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.228 211 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.228 211 G C 1.320 176.202 174.900 -0.031 0.000 1.089 211 G CA 1.883 46.941 45.100 -0.071 0.000 0.735 211 G HN 0.648 nan 8.290 nan 0.000 0.662 212 I N -2.497 118.057 120.570 -0.027 0.000 2.876 212 I HA 0.416 4.586 4.170 -0.000 0.000 0.264 212 I C 1.946 178.319 176.117 0.427 0.000 1.204 212 I CA 1.095 62.476 61.300 0.135 0.000 1.485 212 I CB -0.003 37.981 38.000 -0.026 0.000 1.103 212 I HN 0.490 nan 8.210 nan 0.000 0.446 213 G N 1.265 110.243 108.800 0.297 0.000 4.731 213 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.266 213 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.266 213 G C -0.249 174.784 174.900 0.222 0.000 1.635 213 G CA 0.207 45.457 45.100 0.251 0.000 1.229 213 G HN 0.526 nan 8.290 nan 0.000 0.663 214 E N -0.082 120.123 120.200 0.008 0.000 2.367 214 E HA 0.596 4.946 4.350 -0.000 0.000 0.273 214 E C 0.322 176.508 176.600 -0.690 0.000 0.903 214 E CA -0.263 55.959 56.400 -0.297 0.000 0.764 214 E CB 2.137 31.733 29.700 -0.173 0.000 1.252 214 E HN 0.417 nan 8.360 nan 0.000 0.446 215 E N 0.530 119.978 120.200 -1.254 0.000 2.273 215 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 215 E C 0.785 177.078 176.600 -0.512 0.000 1.002 215 E CA 1.514 57.164 56.400 -1.250 0.000 0.828 215 E CB 0.153 29.108 29.700 -1.242 0.000 0.747 215 E HN 0.479 nan 8.360 nan 0.000 0.491 216 T N 0.271 114.624 114.554 -0.334 0.000 3.055 216 T HA -0.017 4.333 4.350 -0.000 0.000 0.265 216 T C 1.288 175.934 174.700 -0.090 0.000 1.111 216 T CA 0.440 62.434 62.100 -0.177 0.000 1.118 216 T CB -0.055 68.730 68.868 -0.138 0.000 0.909 216 T HN 0.145 nan 8.240 nan 0.000 0.501 217 N N 0.949 119.614 118.700 -0.058 0.000 2.354 217 N HA -0.007 4.733 4.740 -0.000 0.000 0.179 217 N C 1.867 177.541 175.510 0.273 0.000 1.021 217 N CA 0.411 53.538 53.050 0.128 0.000 0.887 217 N CB -0.389 38.241 38.487 0.238 0.000 0.974 217 N HN 0.206 nan 8.380 nan 0.000 0.437 218 V N 1.278 121.286 119.914 0.156 0.000 2.282 218 V HA -0.228 3.891 4.120 -0.000 0.000 0.249 218 V C 2.291 178.490 176.094 0.175 0.000 1.057 218 V CA 1.633 64.049 62.300 0.192 0.000 1.032 218 V CB -0.512 31.365 31.823 0.091 0.000 0.645 218 V HN 0.203 nan 8.190 nan 0.000 0.447 219 E N 0.440 120.684 120.200 0.074 0.000 2.209 219 E HA -0.234 4.115 4.350 -0.000 0.000 0.196 219 E C 2.344 178.965 176.600 0.035 0.000 0.993 219 E CA 1.642 58.066 56.400 0.039 0.000 0.819 219 E CB -0.288 29.412 29.700 -0.000 0.000 0.745 219 E HN 0.877 nan 8.360 nan 0.000 0.477 220 Q N -1.535 118.283 119.800 0.030 0.000 2.354 220 Q HA -0.023 4.317 4.340 -0.000 0.000 0.203 220 Q C 1.555 177.449 176.000 -0.177 0.000 0.933 220 Q CA 0.523 56.273 55.803 -0.088 0.000 0.901 220 Q CB -0.298 28.348 28.738 -0.153 0.000 1.007 220 Q HN 0.276 nan 8.270 nan 0.000 0.495 221 F N 1.327 121.285 119.950 0.014 0.000 2.512 221 F HA 0.179 4.706 4.527 -0.000 0.000 0.296 221 F C 2.580 178.363 175.800 -0.028 0.000 1.110 221 F CA 0.555 58.547 58.000 -0.012 0.000 1.446 221 F CB 0.010 39.001 39.000 -0.014 0.000 1.092 221 F HN 0.026 nan 8.300 nan 0.000 0.554 222 R N 0.770 121.359 120.500 0.148 0.000 2.075 222 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 222 R C 1.966 178.280 176.300 0.022 0.000 1.126 222 R CA 1.736 57.877 56.100 0.069 0.000 0.963 222 R CB -0.182 30.150 30.300 0.053 0.000 0.858 222 R HN 0.243 nan 8.270 nan 0.000 0.435 223 E N 0.431 120.633 120.200 0.002 0.000 2.072 223 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 223 E C 1.998 178.575 176.600 -0.038 0.000 0.985 223 E CA 0.921 57.307 56.400 -0.023 0.000 0.801 223 E CB -0.047 29.631 29.700 -0.036 0.000 0.750 223 E HN 0.289 nan 8.360 nan 0.000 0.452 224 L N 0.402 121.590 121.223 -0.058 0.000 1.990 224 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 224 L C 2.359 179.201 176.870 -0.046 0.000 1.072 224 L CA 1.693 56.495 54.840 -0.064 0.000 0.755 224 L CB -0.435 41.570 42.059 -0.090 0.000 0.889 224 L HN 0.207 nan 8.230 nan 0.000 0.432 225 A N -0.542 122.252 122.820 -0.044 0.000 1.902 225 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 225 A C 1.815 179.350 177.584 -0.082 0.000 1.181 225 A CA 1.891 53.869 52.037 -0.098 0.000 0.623 225 A CB -0.603 18.341 19.000 -0.093 0.000 0.818 225 A HN 0.478 nan 8.150 nan 0.000 0.443 226 D N -0.384 119.990 120.400 -0.043 0.000 2.123 226 D HA -0.051 4.589 4.640 -0.000 0.000 0.196 226 D C 2.140 178.429 176.300 -0.017 0.000 0.992 226 D CA 1.935 55.919 54.000 -0.027 0.000 0.833 226 D CB -0.369 40.423 40.800 -0.014 0.000 0.954 226 D HN 0.657 nan 8.370 nan 0.000 0.455 227 E N 0.235 120.425 120.200 -0.017 0.000 2.371 227 E HA 0.248 4.598 4.350 -0.000 0.000 0.194 227 E C 1.859 178.471 176.600 0.021 0.000 1.012 227 E CA 0.941 57.341 56.400 -0.001 0.000 0.860 227 E CB -0.412 29.283 29.700 -0.008 0.000 0.811 227 E HN 0.318 nan 8.360 nan 0.000 0.502 228 A N -0.601 122.230 122.820 0.019 0.000 2.195 228 A HA 0.502 4.822 4.320 -0.000 0.000 0.210 228 A C 2.027 179.714 177.584 0.171 0.000 1.165 228 A CA 1.046 53.145 52.037 0.104 0.000 0.806 228 A CB -0.239 18.843 19.000 0.137 0.000 0.847 228 A HN 1.509 nan 8.150 nan 0.000 0.482 229 G N -1.343 107.492 108.800 0.059 0.000 2.303 229 G HA2 0.237 4.197 3.960 -0.000 0.000 0.260 229 G HA3 0.237 4.197 3.960 -0.000 0.000 0.260 229 G C 0.070 174.948 174.900 -0.036 0.000 1.106 229 G CA 0.303 45.456 45.100 0.089 0.000 0.900 229 G HN 1.538 nan 8.290 nan 0.000 0.495 230 A N -0.473 122.155 122.820 -0.321 0.000 2.354 230 A HA 0.957 5.277 4.320 -0.000 0.000 0.321 230 A C 0.244 177.626 177.584 -0.336 0.000 1.125 230 A CA -0.002 51.579 52.037 -0.760 0.000 0.799 230 A CB 1.521 19.870 19.000 -1.085 0.000 1.293 230 A HN 0.792 nan 8.150 nan 0.000 0.452 231 T N 1.864 116.264 114.554 -0.257 0.000 2.767 231 T HA 0.413 4.763 4.350 -0.000 0.000 0.284 231 T C -0.165 174.465 174.700 -0.118 0.000 0.973 231 T CA -0.212 61.819 62.100 -0.116 0.000 0.996 231 T CB 0.655 69.502 68.868 -0.036 0.000 0.927 231 T HN 0.501 nan 8.240 nan 0.000 0.456 232 L N 3.766 124.942 121.223 -0.079 0.000 2.499 232 L HA 0.338 4.678 4.340 -0.000 0.000 0.273 232 L C -0.323 176.528 176.870 -0.032 0.000 1.195 232 L CA 0.430 55.236 54.840 -0.057 0.000 0.882 232 L CB -0.460 41.590 42.059 -0.015 0.000 1.133 232 L HN 0.849 nan 8.230 nan 0.000 0.483 233 C N 2.394 121.668 119.300 -0.043 0.000 3.318 233 C HA 0.866 5.325 4.460 -0.000 0.000 0.329 233 C C -0.518 174.475 174.990 0.005 0.000 1.449 233 C CA -0.790 58.230 59.018 0.003 0.000 1.397 233 C CB 1.344 29.105 27.740 0.036 0.000 1.810 233 C HN 1.132 nan 8.230 nan 0.000 0.449 234 C N 0.007 119.343 119.300 0.060 0.000 3.312 234 C HA 0.824 5.284 4.460 -0.000 0.000 0.332 234 C C -0.081 174.995 174.990 0.144 0.000 1.340 234 C CA -0.556 58.496 59.018 0.056 0.000 1.265 234 C CB 0.559 28.308 27.740 0.014 0.000 1.563 234 C HN 1.176 nan 8.230 nan 0.000 0.471 235 S N 0.836 116.584 115.700 0.081 0.000 2.617 235 S HA 0.336 4.806 4.470 -0.000 0.000 0.259 235 S C 1.117 175.735 174.600 0.031 0.000 1.301 235 S CA 0.175 58.433 58.200 0.097 0.000 0.984 235 S CB 0.561 63.678 63.200 -0.139 0.000 0.954 235 S HN 1.135 nan 8.310 nan 0.000 0.572 236 R N 1.055 121.575 120.500 0.034 0.000 2.094 236 R HA -0.092 4.248 4.340 -0.000 0.000 0.239 236 R C -0.932 175.312 176.300 -0.094 0.000 1.137 236 R CA 2.000 58.087 56.100 -0.021 0.000 0.943 236 R CB -1.787 28.506 30.300 -0.011 0.000 0.850 236 R HN 0.547 nan 8.270 nan 0.000 0.433 237 P HA -0.210 nan 4.420 nan 0.000 0.216 237 P C 1.106 178.193 177.300 -0.355 0.000 1.157 237 P CA 1.293 64.264 63.100 -0.215 0.000 0.880 237 P CB -0.075 31.512 31.700 -0.188 0.000 0.791 238 I N -0.470 119.923 120.570 -0.295 0.000 2.118 238 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 238 I C 2.204 178.148 176.117 -0.290 0.000 1.070 238 I CA 1.902 63.014 61.300 -0.314 0.000 1.327 238 I CB -1.994 35.968 38.000 -0.063 0.000 1.034 238 I HN -0.072 nan 8.210 nan 0.000 0.405 239 A N 0.302 123.029 122.820 -0.156 0.000 1.872 239 A HA -0.173 4.147 4.320 -0.000 0.000 0.214 239 A C 1.996 179.493 177.584 -0.146 0.000 1.187 239 A CA 1.571 53.545 52.037 -0.104 0.000 0.614 239 A CB -0.705 18.269 19.000 -0.044 0.000 0.826 239 A HN 0.338 nan 8.150 nan 0.000 0.442 240 D N 0.505 120.810 120.400 -0.159 0.000 2.192 240 D HA -0.226 4.414 4.640 -0.000 0.000 0.189 240 D C 2.035 178.204 176.300 -0.217 0.000 1.007 240 D CA 2.077 55.981 54.000 -0.160 0.000 0.859 240 D CB -0.560 40.151 40.800 -0.148 0.000 0.936 240 D HN 0.446 nan 8.370 nan 0.000 0.447 241 A N -0.674 121.900 122.820 -0.409 0.000 2.178 241 A HA 0.210 4.530 4.320 -0.000 0.000 0.218 241 A C 1.934 179.331 177.584 -0.312 0.000 1.157 241 A CA 1.894 53.614 52.037 -0.528 0.000 0.689 241 A CB -0.449 17.762 19.000 -1.315 0.000 0.787 241 A HN 0.426 nan 8.150 nan 0.000 0.465 242 G N -3.270 105.418 108.800 -0.188 0.000 2.176 242 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 242 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 242 G C 0.534 175.564 174.900 0.218 0.000 0.979 242 G CA 0.524 45.642 45.100 0.031 0.000 0.641 242 G HN 0.479 nan 8.290 nan 0.000 0.530 243 W N -0.088 121.216 121.300 0.006 0.000 2.518 243 W HA 0.594 5.254 4.660 -0.000 0.000 0.273 243 W C 1.311 177.834 176.519 0.008 0.000 1.247 243 W CA 0.221 57.571 57.345 0.008 0.000 1.288 243 W CB -0.393 29.071 29.460 0.007 0.000 1.107 243 W HN 0.252 nan 8.180 nan 0.000 0.586 244 L N 0.453 121.801 121.223 0.207 0.000 2.350 244 L HA 0.430 4.770 4.340 -0.000 0.000 0.260 244 L C -2.025 174.888 176.870 0.072 0.000 1.015 244 L CA -2.104 52.809 54.840 0.121 0.000 0.821 244 L CB 2.422 44.539 42.059 0.097 0.000 1.370 244 L HN -0.488 nan 8.230 nan 0.000 0.416 245 P HA 0.161 nan 4.420 nan 0.000 0.276 245 P C -0.399 176.916 177.300 0.024 0.000 1.244 245 P CA -0.483 62.640 63.100 0.038 0.000 0.801 245 P CB 1.111 32.832 31.700 0.036 0.000 1.006 246 K N 0.933 121.342 120.400 0.015 0.000 2.362 246 K HA -0.090 4.230 4.320 -0.000 0.000 0.200 246 K C 2.364 178.971 176.600 0.012 0.000 1.046 246 K CA 1.604 57.896 56.287 0.008 0.000 0.952 246 K CB -0.814 31.687 32.500 0.002 0.000 0.753 246 K HN 0.589 nan 8.250 nan 0.000 0.466 247 S N 1.081 116.791 115.700 0.016 0.000 2.441 247 S HA -0.175 4.295 4.470 -0.000 0.000 0.242 247 S C 1.623 176.236 174.600 0.022 0.000 1.018 247 S CA 1.331 59.542 58.200 0.018 0.000 0.988 247 S CB -0.190 63.022 63.200 0.019 0.000 0.778 247 S HN 0.160 nan 8.310 nan 0.000 0.498 248 R N 0.182 120.697 120.500 0.026 0.000 2.546 248 R HA 0.182 4.522 4.340 -0.000 0.000 0.320 248 R C -0.028 176.297 176.300 0.041 0.000 1.021 248 R CA -0.141 55.979 56.100 0.033 0.000 1.088 248 R CB 0.097 30.417 30.300 0.033 0.000 1.278 248 R HN 0.662 nan 8.270 nan 0.000 0.557 249 Q N 1.556 121.375 119.800 0.031 0.000 2.294 249 Q HA 0.236 4.576 4.340 -0.000 0.000 0.257 249 Q C -0.651 175.366 176.000 0.028 0.000 0.955 249 Q CA -0.163 55.661 55.803 0.036 0.000 0.936 249 Q CB 1.199 29.946 28.738 0.016 0.000 1.188 249 Q HN -0.124 nan 8.270 nan 0.000 0.420 250 V N 3.347 123.285 119.914 0.040 0.000 2.785 250 V HA 0.822 4.942 4.120 -0.000 0.000 0.300 250 V C 0.615 176.608 176.094 -0.169 0.000 1.062 250 V CA 0.627 62.880 62.300 -0.078 0.000 1.029 250 V CB 1.291 33.030 31.823 -0.139 0.000 1.024 250 V HN 1.050 nan 8.190 nan 0.000 0.477 251 G N 2.613 111.294 108.800 -0.198 0.000 2.347 251 G HA2 -0.017 3.942 3.960 -0.000 0.000 0.477 251 G HA3 -0.017 3.942 3.960 -0.000 0.000 0.477 251 G C 0.001 174.853 174.900 -0.081 0.000 1.349 251 G CA 0.117 45.129 45.100 -0.146 0.000 1.000 251 G HN 0.738 nan 8.290 nan 0.000 0.605 252 Q N -0.626 119.137 119.800 -0.061 0.000 2.291 252 Q HA -0.011 4.329 4.340 -0.000 0.000 0.206 252 Q C 1.750 177.724 176.000 -0.045 0.000 0.976 252 Q CA 2.459 58.232 55.803 -0.050 0.000 0.875 252 Q CB -0.150 28.563 28.738 -0.041 0.000 0.927 252 Q HN 1.312 nan 8.270 nan 0.000 0.450 253 S N -1.909 113.769 115.700 -0.037 0.000 2.741 253 S HA 0.488 4.958 4.470 -0.000 0.000 0.247 253 S C 0.300 174.886 174.600 -0.025 0.000 1.050 253 S CA -0.238 57.944 58.200 -0.031 0.000 1.025 253 S CB 1.189 64.372 63.200 -0.027 0.000 0.897 253 S HN 0.427 nan 8.310 nan 0.000 0.508 254 G N 1.246 110.029 108.800 -0.028 0.000 3.418 254 G HA2 0.490 4.450 3.960 -0.000 0.000 0.179 254 G HA3 0.490 4.450 3.960 -0.000 0.000 0.179 254 G C -1.237 173.650 174.900 -0.023 0.000 1.212 254 G CA -0.592 44.497 45.100 -0.020 0.000 0.935 254 G HN 0.256 nan 8.290 nan 0.000 0.716 255 K N 0.035 120.422 120.400 -0.021 0.000 2.221 255 K HA 0.677 4.997 4.320 -0.000 0.000 0.243 255 K C -1.212 175.371 176.600 -0.029 0.000 0.968 255 K CA -0.658 55.619 56.287 -0.017 0.000 0.846 255 K CB 2.651 35.151 32.500 0.000 0.000 1.141 255 K HN 0.167 nan 8.250 nan 0.000 0.434 256 V N 1.899 121.801 119.914 -0.020 0.000 2.394 256 V HA 0.130 4.250 4.120 -0.000 0.000 0.282 256 V C 0.235 176.349 176.094 0.033 0.000 1.031 256 V CA -0.888 61.407 62.300 -0.009 0.000 0.881 256 V CB 1.444 33.250 31.823 -0.030 0.000 0.982 256 V HN 0.559 nan 8.190 nan 0.000 0.451 257 V N 2.725 122.687 119.914 0.079 0.000 2.096 257 V HA 0.400 4.519 4.120 -0.000 0.000 0.259 257 V C 1.439 177.650 176.094 0.195 0.000 1.420 257 V CA 0.452 62.809 62.300 0.095 0.000 1.336 257 V CB -0.283 31.579 31.823 0.065 0.000 1.394 257 V HN 0.824 nan 8.190 nan 0.000 0.494 258 G N 3.629 112.492 108.800 0.104 0.000 2.513 258 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 258 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 258 G C 1.168 176.130 174.900 0.104 0.000 1.160 258 G CA 1.242 46.367 45.100 0.041 0.000 0.767 258 G HN 0.931 nan 8.290 nan 0.000 0.571 259 S N -1.296 114.462 115.700 0.096 0.000 2.552 259 S HA 0.293 4.762 4.470 -0.000 0.000 0.246 259 S C 0.296 174.965 174.600 0.114 0.000 1.019 259 S CA -0.709 57.544 58.200 0.088 0.000 1.045 259 S CB -0.145 63.091 63.200 0.059 0.000 0.784 259 S HN 0.302 nan 8.310 nan 0.000 0.453 260 C N 2.412 121.800 119.300 0.148 0.000 2.482 260 C HA 0.658 5.118 4.460 -0.000 0.000 0.378 260 C C 1.478 176.538 174.990 0.117 0.000 1.284 260 C CA 0.392 59.496 59.018 0.143 0.000 1.826 260 C CB -0.475 27.352 27.740 0.143 0.000 2.473 260 C HN 0.758 nan 8.230 nan 0.000 0.562 261 K N 3.847 124.317 120.400 0.118 0.000 2.313 261 K HA 0.334 4.654 4.320 -0.000 0.000 0.197 261 K C 0.150 176.802 176.600 0.088 0.000 1.061 261 K CA 0.593 56.928 56.287 0.079 0.000 0.980 261 K CB 0.070 32.600 32.500 0.051 0.000 0.888 261 K HN 0.641 nan 8.250 nan 0.000 0.502 262 L N 0.033 121.344 121.223 0.147 0.000 2.385 262 L HA 0.665 5.005 4.340 -0.000 0.000 0.273 262 L C -1.719 175.385 176.870 0.390 0.000 0.990 262 L CA -1.371 53.589 54.840 0.199 0.000 0.821 262 L CB 1.971 44.038 42.059 0.013 0.000 1.279 262 L HN 0.337 nan 8.230 nan 0.000 0.412 263 Y N 4.558 124.961 120.300 0.172 0.000 2.331 263 Y HA 0.645 5.195 4.550 -0.000 0.000 0.326 263 Y C -1.365 174.616 175.900 0.134 0.000 1.020 263 Y CA -0.794 57.388 58.100 0.137 0.000 1.136 263 Y CB 1.723 40.210 38.460 0.045 0.000 1.157 263 Y HN 0.339 nan 8.280 nan 0.000 0.444 264 V N 5.679 125.545 119.914 -0.079 0.000 2.350 264 V HA 0.712 4.832 4.120 -0.000 0.000 0.276 264 V C -0.012 175.949 176.094 -0.222 0.000 1.028 264 V CA -0.585 61.694 62.300 -0.036 0.000 0.860 264 V CB 1.048 32.888 31.823 0.028 0.000 0.990 264 V HN 0.887 nan 8.190 nan 0.000 0.453 265 A N 7.102 129.867 122.820 -0.091 0.000 2.253 265 A HA 0.792 5.112 4.320 -0.000 0.000 0.316 265 A C -0.231 177.276 177.584 -0.127 0.000 1.327 265 A CA -0.422 51.542 52.037 -0.122 0.000 0.917 265 A CB 0.311 19.344 19.000 0.055 0.000 1.162 265 A HN 0.820 nan 8.150 nan 0.000 0.535 266 M N 2.721 122.213 119.600 -0.180 0.000 2.114 266 M HA 0.415 4.895 4.480 -0.000 0.000 0.332 266 M C 1.090 177.234 176.300 -0.260 0.000 1.014 266 M CA 0.287 55.476 55.300 -0.184 0.000 0.956 266 M CB 1.535 34.031 32.600 -0.174 0.000 1.551 266 M HN 1.243 nan 8.290 nan 0.000 0.427 267 G N 3.524 112.190 108.800 -0.223 0.000 2.187 267 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.261 267 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.261 267 G C -0.243 174.527 174.900 -0.217 0.000 1.000 267 G CA 0.098 45.066 45.100 -0.220 0.000 0.718 267 G HN 0.640 nan 8.290 nan 0.000 0.519 268 I N 1.181 121.608 120.570 -0.239 0.000 2.336 268 I HA 0.348 4.517 4.170 -0.000 0.000 0.292 268 I C 1.633 177.593 176.117 -0.261 0.000 0.991 268 I CA 0.169 61.300 61.300 -0.281 0.000 1.227 268 I CB 1.780 39.547 38.000 -0.387 0.000 1.366 268 I HN 0.181 nan 8.210 nan 0.000 0.466 269 S N 3.850 119.417 115.700 -0.221 0.000 2.481 269 S HA 0.066 4.536 4.470 -0.000 0.000 0.231 269 S C 1.331 175.825 174.600 -0.177 0.000 0.996 269 S CA 0.436 58.524 58.200 -0.187 0.000 0.942 269 S CB -0.098 63.030 63.200 -0.120 0.000 0.768 269 S HN 1.178 nan 8.310 nan 0.000 0.520 270 G N 1.674 110.371 108.800 -0.172 0.000 2.270 270 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.224 270 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.224 270 G C -0.004 174.871 174.900 -0.042 0.000 1.079 270 G CA 0.048 45.093 45.100 -0.091 0.000 0.807 270 G HN 1.347 nan 8.290 nan 0.000 0.492 271 S N -0.485 115.197 115.700 -0.030 0.000 2.569 271 S HA 0.429 4.899 4.470 -0.000 0.000 0.274 271 S C 1.855 176.463 174.600 0.013 0.000 1.353 271 S CA -0.109 58.087 58.200 -0.006 0.000 1.023 271 S CB 0.895 64.097 63.200 0.003 0.000 0.876 271 S HN 0.429 nan 8.310 nan 0.000 0.540 272 I N 1.474 122.041 120.570 -0.006 0.000 2.181 272 I HA -0.226 3.944 4.170 -0.000 0.000 0.247 272 I C 2.384 178.503 176.117 0.004 0.000 1.081 272 I CA 1.883 63.175 61.300 -0.013 0.000 1.340 272 I CB -1.763 36.232 38.000 -0.008 0.000 1.036 272 I HN 0.723 nan 8.210 nan 0.000 0.417 273 Q N -1.972 117.842 119.800 0.022 0.000 2.424 273 Q HA -0.075 4.264 4.340 -0.000 0.000 0.204 273 Q C 1.948 177.962 176.000 0.023 0.000 0.933 273 Q CA 0.452 56.263 55.803 0.012 0.000 0.929 273 Q CB -0.246 28.497 28.738 0.008 0.000 1.037 273 Q HN 0.578 nan 8.270 nan 0.000 0.511 274 H N -0.255 118.789 119.070 -0.043 0.000 2.355 274 H HA 0.116 4.671 4.556 -0.000 0.000 0.303 274 H C 1.653 176.940 175.328 -0.068 0.000 1.061 274 H CA 1.334 57.355 56.048 -0.044 0.000 1.368 274 H CB 0.237 29.977 29.762 -0.036 0.000 1.412 274 H HN 0.096 nan 8.280 nan 0.000 0.523 275 M N 0.014 119.621 119.600 0.012 0.000 2.080 275 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 275 M C 2.585 178.821 176.300 -0.107 0.000 1.068 275 M CA 1.576 56.840 55.300 -0.061 0.000 1.109 275 M CB -0.312 32.261 32.600 -0.046 0.000 1.342 275 M HN 0.465 nan 8.290 nan 0.000 0.405 276 A N 0.308 123.085 122.820 -0.072 0.000 1.984 276 A HA -0.254 4.066 4.320 -0.000 0.000 0.224 276 A C 2.163 179.696 177.584 -0.086 0.000 1.256 276 A CA 2.313 54.312 52.037 -0.063 0.000 0.679 276 A CB -1.719 17.251 19.000 -0.050 0.000 0.829 276 A HN 0.647 nan 8.150 nan 0.000 0.483 277 G N -2.114 106.581 108.800 -0.174 0.000 3.042 277 G HA2 0.321 4.280 3.960 -0.000 0.000 0.212 277 G HA3 0.321 4.280 3.960 -0.000 0.000 0.212 277 G C 0.833 175.605 174.900 -0.213 0.000 1.166 277 G CA 0.895 45.893 45.100 -0.170 0.000 0.767 277 G HN 0.808 nan 8.290 nan 0.000 0.546 278 M N -1.587 117.820 119.600 -0.322 0.000 2.204 278 M HA 0.310 4.790 4.480 -0.000 0.000 0.407 278 M C 1.271 177.224 176.300 -0.579 0.000 0.920 278 M CA 0.066 55.005 55.300 -0.602 0.000 1.037 278 M CB 0.281 32.292 32.600 -0.981 0.000 2.010 278 M HN -0.012 nan 8.290 nan 0.000 0.674 279 K N 0.923 121.158 120.400 -0.275 0.000 2.360 279 K HA -0.097 4.223 4.320 -0.000 0.000 0.201 279 K C 1.406 177.908 176.600 -0.163 0.000 1.046 279 K CA 1.807 57.986 56.287 -0.179 0.000 0.945 279 K CB -0.817 31.634 32.500 -0.081 0.000 0.750 279 K HN 0.755 nan 8.250 nan 0.000 0.464 280 H N -0.302 118.700 119.070 -0.114 0.000 2.551 280 H HA 0.207 4.763 4.556 -0.000 0.000 0.271 280 H C -0.091 175.195 175.328 -0.070 0.000 0.984 280 H CA -0.458 55.542 56.048 -0.081 0.000 1.164 280 H CB -0.273 29.445 29.762 -0.073 0.000 1.437 280 H HN -0.094 nan 8.280 nan 0.000 0.550 281 V N 3.700 123.227 119.914 -0.645 0.000 2.673 281 V HA -0.028 4.092 4.120 -0.000 0.000 0.303 281 V C -1.037 174.996 176.094 -0.102 0.000 1.046 281 V CA -0.678 61.433 62.300 -0.315 0.000 1.126 281 V CB 1.370 33.014 31.823 -0.299 0.000 0.934 281 V HN 0.258 nan 8.190 nan 0.000 0.487 282 P HA -0.024 nan 4.420 nan 0.000 0.212 282 P C 0.452 177.745 177.300 -0.011 0.000 1.180 282 P CA 0.906 64.002 63.100 -0.007 0.000 0.902 282 P CB 0.012 31.720 31.700 0.014 0.000 0.778 283 T N 1.372 115.939 114.554 0.022 0.000 2.738 283 T HA 0.479 4.829 4.350 -0.000 0.000 0.298 283 T C 0.164 174.929 174.700 0.107 0.000 0.962 283 T CA -0.113 62.020 62.100 0.055 0.000 0.972 283 T CB 0.038 68.966 68.868 0.099 0.000 0.928 283 T HN -0.114 nan 8.240 nan 0.000 0.474 284 I N 4.311 124.939 120.570 0.096 0.000 2.418 284 I HA 0.449 4.619 4.170 -0.000 0.000 0.287 284 I C -0.287 175.946 176.117 0.192 0.000 1.008 284 I CA -0.862 60.533 61.300 0.160 0.000 1.104 284 I CB 1.527 39.583 38.000 0.093 0.000 1.264 284 I HN 0.439 nan 8.210 nan 0.000 0.438 285 I N 5.450 126.157 120.570 0.228 0.000 2.412 285 I HA 0.619 4.789 4.170 -0.000 0.000 0.296 285 I C 0.109 176.331 176.117 0.176 0.000 0.987 285 I CA -0.588 60.856 61.300 0.240 0.000 1.180 285 I CB 1.885 40.009 38.000 0.207 0.000 1.340 285 I HN 0.541 nan 8.210 nan 0.000 0.455 286 A N 6.280 129.216 122.820 0.195 0.000 2.343 286 A HA 0.746 5.066 4.320 -0.000 0.000 0.316 286 A C -0.820 176.844 177.584 0.133 0.000 1.104 286 A CA -0.488 51.598 52.037 0.082 0.000 0.768 286 A CB 1.432 20.384 19.000 -0.080 0.000 1.213 286 A HN 0.442 nan 8.150 nan 0.000 0.456 287 V N 3.527 123.459 119.914 0.031 0.000 2.378 287 V HA 0.622 4.742 4.120 -0.000 0.000 0.288 287 V C -0.284 175.815 176.094 0.008 0.000 1.016 287 V CA -0.716 61.629 62.300 0.075 0.000 0.840 287 V CB 1.179 33.031 31.823 0.047 0.000 0.994 287 V HN 0.897 nan 8.190 nan 0.000 0.431 288 N N 2.209 120.980 118.700 0.119 0.000 2.516 288 N HA 0.153 4.893 4.740 -0.000 0.000 0.268 288 N C 0.503 176.123 175.510 0.184 0.000 1.096 288 N CA 0.110 53.193 53.050 0.055 0.000 0.954 288 N CB 2.746 41.122 38.487 -0.185 0.000 1.676 288 N HN 0.599 nan 8.380 nan 0.000 0.490 289 T N -1.549 113.065 114.554 0.100 0.000 3.088 289 T HA 0.005 4.355 4.350 -0.000 0.000 0.259 289 T C 0.374 175.142 174.700 0.114 0.000 1.122 289 T CA 0.494 62.653 62.100 0.098 0.000 1.095 289 T CB -0.019 68.888 68.868 0.065 0.000 0.930 289 T HN 0.449 nan 8.240 nan 0.000 0.508 290 D N 2.295 122.783 120.400 0.148 0.000 2.460 290 D HA 0.244 4.884 4.640 -0.000 0.000 0.232 290 D C -1.737 174.722 176.300 0.264 0.000 1.079 290 D CA -2.866 51.218 54.000 0.141 0.000 0.864 290 D CB 1.762 42.612 40.800 0.084 0.000 1.048 290 D HN -0.053 nan 8.370 nan 0.000 0.523 291 P HA 0.019 nan 4.420 nan 0.000 0.225 291 P C 1.036 178.441 177.300 0.176 0.000 1.148 291 P CA 0.555 63.723 63.100 0.115 0.000 0.779 291 P CB 0.330 32.020 31.700 -0.017 0.000 0.780 292 G N -0.457 108.452 108.800 0.181 0.000 3.284 292 G HA2 0.317 4.277 3.960 -0.000 0.000 0.236 292 G HA3 0.317 4.277 3.960 -0.000 0.000 0.236 292 G C 0.543 175.549 174.900 0.177 0.000 1.158 292 G CA 0.075 45.276 45.100 0.168 0.000 0.774 292 G HN 0.386 nan 8.290 nan 0.000 0.545 293 A N 0.586 123.525 122.820 0.198 0.000 2.573 293 A HA 0.329 4.649 4.320 -0.000 0.000 0.250 293 A C 1.759 179.345 177.584 0.002 0.000 1.049 293 A CA 0.652 52.703 52.037 0.024 0.000 0.767 293 A CB 0.184 19.086 19.000 -0.162 0.000 0.965 293 A HN 0.244 nan 8.150 nan 0.000 0.514 294 S N 2.027 117.715 115.700 -0.020 0.000 2.423 294 S HA -0.235 4.234 4.470 -0.000 0.000 0.238 294 S C 1.767 176.333 174.600 -0.056 0.000 1.028 294 S CA 1.714 59.901 58.200 -0.021 0.000 1.000 294 S CB -0.542 62.636 63.200 -0.038 0.000 0.797 294 S HN 0.817 nan 8.310 nan 0.000 0.487 295 I N 0.915 121.387 120.570 -0.163 0.000 2.335 295 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 295 I C 1.553 177.580 176.117 -0.150 0.000 1.129 295 I CA 1.383 62.568 61.300 -0.193 0.000 1.402 295 I CB -0.331 37.477 38.000 -0.319 0.000 1.069 295 I HN 0.267 nan 8.210 nan 0.000 0.424 296 F N 0.133 120.083 119.950 0.000 0.000 2.408 296 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 296 F C 2.155 177.950 175.800 -0.009 0.000 1.090 296 F CA 1.106 59.107 58.000 0.003 0.000 1.427 296 F CB -0.597 38.405 39.000 0.004 0.000 1.070 296 F HN 0.224 nan 8.300 nan 0.000 0.549 297 T N -1.683 112.957 114.554 0.142 0.000 3.278 297 T HA 0.194 4.544 4.350 -0.000 0.000 0.251 297 T C 0.770 175.485 174.700 0.025 0.000 1.039 297 T CA 0.132 62.277 62.100 0.075 0.000 0.935 297 T CB -1.062 67.831 68.868 0.042 0.000 1.034 297 T HN 0.513 nan 8.240 nan 0.000 0.575 298 I N -3.816 116.768 120.570 0.025 0.000 4.661 298 I HA 0.632 4.802 4.170 -0.000 0.000 0.372 298 I C 0.611 176.727 176.117 -0.002 0.000 1.209 298 I CA -1.087 60.207 61.300 -0.010 0.000 1.313 298 I CB -0.277 37.701 38.000 -0.036 0.000 1.949 298 I HN 0.137 nan 8.210 nan 0.000 0.651 299 A N 1.676 124.522 122.820 0.043 0.000 2.327 299 A HA 0.404 4.723 4.320 -0.000 0.000 0.255 299 A C 1.086 178.666 177.584 -0.007 0.000 1.099 299 A CA 0.002 52.075 52.037 0.059 0.000 0.801 299 A CB 0.868 19.963 19.000 0.159 0.000 1.062 299 A HN 0.362 nan 8.150 nan 0.000 0.496 300 K N -1.206 119.142 120.400 -0.087 0.000 2.244 300 K HA 0.169 4.489 4.320 -0.000 0.000 0.200 300 K C -0.843 175.482 176.600 -0.459 0.000 1.052 300 K CA 0.637 56.727 56.287 -0.328 0.000 0.980 300 K CB 0.102 32.292 32.500 -0.517 0.000 0.838 300 K HN 0.709 nan 8.250 nan 0.000 0.481 301 Y N -0.748 119.595 120.300 0.072 0.000 2.462 301 Y HA 0.526 5.076 4.550 -0.000 0.000 0.346 301 Y C 0.154 176.129 175.900 0.124 0.000 0.976 301 Y CA -1.386 56.757 58.100 0.071 0.000 1.044 301 Y CB 2.357 40.853 38.460 0.060 0.000 1.230 301 Y HN -0.056 nan 8.280 nan 0.000 0.455 302 G N 2.329 111.297 108.800 0.279 0.000 2.495 302 G HA2 0.728 4.688 3.960 -0.000 0.000 0.318 302 G HA3 0.728 4.688 3.960 -0.000 0.000 0.318 302 G C -1.683 173.318 174.900 0.168 0.000 1.257 302 G CA -0.663 44.613 45.100 0.293 0.000 0.962 302 G HN 0.502 nan 8.290 nan 0.000 0.483 303 I N 0.900 121.614 120.570 0.240 0.000 2.474 303 I HA 0.333 4.502 4.170 -0.000 0.000 0.294 303 I C -0.265 175.948 176.117 0.160 0.000 1.005 303 I CA -0.905 60.471 61.300 0.126 0.000 1.113 303 I CB 2.561 40.625 38.000 0.107 0.000 1.289 303 I HN 0.145 nan 8.210 nan 0.000 0.436 304 V N 5.971 125.920 119.914 0.059 0.000 2.364 304 V HA 0.894 5.014 4.120 -0.000 0.000 0.272 304 V C 0.159 176.300 176.094 0.077 0.000 1.036 304 V CA -0.023 62.335 62.300 0.095 0.000 0.880 304 V CB 0.592 32.422 31.823 0.012 0.000 0.991 304 V HN 0.927 nan 8.190 nan 0.000 0.460 305 A N 3.990 126.863 122.820 0.089 0.000 2.452 305 A HA 0.439 4.759 4.320 -0.000 0.000 0.294 305 A C -1.184 176.432 177.584 0.052 0.000 1.010 305 A CA -0.682 51.392 52.037 0.062 0.000 0.613 305 A CB 0.775 19.806 19.000 0.052 0.000 1.363 305 A HN 0.649 nan 8.150 nan 0.000 0.463 306 D N 0.675 121.109 120.400 0.057 0.000 2.389 306 D HA 0.244 4.884 4.640 -0.000 0.000 0.247 306 D C 1.519 177.814 176.300 -0.007 0.000 1.128 306 D CA 0.181 54.217 54.000 0.059 0.000 0.884 306 D CB 0.682 41.562 40.800 0.134 0.000 1.194 306 D HN 0.624 nan 8.370 nan 0.000 0.441 307 I N 0.476 120.946 120.570 -0.166 0.000 2.676 307 I HA -0.153 4.017 4.170 -0.000 0.000 0.259 307 I C 1.442 177.483 176.117 -0.127 0.000 1.194 307 I CA 0.475 61.666 61.300 -0.181 0.000 1.473 307 I CB -0.572 37.256 38.000 -0.287 0.000 1.096 307 I HN 0.172 nan 8.210 nan 0.000 0.443 308 F N 2.396 122.434 119.950 0.146 0.000 2.293 308 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 308 F C 1.818 177.619 175.800 0.002 0.000 1.086 308 F CA 0.967 59.009 58.000 0.070 0.000 1.375 308 F CB -0.495 38.547 39.000 0.070 0.000 1.045 308 F HN 0.126 nan 8.300 nan 0.000 0.516 309 D N -0.339 120.141 120.400 0.135 0.000 2.355 309 D HA 0.047 4.687 4.640 -0.000 0.000 0.206 309 D C 2.390 178.711 176.300 0.034 0.000 1.010 309 D CA 0.399 54.442 54.000 0.072 0.000 0.875 309 D CB -0.061 40.779 40.800 0.066 0.000 0.966 309 D HN 0.150 nan 8.370 nan 0.000 0.512 310 I N 1.542 122.132 120.570 0.033 0.000 2.361 310 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 310 I C 2.262 178.375 176.117 -0.007 0.000 1.133 310 I CA 1.079 62.389 61.300 0.017 0.000 1.413 310 I CB -0.491 37.526 38.000 0.028 0.000 1.073 310 I HN 0.111 nan 8.210 nan 0.000 0.424 311 E N 1.952 122.129 120.200 -0.038 0.000 2.110 311 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 311 E C 1.779 178.312 176.600 -0.112 0.000 0.988 311 E CA 1.597 57.915 56.400 -0.137 0.000 0.804 311 E CB 0.144 29.635 29.700 -0.347 0.000 0.745 311 E HN 0.754 nan 8.360 nan 0.000 0.458 312 E N -0.284 119.878 120.200 -0.064 0.000 2.385 312 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 312 E C 1.744 178.319 176.600 -0.042 0.000 1.013 312 E CA 0.960 57.325 56.400 -0.059 0.000 0.866 312 E CB 0.123 29.800 29.700 -0.037 0.000 0.832 312 E HN 0.140 nan 8.360 nan 0.000 0.500 313 E N 0.221 120.402 120.200 -0.031 0.000 2.406 313 E HA 0.044 4.393 4.350 -0.000 0.000 0.204 313 E C 1.687 178.278 176.600 -0.015 0.000 0.820 313 E CA -0.159 56.231 56.400 -0.018 0.000 1.136 313 E CB -0.358 29.337 29.700 -0.010 0.000 1.129 313 E HN 0.115 nan 8.360 nan 0.000 0.530 314 L N 1.842 123.056 121.223 -0.015 0.000 1.976 314 L HA -0.218 4.122 4.340 -0.000 0.000 0.223 314 L C 2.679 179.539 176.870 -0.016 0.000 1.081 314 L CA 3.607 58.441 54.840 -0.011 0.000 0.784 314 L CB -1.066 40.985 42.059 -0.013 0.000 0.896 314 L HN 0.338 nan 8.230 nan 0.000 0.438 315 K N -1.152 119.227 120.400 -0.035 0.000 2.280 315 K HA 0.077 4.397 4.320 -0.000 0.000 0.202 315 K C 2.035 178.618 176.600 -0.029 0.000 1.047 315 K CA 1.508 57.771 56.287 -0.040 0.000 0.942 315 K CB -1.355 31.103 32.500 -0.071 0.000 0.739 315 K HN 0.619 nan 8.250 nan 0.000 0.457 316 A N 1.012 123.817 122.820 -0.025 0.000 1.930 316 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 316 A C 2.298 179.875 177.584 -0.012 0.000 1.176 316 A CA 1.375 53.401 52.037 -0.018 0.000 0.632 316 A CB -0.090 18.899 19.000 -0.017 0.000 0.819 316 A HN 0.662 nan 8.150 nan 0.000 0.445 317 Q N -0.533 119.261 119.800 -0.009 0.000 2.245 317 Q HA 0.183 4.523 4.340 -0.000 0.000 0.201 317 Q C 0.420 176.419 176.000 -0.002 0.000 0.955 317 Q CA 0.109 55.909 55.803 -0.006 0.000 0.870 317 Q CB -0.113 28.622 28.738 -0.005 0.000 0.945 317 Q HN 0.553 nan 8.270 nan 0.000 0.461 318 L N 0.000 121.223 121.223 -0.001 0.000 2.949 318 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 318 L CA 0.000 54.844 54.840 0.007 0.000 0.813 318 L CB 0.000 42.067 42.059 0.014 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502