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 2aq7_1_C DATA FIRST_RESID 2 DATA SEQUENCE KRAVITGLGI VSSIGNNQQE VLASLREGRS GITFSQELKD SGMRSHVWGN DATA SEQUENCE VKLDTTGLID RKVVRFMSDA SIYAFLSMEQ AIADAGLSPE AYQNNPRVGL DATA SEQUENCE IAGSGGGSPR FQVFGADAMR GPRGLKAVGP YVVTKAMASG VSACLATPFK DATA SEQUENCE IHGVNYSISS ACATSAHCIG NAVEQIQLGK QDIVFAGGGE ELCWEMACEF DATA SEQUENCE DAMGALSTKY NDTPEKASRT YDAHRDGFVI AGGGGMVVVE ELEHALARGA DATA SEQUENCE HIYAEIVGYG ATSDGADMVA PSGEGAVRCM KMAMHGVDTP IDYLNSHGTS DATA SEQUENCE TPVGDVKELA AIREVFGDKS PAISATKAMT GHSLGAAGVQ EAIYSLLMLE DATA SEQUENCE HGFIAPSINI EELDEQAAGL NIVTETTDRE LTTVMSNSFG FGGTNATLVM DATA SEQUENCE RKL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.603 176.600 0.005 0.000 0.988 2 K CA 0.000 56.291 56.287 0.007 0.000 0.838 2 K CB 0.000 32.501 32.500 0.002 0.000 1.064 3 R N 0.558 121.059 120.500 0.002 0.000 2.540 3 R HA 0.766 5.106 4.340 0.000 0.000 0.287 3 R C -0.458 175.835 176.300 -0.011 0.000 0.980 3 R CA -0.782 55.318 56.100 -0.001 0.000 0.966 3 R CB 1.753 32.053 30.300 -0.000 0.000 1.106 3 R HN 0.661 nan 8.270 nan 0.000 0.480 4 A N 1.908 124.718 122.820 -0.016 0.000 2.343 4 A HA 0.632 4.952 4.320 0.000 0.000 0.316 4 A C -0.606 176.958 177.584 -0.033 0.000 1.104 4 A CA -0.690 51.327 52.037 -0.034 0.000 0.768 4 A CB 1.211 20.184 19.000 -0.045 0.000 1.213 4 A HN 0.525 nan 8.150 nan 0.000 0.456 5 V N 0.203 120.093 119.914 -0.040 0.000 3.001 5 V HA 0.718 4.838 4.120 0.000 0.000 0.314 5 V C -0.684 175.387 176.094 -0.039 0.000 1.099 5 V CA -1.062 61.218 62.300 -0.034 0.000 0.989 5 V CB 1.767 33.571 31.823 -0.032 0.000 1.040 5 V HN 0.629 nan 8.190 nan 0.000 0.434 6 I N 3.620 124.182 120.570 -0.013 0.000 2.315 6 I HA 0.403 4.574 4.170 0.000 0.000 0.291 6 I C 1.169 177.350 176.117 0.106 0.000 1.006 6 I CA 0.293 61.598 61.300 0.007 0.000 1.265 6 I CB 1.183 39.176 38.000 -0.011 0.000 1.387 6 I HN 1.051 nan 8.210 nan 0.000 0.475 7 T N 1.220 115.821 114.554 0.079 0.000 3.084 7 T HA 0.498 4.849 4.350 0.000 0.000 0.270 7 T C 0.487 175.309 174.700 0.202 0.000 1.008 7 T CA -0.325 61.841 62.100 0.109 0.000 0.900 7 T CB 0.453 69.331 68.868 0.016 0.000 1.084 7 T HN 0.769 nan 8.240 nan 0.000 0.538 8 G N 1.373 110.303 108.800 0.217 0.000 2.556 8 G HA2 0.537 4.498 3.960 0.000 0.000 0.294 8 G HA3 0.537 4.498 3.960 0.000 0.000 0.294 8 G C -2.088 172.835 174.900 0.038 0.000 1.516 8 G CA -0.838 44.381 45.100 0.199 0.000 0.824 8 G HN 0.726 nan 8.290 nan 0.000 0.535 9 L N -1.139 120.088 121.223 0.007 0.000 2.469 9 L HA 1.068 5.408 4.340 0.000 0.000 0.256 9 L C -0.119 176.720 176.870 -0.053 0.000 1.006 9 L CA -0.715 54.063 54.840 -0.104 0.000 0.832 9 L CB 1.929 43.818 42.059 -0.283 0.000 1.421 9 L HN 1.445 nan 8.230 nan 0.000 0.410 10 G N 0.959 109.717 108.800 -0.070 0.000 2.742 10 G HA2 0.736 4.697 3.960 0.000 0.000 0.296 10 G HA3 0.736 4.697 3.960 0.000 0.000 0.296 10 G C -2.160 172.707 174.900 -0.055 0.000 1.436 10 G CA -0.570 44.501 45.100 -0.048 0.000 0.928 10 G HN 1.002 nan 8.290 nan 0.000 0.520 11 I N 0.771 121.322 120.570 -0.032 0.000 2.787 11 I HA 0.612 4.783 4.170 0.000 0.000 0.294 11 I C -1.480 174.626 176.117 -0.017 0.000 1.365 11 I CA -0.929 60.349 61.300 -0.036 0.000 1.029 11 I CB 2.368 40.343 38.000 -0.042 0.000 1.313 11 I HN 0.367 nan 8.210 nan 0.000 0.431 12 V N 6.356 126.247 119.914 -0.039 0.000 2.462 12 V HA 0.601 4.722 4.120 0.000 0.000 0.288 12 V C -0.310 175.695 176.094 -0.149 0.000 1.020 12 V CA -0.213 62.041 62.300 -0.077 0.000 0.857 12 V CB 1.341 33.124 31.823 -0.066 0.000 1.013 12 V HN 0.832 nan 8.190 nan 0.000 0.431 13 S N 2.554 118.191 115.700 -0.106 0.000 2.806 13 S HA 0.478 4.948 4.470 0.000 0.000 0.306 13 S C 1.169 175.708 174.600 -0.101 0.000 1.167 13 S CA 0.150 58.292 58.200 -0.096 0.000 0.847 13 S CB 1.705 64.933 63.200 0.048 0.000 1.216 13 S HN 0.925 nan 8.310 nan 0.000 0.532 14 S N 0.407 116.059 115.700 -0.079 0.000 2.447 14 S HA -0.039 4.431 4.470 0.000 0.000 0.233 14 S C 1.486 176.059 174.600 -0.045 0.000 1.006 14 S CA 1.008 59.163 58.200 -0.075 0.000 0.957 14 S CB -1.131 62.035 63.200 -0.056 0.000 0.773 14 S HN 1.023 nan 8.310 nan 0.000 0.507 15 I N -2.348 118.203 120.570 -0.032 0.000 3.974 15 I HA 0.679 4.850 4.170 0.000 0.000 0.334 15 I C 0.564 176.667 176.117 -0.023 0.000 1.437 15 I CA -0.427 60.849 61.300 -0.041 0.000 1.113 15 I CB 0.253 38.200 38.000 -0.088 0.000 1.063 15 I HN 0.294 nan 8.210 nan 0.000 0.400 16 G N 0.928 109.721 108.800 -0.012 0.000 2.376 16 G HA2 0.075 4.036 3.960 0.000 0.000 0.302 16 G HA3 0.075 4.036 3.960 0.000 0.000 0.302 16 G C -0.916 173.979 174.900 -0.008 0.000 1.586 16 G CA -0.591 44.506 45.100 -0.005 0.000 0.907 16 G HN -0.025 nan 8.290 nan 0.000 0.655 17 N N -0.215 118.481 118.700 -0.006 0.000 2.236 17 N HA 0.131 4.872 4.740 0.000 0.000 0.196 17 N C 0.344 175.860 175.510 0.010 0.000 1.114 17 N CA 0.571 53.619 53.050 -0.004 0.000 0.859 17 N CB 0.459 38.948 38.487 0.002 0.000 0.982 17 N HN 0.798 nan 8.380 nan 0.000 0.493 18 N N -1.498 117.211 118.700 0.014 0.000 3.106 18 N HA 0.026 4.766 4.740 0.000 0.000 0.253 18 N C 0.407 175.934 175.510 0.028 0.000 1.506 18 N CA -0.668 52.394 53.050 0.020 0.000 0.876 18 N CB 0.518 39.017 38.487 0.020 0.000 1.452 18 N HN -0.149 nan 8.380 nan 0.000 0.542 19 Q N -1.148 118.674 119.800 0.036 0.000 2.224 19 Q HA -0.096 4.244 4.340 0.000 0.000 0.203 19 Q C 0.747 176.770 176.000 0.039 0.000 0.970 19 Q CA 1.409 57.245 55.803 0.055 0.000 0.865 19 Q CB -0.270 28.515 28.738 0.077 0.000 0.922 19 Q HN 0.621 nan 8.270 nan 0.000 0.445 20 Q N 1.293 121.104 119.800 0.017 0.000 2.079 20 Q HA -0.114 4.227 4.340 0.000 0.000 0.200 20 Q C 1.730 177.712 176.000 -0.030 0.000 0.974 20 Q CA 1.906 57.699 55.803 -0.017 0.000 0.840 20 Q CB 0.057 28.787 28.738 -0.014 0.000 0.898 20 Q HN 0.554 nan 8.270 nan 0.000 0.430 21 E N -0.520 119.672 120.200 -0.013 0.000 2.150 21 E HA -0.121 4.229 4.350 0.000 0.000 0.193 21 E C 1.907 178.497 176.600 -0.017 0.000 0.985 21 E CA 1.028 57.416 56.400 -0.019 0.000 0.814 21 E CB 0.109 29.803 29.700 -0.010 0.000 0.752 21 E HN 0.123 nan 8.360 nan 0.000 0.466 22 V N 1.693 121.615 119.914 0.013 0.000 2.307 22 V HA -0.244 3.876 4.120 0.000 0.000 0.245 22 V C 2.325 178.428 176.094 0.016 0.000 1.045 22 V CA 1.267 63.590 62.300 0.040 0.000 1.024 22 V CB -0.416 31.494 31.823 0.146 0.000 0.651 22 V HN 0.331 nan 8.190 nan 0.000 0.449 23 L N 0.089 121.317 121.223 0.008 0.000 1.971 23 L HA -0.276 4.064 4.340 0.000 0.000 0.215 23 L C 2.642 179.429 176.870 -0.138 0.000 1.072 23 L CA 2.331 57.141 54.840 -0.050 0.000 0.758 23 L CB -0.644 41.318 42.059 -0.162 0.000 0.889 23 L HN 0.394 nan 8.230 nan 0.000 0.433 24 A N -1.183 121.558 122.820 -0.131 0.000 1.908 24 A HA -0.224 4.096 4.320 0.000 0.000 0.218 24 A C 2.364 179.880 177.584 -0.114 0.000 1.181 24 A CA 2.158 54.112 52.037 -0.138 0.000 0.627 24 A CB -0.734 18.206 19.000 -0.100 0.000 0.818 24 A HN 0.537 nan 8.150 nan 0.000 0.445 25 S N -0.167 115.482 115.700 -0.084 0.000 2.368 25 S HA -0.100 4.370 4.470 0.000 0.000 0.225 25 S C 1.840 176.390 174.600 -0.084 0.000 1.030 25 S CA 1.481 59.634 58.200 -0.079 0.000 0.999 25 S CB -0.468 62.685 63.200 -0.077 0.000 0.844 25 S HN 0.514 nan 8.310 nan 0.000 0.459 26 L N 0.999 122.180 121.223 -0.070 0.000 2.017 26 L HA -0.102 4.238 4.340 0.000 0.000 0.208 26 L C 2.740 179.629 176.870 0.032 0.000 1.073 26 L CA 1.263 56.104 54.840 0.003 0.000 0.745 26 L CB -0.505 41.648 42.059 0.157 0.000 0.894 26 L HN 0.226 nan 8.230 nan 0.000 0.432 27 R N -0.180 120.233 120.500 -0.146 0.000 2.120 27 R HA -0.171 4.169 4.340 0.000 0.000 0.234 27 R C 1.985 178.207 176.300 -0.130 0.000 1.123 27 R CA 1.142 57.077 56.100 -0.275 0.000 0.975 27 R CB -0.224 29.791 30.300 -0.474 0.000 0.866 27 R HN 0.430 nan 8.270 nan 0.000 0.446 28 E N 0.070 120.208 120.200 -0.104 0.000 2.474 28 E HA -0.021 4.330 4.350 0.000 0.000 0.194 28 E C 0.360 176.932 176.600 -0.047 0.000 1.041 28 E CA 0.384 56.741 56.400 -0.072 0.000 0.874 28 E CB 0.338 29.995 29.700 -0.071 0.000 0.914 28 E HN 0.442 nan 8.360 nan 0.000 0.498 29 G N 2.626 111.402 108.800 -0.041 0.000 2.221 29 G HA2 -0.344 3.617 3.960 0.000 0.000 0.265 29 G HA3 -0.344 3.617 3.960 0.000 0.000 0.265 29 G C 0.137 175.013 174.900 -0.041 0.000 1.041 29 G CA 0.735 45.815 45.100 -0.034 0.000 0.807 29 G HN 0.311 nan 8.290 nan 0.000 0.502 30 R N 0.349 120.819 120.500 -0.049 0.000 2.298 30 R HA 0.500 4.840 4.340 0.000 0.000 0.310 30 R C 0.875 177.148 176.300 -0.045 0.000 1.068 30 R CA 0.276 56.351 56.100 -0.042 0.000 0.957 30 R CB 0.531 30.805 30.300 -0.042 0.000 1.003 30 R HN 0.279 nan 8.270 nan 0.000 0.454 31 S N 2.214 117.896 115.700 -0.030 0.000 2.564 31 S HA 0.195 4.666 4.470 0.000 0.000 0.278 31 S C 0.867 175.460 174.600 -0.012 0.000 1.333 31 S CA -0.110 58.077 58.200 -0.023 0.000 1.048 31 S CB 1.066 64.261 63.200 -0.007 0.000 0.900 31 S HN 0.805 nan 8.310 nan 0.000 0.505 32 G N 3.986 112.780 108.800 -0.011 0.000 3.502 32 G HA2 0.269 4.229 3.960 0.000 0.000 0.267 32 G HA3 0.269 4.229 3.960 0.000 0.000 0.267 32 G C -0.030 174.891 174.900 0.036 0.000 1.090 32 G CA -0.294 44.807 45.100 0.001 0.000 0.795 32 G HN 0.609 nan 8.290 nan 0.000 0.535 33 I N 2.662 123.266 120.570 0.056 0.000 2.331 33 I HA 0.364 4.534 4.170 0.000 0.000 0.292 33 I C 0.546 176.748 176.117 0.142 0.000 0.998 33 I CA -0.493 60.871 61.300 0.107 0.000 1.267 33 I CB 0.480 38.536 38.000 0.093 0.000 1.386 33 I HN 0.064 nan 8.210 nan 0.000 0.476 34 T N 2.804 117.489 114.554 0.218 0.000 2.916 34 T HA 0.555 4.905 4.350 0.000 0.000 0.292 34 T C -0.411 174.450 174.700 0.268 0.000 1.064 34 T CA -0.736 61.511 62.100 0.244 0.000 1.011 34 T CB 1.862 70.887 68.868 0.262 0.000 1.152 34 T HN 0.227 nan 8.240 nan 0.000 0.510 35 F N 1.579 121.590 119.950 0.102 0.000 2.518 35 F HA 0.498 5.025 4.527 0.001 0.000 0.359 35 F C 0.513 176.275 175.800 -0.065 0.000 1.118 35 F CA 0.082 58.100 58.000 0.029 0.000 1.287 35 F CB 0.769 39.783 39.000 0.023 0.000 1.132 35 F HN 0.671 nan 8.300 nan 0.000 0.587 36 S N 4.620 119.567 115.700 -1.254 0.000 2.566 36 S HA 0.190 4.660 4.470 0.000 0.000 0.324 36 S C 0.458 174.233 174.600 -1.375 0.000 1.081 36 S CA -0.704 56.723 58.200 -1.289 0.000 1.105 36 S CB 1.401 63.433 63.200 -1.947 0.000 0.981 36 S HN 0.878 nan 8.310 nan 0.000 0.464 37 Q N 3.484 122.881 119.800 -0.672 0.000 2.119 37 Q HA -0.059 4.281 4.340 0.000 0.000 0.201 37 Q C 1.767 177.560 176.000 -0.345 0.000 0.972 37 Q CA 2.162 57.793 55.803 -0.287 0.000 0.847 37 Q CB -0.200 28.569 28.738 0.051 0.000 0.903 37 Q HN 0.912 nan 8.270 nan 0.000 0.433 38 E N -0.352 119.630 120.200 -0.364 0.000 2.049 38 E HA -0.219 4.131 4.350 0.000 0.000 0.198 38 E C 1.827 178.224 176.600 -0.337 0.000 1.007 38 E CA 1.564 57.800 56.400 -0.275 0.000 0.809 38 E CB -0.272 29.340 29.700 -0.146 0.000 0.749 38 E HN 0.458 nan 8.360 nan 0.000 0.450 39 L N 0.515 121.424 121.223 -0.525 0.000 2.083 39 L HA -0.179 4.161 4.340 0.000 0.000 0.209 39 L C 2.871 179.566 176.870 -0.292 0.000 1.083 39 L CA 1.465 56.108 54.840 -0.328 0.000 0.752 39 L CB -0.509 41.327 42.059 -0.373 0.000 0.899 39 L HN 0.195 nan 8.230 nan 0.000 0.433 40 K N 0.215 120.309 120.400 -0.510 0.000 2.057 40 K HA -0.196 4.124 4.320 0.000 0.000 0.207 40 K C 1.667 178.047 176.600 -0.366 0.000 1.049 40 K CA 1.671 57.559 56.287 -0.665 0.000 0.931 40 K CB 0.048 32.097 32.500 -0.752 0.000 0.714 40 K HN 0.196 nan 8.250 nan 0.000 0.440 41 D N 0.262 120.483 120.400 -0.299 0.000 2.144 41 D HA -0.140 4.500 4.640 0.000 0.000 0.199 41 D C 1.920 178.043 176.300 -0.295 0.000 0.984 41 D CA 1.602 55.454 54.000 -0.246 0.000 0.834 41 D CB -0.246 40.424 40.800 -0.217 0.000 0.955 41 D HN 0.342 nan 8.370 nan 0.000 0.465 42 S N -0.668 114.817 115.700 -0.358 0.000 2.469 42 S HA 0.051 4.521 4.470 0.000 0.000 0.238 42 S C 1.737 176.178 174.600 -0.265 0.000 0.998 42 S CA 1.174 59.091 58.200 -0.472 0.000 0.957 42 S CB -0.072 62.861 63.200 -0.446 0.000 0.764 42 S HN 0.360 nan 8.310 nan 0.000 0.514 43 G N 0.498 109.199 108.800 -0.164 0.000 2.131 43 G HA2 -0.222 3.739 3.960 0.000 0.000 0.223 43 G HA3 -0.222 3.739 3.960 0.000 0.000 0.223 43 G C -0.035 174.872 174.900 0.011 0.000 0.990 43 G CA 0.145 45.200 45.100 -0.075 0.000 0.671 43 G HN 0.504 nan 8.290 nan 0.000 0.521 44 M N -0.711 118.917 119.600 0.046 0.000 2.202 44 M HA 0.429 4.909 4.480 0.000 0.000 0.316 44 M C 1.890 178.303 176.300 0.188 0.000 1.138 44 M CA -0.122 55.245 55.300 0.111 0.000 1.151 44 M CB 0.549 33.222 32.600 0.121 0.000 1.422 44 M HN 0.142 nan 8.290 nan 0.000 0.471 45 R N -0.420 120.117 120.500 0.061 0.000 2.173 45 R HA 0.095 4.435 4.340 0.000 0.000 0.208 45 R C 0.436 176.529 176.300 -0.344 0.000 1.035 45 R CA 0.277 56.328 56.100 -0.082 0.000 1.004 45 R CB 0.202 30.467 30.300 -0.058 0.000 0.917 45 R HN 0.554 nan 8.270 nan 0.000 0.462 46 S N 0.591 116.195 115.700 -0.160 0.000 2.430 46 S HA 0.122 4.592 4.470 0.000 0.000 0.289 46 S C -0.152 174.411 174.600 -0.062 0.000 1.143 46 S CA -0.573 57.529 58.200 -0.163 0.000 1.067 46 S CB 0.232 63.391 63.200 -0.069 0.000 0.964 46 S HN 0.336 nan 8.310 nan 0.000 0.485 47 H N 2.905 121.907 119.070 -0.114 0.000 2.475 47 H HA 0.338 4.895 4.556 0.000 0.000 0.276 47 H C -0.024 175.073 175.328 -0.386 0.000 1.126 47 H CA -0.636 55.226 56.048 -0.310 0.000 1.023 47 H CB 0.469 30.079 29.762 -0.253 0.000 1.669 47 H HN 0.451 nan 8.280 nan 0.000 0.573 48 V N -1.563 118.301 119.914 -0.083 0.000 2.823 48 V HA 0.623 4.743 4.120 0.000 0.000 0.312 48 V C -1.256 174.928 176.094 0.149 0.000 1.072 48 V CA -0.941 61.363 62.300 0.007 0.000 0.937 48 V CB 2.177 34.062 31.823 0.103 0.000 1.013 48 V HN 0.414 nan 8.190 nan 0.000 0.430 49 W N 1.594 122.899 121.300 0.009 0.000 3.146 49 W HA 0.792 5.452 4.660 0.000 0.000 0.319 49 W C -0.310 176.223 176.519 0.023 0.000 1.258 49 W CA -1.640 55.715 57.345 0.017 0.000 1.189 49 W CB 0.986 30.452 29.460 0.011 0.000 1.412 49 W HN 1.035 nan 8.180 nan 0.000 0.567 50 G N 3.895 112.780 108.800 0.142 0.000 2.977 50 G HA2 0.264 4.225 3.960 0.000 0.000 0.306 50 G HA3 0.264 4.225 3.960 0.000 0.000 0.306 50 G C -0.135 174.636 174.900 -0.215 0.000 0.885 50 G CA -0.602 44.492 45.100 -0.008 0.000 1.649 50 G HN 0.562 nan 8.290 nan 0.000 0.514 51 N N 0.862 119.375 118.700 -0.312 0.000 2.530 51 N HA 0.135 4.875 4.740 0.000 0.000 0.277 51 N C -0.195 175.143 175.510 -0.286 0.000 1.168 51 N CA -0.521 52.225 53.050 -0.505 0.000 0.979 51 N CB 1.838 40.016 38.487 -0.516 0.000 1.141 51 N HN -0.049 nan 8.380 nan 0.000 0.459 52 V N 1.539 121.260 119.914 -0.322 0.000 2.508 52 V HA 0.060 4.181 4.120 0.000 0.000 0.281 52 V C 0.665 176.684 176.094 -0.125 0.000 1.041 52 V CA -0.221 61.920 62.300 -0.266 0.000 1.016 52 V CB 0.084 31.628 31.823 -0.465 0.000 0.984 52 V HN 0.625 nan 8.190 nan 0.000 0.478 53 K N 5.504 125.858 120.400 -0.076 0.000 2.598 53 K HA 0.535 4.855 4.320 0.000 0.000 0.226 53 K C -0.935 175.665 176.600 -0.000 0.000 1.156 53 K CA -0.196 56.080 56.287 -0.018 0.000 1.122 53 K CB 0.470 32.967 32.500 -0.006 0.000 1.739 53 K HN 0.420 nan 8.250 nan 0.000 0.472 54 L N 0.476 121.708 121.223 0.016 0.000 2.482 54 L HA 0.359 4.700 4.340 0.000 0.000 0.263 54 L C -1.757 175.147 176.870 0.058 0.000 0.957 54 L CA -0.601 54.261 54.840 0.037 0.000 0.836 54 L CB 2.047 44.132 42.059 0.044 0.000 1.324 54 L HN 0.127 nan 8.230 nan 0.000 0.406 55 D N 1.549 121.979 120.400 0.049 0.000 2.339 55 D HA 0.283 4.924 4.640 0.000 0.000 0.241 55 D C 0.888 177.217 176.300 0.048 0.000 1.183 55 D CA 0.440 54.468 54.000 0.047 0.000 0.859 55 D CB 1.309 42.131 40.800 0.036 0.000 1.067 55 D HN 0.681 nan 8.370 nan 0.000 0.484 56 T N -0.324 114.260 114.554 0.051 0.000 3.107 56 T HA 0.039 4.389 4.350 0.000 0.000 0.249 56 T C 0.697 175.402 174.700 0.010 0.000 1.096 56 T CA -0.315 61.810 62.100 0.042 0.000 1.012 56 T CB -0.443 68.453 68.868 0.046 0.000 0.977 56 T HN 0.286 nan 8.240 nan 0.000 0.527 57 T N 2.564 117.121 114.554 0.006 0.000 2.822 57 T HA 0.382 4.732 4.350 0.000 0.000 0.288 57 T C 1.570 176.263 174.700 -0.011 0.000 0.991 57 T CA 0.702 62.796 62.100 -0.009 0.000 1.176 57 T CB -0.107 68.760 68.868 -0.002 0.000 0.951 57 T HN 0.767 nan 8.240 nan 0.000 0.526 58 G N 2.342 111.125 108.800 -0.028 0.000 2.168 58 G HA2 -0.261 3.699 3.960 0.000 0.000 0.263 58 G HA3 -0.261 3.699 3.960 0.000 0.000 0.263 58 G C 0.754 175.646 174.900 -0.014 0.000 0.977 58 G CA 0.164 45.248 45.100 -0.026 0.000 0.659 58 G HN 0.629 nan 8.290 nan 0.000 0.533 59 L N -0.272 120.948 121.223 -0.006 0.000 2.313 59 L HA 0.419 4.760 4.340 0.000 0.000 0.214 59 L C 1.432 178.316 176.870 0.022 0.000 1.119 59 L CA 1.195 56.051 54.840 0.027 0.000 0.809 59 L CB 0.052 42.145 42.059 0.056 0.000 0.933 59 L HN 0.459 nan 8.230 nan 0.000 0.449 60 I N -1.371 119.162 120.570 -0.062 0.000 2.608 60 I HA 0.211 4.382 4.170 0.000 0.000 0.295 60 I C -0.501 175.518 176.117 -0.164 0.000 1.049 60 I CA -1.141 60.059 61.300 -0.166 0.000 1.063 60 I CB 1.643 39.400 38.000 -0.405 0.000 1.248 60 I HN -0.216 nan 8.210 nan 0.000 0.424 61 D N 4.051 124.359 120.400 -0.153 0.000 2.506 61 D HA -0.028 4.612 4.640 0.000 0.000 0.234 61 D C 1.189 177.393 176.300 -0.160 0.000 1.143 61 D CA 0.271 54.197 54.000 -0.123 0.000 0.871 61 D CB 0.937 41.679 40.800 -0.097 0.000 1.190 61 D HN 0.485 nan 8.370 nan 0.000 0.459 62 R N 2.525 122.945 120.500 -0.134 0.000 2.096 62 R HA -0.214 4.126 4.340 0.000 0.000 0.240 62 R C 1.288 177.463 176.300 -0.209 0.000 1.139 62 R CA 1.550 57.553 56.100 -0.162 0.000 0.952 62 R CB 0.099 30.324 30.300 -0.125 0.000 0.854 62 R HN 0.309 nan 8.270 nan 0.000 0.436 63 K N -0.491 119.815 120.400 -0.157 0.000 2.365 63 K HA -0.008 4.313 4.320 0.000 0.000 0.199 63 K C 1.775 178.322 176.600 -0.088 0.000 1.045 63 K CA 0.704 56.905 56.287 -0.142 0.000 0.962 63 K CB 0.389 32.859 32.500 -0.051 0.000 0.759 63 K HN 0.067 nan 8.250 nan 0.000 0.469 64 V N -0.180 119.660 119.914 -0.123 0.000 2.374 64 V HA -0.112 4.008 4.120 0.000 0.000 0.241 64 V C 1.869 177.852 176.094 -0.184 0.000 1.034 64 V CA 1.027 63.258 62.300 -0.115 0.000 1.037 64 V CB 0.177 31.846 31.823 -0.256 0.000 0.682 64 V HN 0.084 nan 8.190 nan 0.000 0.463 65 V N 2.241 121.979 119.914 -0.293 0.000 2.809 65 V HA -0.178 3.942 4.120 0.000 0.000 0.256 65 V C 2.751 178.635 176.094 -0.350 0.000 1.080 65 V CA 1.989 64.099 62.300 -0.316 0.000 1.102 65 V CB -0.669 30.978 31.823 -0.293 0.000 0.705 65 V HN 0.710 nan 8.190 nan 0.000 0.475 66 R N -1.053 119.159 120.500 -0.480 0.000 2.200 66 R HA -0.148 4.192 4.340 0.000 0.000 0.234 66 R C 1.803 177.563 176.300 -0.900 0.000 1.127 66 R CA 2.087 57.710 56.100 -0.794 0.000 0.989 66 R CB -0.714 28.891 30.300 -1.158 0.000 0.869 66 R HN 0.481 nan 8.270 nan 0.000 0.459 67 F N 0.954 120.649 119.950 -0.426 0.000 2.743 67 F HA 0.315 4.842 4.527 0.000 0.000 0.297 67 F C 0.971 176.618 175.800 -0.255 0.000 1.131 67 F CA 0.128 57.971 58.000 -0.261 0.000 1.426 67 F CB 0.113 39.022 39.000 -0.153 0.000 1.116 67 F HN -0.099 nan 8.300 nan 0.000 0.583 68 M N -0.145 119.356 119.600 -0.165 0.000 2.363 68 M HA 0.302 4.782 4.480 0.000 0.000 0.343 68 M C 0.534 176.661 176.300 -0.290 0.000 1.165 68 M CA -0.624 54.567 55.300 -0.182 0.000 1.046 68 M CB 1.590 34.080 32.600 -0.183 0.000 1.648 68 M HN -0.029 nan 8.290 nan 0.000 0.452 69 S N 0.105 115.669 115.700 -0.227 0.000 2.713 69 S HA 0.278 4.748 4.470 0.000 0.000 0.277 69 S C 0.365 174.887 174.600 -0.130 0.000 1.168 69 S CA -0.743 57.371 58.200 -0.144 0.000 0.994 69 S CB 0.835 64.034 63.200 -0.003 0.000 1.054 69 S HN 0.657 nan 8.310 nan 0.000 0.555 70 D N 0.932 121.264 120.400 -0.113 0.000 2.144 70 D HA -0.003 4.637 4.640 0.000 0.000 0.199 70 D C 2.182 178.170 176.300 -0.521 0.000 0.984 70 D CA 1.632 55.392 54.000 -0.399 0.000 0.834 70 D CB -0.900 39.690 40.800 -0.350 0.000 0.955 70 D HN 0.651 nan 8.370 nan 0.000 0.465 71 A N 0.492 123.206 122.820 -0.176 0.000 1.883 71 A HA -0.185 4.136 4.320 0.000 0.000 0.217 71 A C 2.450 180.023 177.584 -0.018 0.000 1.186 71 A CA 1.962 53.983 52.037 -0.026 0.000 0.624 71 A CB -0.621 18.403 19.000 0.039 0.000 0.822 71 A HN 0.171 nan 8.150 nan 0.000 0.444 72 S N -0.453 115.222 115.700 -0.042 0.000 2.383 72 S HA -0.056 4.415 4.470 0.000 0.000 0.227 72 S C 1.788 176.404 174.600 0.027 0.000 1.026 72 S CA 1.227 59.433 58.200 0.011 0.000 0.981 72 S CB -0.459 62.736 63.200 -0.008 0.000 0.818 72 S HN 0.530 nan 8.310 nan 0.000 0.472 73 I N 0.450 120.954 120.570 -0.111 0.000 2.127 73 I HA -0.232 3.938 4.170 0.000 0.000 0.241 73 I C 2.030 178.188 176.117 0.069 0.000 1.075 73 I CA 1.399 62.637 61.300 -0.103 0.000 1.334 73 I CB -0.430 37.404 38.000 -0.276 0.000 1.040 73 I HN 0.275 nan 8.210 nan 0.000 0.405 74 Y N 0.705 121.047 120.300 0.069 0.000 2.181 74 Y HA -0.164 4.386 4.550 0.001 0.000 0.288 74 Y C 2.637 178.580 175.900 0.071 0.000 1.146 74 Y CA 0.735 58.869 58.100 0.057 0.000 1.164 74 Y CB -1.389 37.081 38.460 0.017 0.000 0.982 74 Y HN 0.120 nan 8.280 nan 0.000 0.515 75 A N -0.441 122.511 122.820 0.220 0.000 1.933 75 A HA -0.191 4.129 4.320 0.000 0.000 0.218 75 A C 2.184 179.858 177.584 0.149 0.000 1.175 75 A CA 1.320 53.440 52.037 0.139 0.000 0.628 75 A CB -1.302 17.761 19.000 0.106 0.000 0.814 75 A HN 0.442 nan 8.150 nan 0.000 0.444 76 F N 0.616 120.617 119.950 0.085 0.000 2.075 76 F HA -0.142 4.385 4.527 0.000 0.000 0.297 76 F C 1.970 177.859 175.800 0.147 0.000 1.113 76 F CA 1.853 59.947 58.000 0.156 0.000 1.218 76 F CB -0.222 38.847 39.000 0.116 0.000 0.984 76 F HN 0.138 nan 8.300 nan 0.000 0.472 77 L N -0.700 120.719 121.223 0.327 0.000 2.046 77 L HA -0.245 4.095 4.340 0.000 0.000 0.208 77 L C 2.503 179.407 176.870 0.055 0.000 1.077 77 L CA 1.428 56.386 54.840 0.197 0.000 0.747 77 L CB -1.014 41.176 42.059 0.219 0.000 0.896 77 L HN 0.099 nan 8.230 nan 0.000 0.432 78 S N -0.336 115.391 115.700 0.045 0.000 2.368 78 S HA -0.235 4.235 4.470 0.000 0.000 0.225 78 S C 1.937 176.473 174.600 -0.107 0.000 1.030 78 S CA 1.659 59.847 58.200 -0.020 0.000 0.999 78 S CB -0.243 62.951 63.200 -0.009 0.000 0.844 78 S HN 0.361 nan 8.310 nan 0.000 0.459 79 M N 1.275 120.754 119.600 -0.203 0.000 2.175 79 M HA -0.097 4.383 4.480 0.000 0.000 0.264 79 M C 1.973 177.988 176.300 -0.475 0.000 1.063 79 M CA 1.355 56.390 55.300 -0.442 0.000 1.119 79 M CB -0.138 31.988 32.600 -0.789 0.000 1.377 79 M HN 0.260 nan 8.290 nan 0.000 0.415 80 E N -0.084 119.928 120.200 -0.313 0.000 2.038 80 E HA -0.275 4.075 4.350 0.000 0.000 0.195 80 E C 2.016 178.558 176.600 -0.096 0.000 1.000 80 E CA 1.762 58.070 56.400 -0.153 0.000 0.803 80 E CB -0.225 29.442 29.700 -0.055 0.000 0.750 80 E HN 0.665 nan 8.360 nan 0.000 0.448 81 Q N 0.056 119.818 119.800 -0.065 0.000 2.096 81 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 81 Q C 2.189 178.171 176.000 -0.029 0.000 0.982 81 Q CA 1.502 57.290 55.803 -0.026 0.000 0.850 81 Q CB -0.190 28.541 28.738 -0.011 0.000 0.901 81 Q HN 0.239 nan 8.270 nan 0.000 0.422 82 A N 0.564 123.347 122.820 -0.063 0.000 1.930 82 A HA -0.132 4.189 4.320 0.000 0.000 0.217 82 A C 2.010 179.590 177.584 -0.006 0.000 1.175 82 A CA 0.923 52.944 52.037 -0.026 0.000 0.627 82 A CB -0.485 18.499 19.000 -0.027 0.000 0.815 82 A HN 0.291 nan 8.150 nan 0.000 0.443 83 I N -0.276 120.242 120.570 -0.086 0.000 2.226 83 I HA -0.272 3.898 4.170 0.000 0.000 0.245 83 I C 2.946 179.054 176.117 -0.016 0.000 1.100 83 I CA 1.101 62.342 61.300 -0.097 0.000 1.374 83 I CB -0.236 37.574 38.000 -0.316 0.000 1.057 83 I HN 0.354 nan 8.210 nan 0.000 0.413 84 A N 0.053 122.869 122.820 -0.006 0.000 1.898 84 A HA -0.269 4.051 4.320 0.000 0.000 0.216 84 A C 1.988 179.593 177.584 0.036 0.000 1.181 84 A CA 2.110 54.162 52.037 0.025 0.000 0.620 84 A CB -0.647 18.368 19.000 0.025 0.000 0.819 84 A HN 0.407 nan 8.150 nan 0.000 0.442 85 D N -0.021 120.406 120.400 0.044 0.000 2.144 85 D HA -0.037 4.603 4.640 0.000 0.000 0.199 85 D C 1.873 178.228 176.300 0.091 0.000 0.984 85 D CA 1.491 55.539 54.000 0.079 0.000 0.834 85 D CB -0.164 40.710 40.800 0.123 0.000 0.955 85 D HN 0.341 nan 8.370 nan 0.000 0.465 86 A N -0.743 122.124 122.820 0.078 0.000 2.206 86 A HA 0.360 4.680 4.320 0.000 0.000 0.211 86 A C 1.757 179.375 177.584 0.057 0.000 1.158 86 A CA 1.094 53.173 52.037 0.070 0.000 0.761 86 A CB -0.600 18.421 19.000 0.036 0.000 0.801 86 A HN 0.448 nan 8.150 nan 0.000 0.473 87 G N -1.398 107.434 108.800 0.054 0.000 2.246 87 G HA2 -0.162 3.798 3.960 0.000 0.000 0.273 87 G HA3 -0.162 3.798 3.960 0.000 0.000 0.273 87 G C -0.287 174.659 174.900 0.076 0.000 1.055 87 G CA 0.244 45.376 45.100 0.053 0.000 0.851 87 G HN 0.370 nan 8.290 nan 0.000 0.500 88 L N 2.037 123.319 121.223 0.099 0.000 2.255 88 L HA 0.574 4.915 4.340 0.000 0.000 0.289 88 L C 1.218 178.237 176.870 0.248 0.000 1.046 88 L CA -0.361 54.583 54.840 0.174 0.000 0.816 88 L CB 1.009 43.169 42.059 0.168 0.000 1.197 88 L HN 0.531 nan 8.230 nan 0.000 0.427 89 S N 4.401 120.228 115.700 0.212 0.000 2.593 89 S HA 0.381 4.852 4.470 0.000 0.000 0.269 89 S C -1.716 173.013 174.600 0.214 0.000 1.334 89 S CA -0.937 57.372 58.200 0.182 0.000 1.015 89 S CB 0.593 63.847 63.200 0.091 0.000 0.912 89 S HN 0.480 nan 8.310 nan 0.000 0.541 90 P HA -0.168 nan 4.420 nan 0.000 0.216 90 P C 1.274 178.394 177.300 -0.301 0.000 1.154 90 P CA 1.383 64.350 63.100 -0.222 0.000 0.865 90 P CB -0.053 31.583 31.700 -0.107 0.000 0.789 91 E N -0.573 119.561 120.200 -0.110 0.000 2.204 91 E HA -0.123 4.227 4.350 0.000 0.000 0.195 91 E C 1.938 178.506 176.600 -0.053 0.000 0.990 91 E CA 1.398 57.748 56.400 -0.083 0.000 0.821 91 E CB -0.904 28.778 29.700 -0.031 0.000 0.750 91 E HN 0.274 nan 8.360 nan 0.000 0.477 92 A N 0.726 123.555 122.820 0.015 0.000 1.975 92 A HA -0.076 4.245 4.320 0.000 0.000 0.215 92 A C 1.866 179.543 177.584 0.156 0.000 1.170 92 A CA 1.091 53.192 52.037 0.106 0.000 0.656 92 A CB -0.388 18.716 19.000 0.174 0.000 0.821 92 A HN 0.422 nan 8.150 nan 0.000 0.449 93 Y N -1.744 118.606 120.300 0.083 0.000 2.467 93 Y HA 0.438 4.989 4.550 0.001 0.000 0.259 93 Y C 0.724 176.668 175.900 0.074 0.000 1.084 93 Y CA -0.615 57.553 58.100 0.114 0.000 1.275 93 Y CB -0.131 38.469 38.460 0.234 0.000 1.208 93 Y HN 0.159 nan 8.280 nan 0.000 0.511 94 Q N 1.931 121.423 119.800 -0.514 0.000 2.306 94 Q HA 0.188 4.528 4.340 0.000 0.000 0.241 94 Q C -0.437 175.381 176.000 -0.304 0.000 0.948 94 Q CA -0.149 55.410 55.803 -0.408 0.000 0.886 94 Q CB 0.564 28.993 28.738 -0.515 0.000 1.227 94 Q HN 0.529 nan 8.270 nan 0.000 0.457 95 N N 1.201 119.634 118.700 -0.446 0.000 2.716 95 N HA -0.225 4.515 4.740 0.000 0.000 0.250 95 N C -1.051 174.166 175.510 -0.488 0.000 1.033 95 N CA 0.207 52.742 53.050 -0.859 0.000 0.727 95 N CB -0.699 37.494 38.487 -0.490 0.000 0.950 95 N HN 0.426 nan 8.380 nan 0.000 0.541 96 N N -0.385 118.168 118.700 -0.245 0.000 2.491 96 N HA 0.302 5.043 4.740 0.000 0.000 0.274 96 N C -2.131 173.427 175.510 0.080 0.000 1.023 96 N CA -2.283 50.748 53.050 -0.032 0.000 0.902 96 N CB 1.615 40.102 38.487 0.000 0.000 1.267 96 N HN -0.216 nan 8.380 nan 0.000 0.503 97 P HA -0.023 nan 4.420 nan 0.000 0.221 97 P C 0.725 178.062 177.300 0.062 0.000 1.145 97 P CA 0.909 64.078 63.100 0.116 0.000 0.795 97 P CB 0.398 32.152 31.700 0.089 0.000 0.775 98 R N -0.834 119.687 120.500 0.034 0.000 2.320 98 R HA 0.166 4.506 4.340 0.000 0.000 0.211 98 R C -0.023 176.259 176.300 -0.030 0.000 0.931 98 R CA 0.133 56.227 56.100 -0.010 0.000 1.071 98 R CB -0.292 29.988 30.300 -0.033 0.000 1.025 98 R HN 0.157 nan 8.270 nan 0.000 0.495 99 V N 0.145 120.074 119.914 0.026 0.000 2.444 99 V HA 0.639 4.759 4.120 0.000 0.000 0.294 99 V C 0.465 176.616 176.094 0.095 0.000 1.022 99 V CA -0.796 61.535 62.300 0.051 0.000 0.850 99 V CB 1.757 33.666 31.823 0.142 0.000 0.992 99 V HN 0.277 nan 8.190 nan 0.000 0.426 100 G N 3.678 112.514 108.800 0.059 0.000 3.042 100 G HA2 0.791 4.751 3.960 0.000 0.000 0.278 100 G HA3 0.791 4.751 3.960 0.000 0.000 0.278 100 G C -1.750 173.199 174.900 0.083 0.000 1.371 100 G CA -0.641 44.484 45.100 0.041 0.000 1.009 100 G HN 0.537 nan 8.290 nan 0.000 0.523 101 L N 0.494 121.709 121.223 -0.012 0.000 2.528 101 L HA 0.589 4.929 4.340 0.000 0.000 0.267 101 L C -1.516 175.264 176.870 -0.149 0.000 0.961 101 L CA -0.505 54.329 54.840 -0.010 0.000 0.866 101 L CB 1.332 43.396 42.059 0.009 0.000 1.248 101 L HN 0.512 nan 8.230 nan 0.000 0.404 102 I N 4.981 125.471 120.570 -0.133 0.000 2.466 102 I HA 0.660 4.830 4.170 0.000 0.000 0.279 102 I C -0.250 175.840 176.117 -0.046 0.000 1.033 102 I CA -0.297 60.903 61.300 -0.168 0.000 1.123 102 I CB 1.788 39.666 38.000 -0.203 0.000 1.237 102 I HN 0.709 nan 8.210 nan 0.000 0.460 103 A N 4.278 127.094 122.820 -0.007 0.000 2.547 103 A HA 0.951 5.272 4.320 0.000 0.000 0.297 103 A C -0.591 177.025 177.584 0.052 0.000 1.056 103 A CA -0.404 51.646 52.037 0.021 0.000 0.688 103 A CB 1.833 20.839 19.000 0.010 0.000 1.282 103 A HN 0.750 nan 8.150 nan 0.000 0.400 104 G N -0.195 108.640 108.800 0.058 0.000 2.870 104 G HA2 0.866 4.826 3.960 0.000 0.000 0.299 104 G HA3 0.866 4.826 3.960 0.000 0.000 0.299 104 G C -0.483 174.454 174.900 0.061 0.000 1.324 104 G CA 0.165 45.306 45.100 0.070 0.000 0.808 104 G HN 1.967 nan 8.290 nan 0.000 0.535 105 S N -2.299 113.439 115.700 0.064 0.000 2.618 105 S HA 0.653 5.123 4.470 0.000 0.000 0.277 105 S C 0.996 175.632 174.600 0.060 0.000 1.138 105 S CA 0.352 58.586 58.200 0.057 0.000 0.844 105 S CB 1.380 64.616 63.200 0.059 0.000 1.127 105 S HN 1.526 nan 8.310 nan 0.000 0.474 106 G N 0.020 108.850 108.800 0.050 0.000 2.403 106 G HA2 0.280 4.240 3.960 0.000 0.000 0.216 106 G HA3 0.280 4.240 3.960 0.000 0.000 0.216 106 G C 0.975 175.921 174.900 0.077 0.000 1.154 106 G CA 0.563 45.699 45.100 0.059 0.000 0.784 106 G HN 1.197 nan 8.290 nan 0.000 0.538 107 G N -1.135 107.711 108.800 0.077 0.000 2.944 107 G HA2 0.438 4.398 3.960 0.000 0.000 0.220 107 G HA3 0.438 4.398 3.960 0.000 0.000 0.220 107 G C 1.130 176.071 174.900 0.069 0.000 1.100 107 G CA 0.851 45.999 45.100 0.081 0.000 0.780 107 G HN 1.147 nan 8.290 nan 0.000 0.539 108 G N 0.219 109.059 108.800 0.067 0.000 2.557 108 G HA2 -0.204 3.756 3.960 0.000 0.000 0.292 108 G HA3 -0.204 3.756 3.960 0.000 0.000 0.292 108 G C 0.383 175.329 174.900 0.076 0.000 1.162 108 G CA 0.707 45.848 45.100 0.068 0.000 0.964 108 G HN 1.382 nan 8.290 nan 0.000 0.541 109 S N 1.637 117.392 115.700 0.092 0.000 2.389 109 S HA 0.645 5.115 4.470 0.000 0.000 0.201 109 S C -1.137 173.524 174.600 0.102 0.000 1.422 109 S CA -0.019 58.255 58.200 0.124 0.000 1.216 109 S CB 1.681 65.015 63.200 0.223 0.000 1.130 109 S HN 0.287 nan 8.310 nan 0.000 0.465 110 P HA -0.170 nan 4.420 nan 0.000 0.216 110 P C 1.527 178.780 177.300 -0.078 0.000 1.154 110 P CA 0.925 64.012 63.100 -0.022 0.000 0.865 110 P CB 0.114 31.782 31.700 -0.054 0.000 0.789 111 R N -1.041 119.388 120.500 -0.118 0.000 2.083 111 R HA -0.147 4.193 4.340 0.000 0.000 0.237 111 R C 1.947 178.109 176.300 -0.230 0.000 1.137 111 R CA 1.805 57.750 56.100 -0.259 0.000 0.951 111 R CB -0.924 29.163 30.300 -0.354 0.000 0.851 111 R HN 0.126 nan 8.270 nan 0.000 0.434 112 F N 0.547 120.517 119.950 0.033 0.000 2.512 112 F HA 0.063 4.591 4.527 0.001 0.000 0.296 112 F C 2.468 178.356 175.800 0.147 0.000 1.110 112 F CA 0.629 58.700 58.000 0.118 0.000 1.446 112 F CB 0.013 39.050 39.000 0.062 0.000 1.092 112 F HN 0.106 nan 8.300 nan 0.000 0.554 113 Q N 0.017 119.945 119.800 0.213 0.000 2.030 113 Q HA -0.190 4.151 4.340 0.000 0.000 0.204 113 Q C 2.402 178.460 176.000 0.097 0.000 0.986 113 Q CA 2.025 57.907 55.803 0.132 0.000 0.843 113 Q CB -0.590 28.194 28.738 0.075 0.000 0.904 113 Q HN 0.241 nan 8.270 nan 0.000 0.420 114 V N 0.679 120.623 119.914 0.050 0.000 2.287 114 V HA -0.265 3.856 4.120 0.000 0.000 0.248 114 V C 1.945 178.077 176.094 0.065 0.000 1.053 114 V CA 1.940 64.255 62.300 0.025 0.000 1.027 114 V CB -0.673 31.122 31.823 -0.046 0.000 0.646 114 V HN 0.345 nan 8.190 nan 0.000 0.447 115 F N 2.035 121.959 119.950 -0.042 0.000 2.069 115 F HA -0.121 4.406 4.527 0.000 0.000 0.298 115 F C 2.220 178.052 175.800 0.053 0.000 1.113 115 F CA 1.878 59.870 58.000 -0.014 0.000 1.214 115 F CB -1.029 37.933 39.000 -0.063 0.000 0.978 115 F HN 0.141 nan 8.300 nan 0.000 0.474 116 G N -0.164 108.666 108.800 0.051 0.000 2.476 116 G HA2 -0.318 3.642 3.960 0.000 0.000 0.218 116 G HA3 -0.318 3.642 3.960 0.000 0.000 0.218 116 G C 1.822 176.638 174.900 -0.139 0.000 1.164 116 G CA 1.248 46.314 45.100 -0.058 0.000 0.768 116 G HN 0.692 nan 8.290 nan 0.000 0.560 117 A N 1.073 123.852 122.820 -0.068 0.000 1.858 117 A HA -0.068 4.253 4.320 0.000 0.000 0.216 117 A C 2.132 179.659 177.584 -0.096 0.000 1.190 117 A CA 2.171 54.173 52.037 -0.058 0.000 0.617 117 A CB -0.536 18.455 19.000 -0.014 0.000 0.827 117 A HN 0.302 nan 8.150 nan 0.000 0.443 118 D N 0.235 120.565 120.400 -0.117 0.000 2.104 118 D HA -0.108 4.532 4.640 0.000 0.000 0.194 118 D C 2.232 178.418 176.300 -0.190 0.000 0.994 118 D CA 1.692 55.622 54.000 -0.117 0.000 0.830 118 D CB -0.608 40.144 40.800 -0.080 0.000 0.959 118 D HN 0.429 nan 8.370 nan 0.000 0.452 119 A N 0.686 123.278 122.820 -0.380 0.000 1.908 119 A HA -0.201 4.119 4.320 0.000 0.000 0.218 119 A C 2.170 179.637 177.584 -0.195 0.000 1.181 119 A CA 1.959 53.768 52.037 -0.380 0.000 0.627 119 A CB -0.560 18.030 19.000 -0.682 0.000 0.818 119 A HN 0.170 nan 8.150 nan 0.000 0.445 120 M N -0.484 119.019 119.600 -0.162 0.000 2.175 120 M HA -0.049 4.432 4.480 0.000 0.000 0.264 120 M C 1.773 178.034 176.300 -0.064 0.000 1.063 120 M CA 1.524 56.770 55.300 -0.091 0.000 1.119 120 M CB -0.358 32.201 32.600 -0.068 0.000 1.377 120 M HN 0.325 nan 8.290 nan 0.000 0.415 121 R N 0.025 120.487 120.500 -0.063 0.000 2.323 121 R HA 0.236 4.576 4.340 0.000 0.000 0.198 121 R C 1.068 177.347 176.300 -0.035 0.000 0.988 121 R CA 0.475 56.551 56.100 -0.040 0.000 1.041 121 R CB -0.509 29.773 30.300 -0.030 0.000 0.926 121 R HN 0.459 nan 8.270 nan 0.000 0.476 122 G N 0.432 109.204 108.800 -0.047 0.000 2.537 122 G HA2 0.186 4.146 3.960 0.000 0.000 0.297 122 G HA3 0.186 4.146 3.960 0.000 0.000 0.297 122 G C -1.602 173.283 174.900 -0.025 0.000 1.310 122 G CA -1.106 43.974 45.100 -0.034 0.000 1.027 122 G HN -0.063 nan 8.290 nan 0.000 0.505 123 P HA 0.004 nan 4.420 nan 0.000 0.229 123 P C 1.129 178.423 177.300 -0.009 0.000 1.160 123 P CA 0.633 63.728 63.100 -0.009 0.000 0.777 123 P CB 0.430 32.128 31.700 -0.003 0.000 0.814 124 R N -0.945 119.548 120.500 -0.012 0.000 2.308 124 R HA 0.190 4.531 4.340 0.000 0.000 0.202 124 R C 1.712 178.000 176.300 -0.019 0.000 0.898 124 R CA 0.656 56.750 56.100 -0.010 0.000 1.046 124 R CB -0.253 30.047 30.300 -0.000 0.000 1.026 124 R HN 0.164 nan 8.270 nan 0.000 0.512 125 G N 2.278 111.060 108.800 -0.031 0.000 2.690 125 G HA2 -0.397 3.564 3.960 0.000 0.000 0.334 125 G HA3 -0.397 3.564 3.960 0.000 0.000 0.334 125 G C 0.817 175.693 174.900 -0.040 0.000 1.250 125 G CA 0.589 45.666 45.100 -0.038 0.000 0.994 125 G HN 0.168 nan 8.290 nan 0.000 0.549 126 L N 1.480 122.686 121.223 -0.028 0.000 2.043 126 L HA -0.045 4.295 4.340 0.000 0.000 0.212 126 L C 2.911 179.771 176.870 -0.018 0.000 1.075 126 L CA 2.775 57.600 54.840 -0.024 0.000 0.752 126 L CB -0.817 41.231 42.059 -0.019 0.000 0.891 126 L HN 0.642 nan 8.230 nan 0.000 0.432 127 K N -1.239 119.154 120.400 -0.012 0.000 2.148 127 K HA -0.067 4.254 4.320 0.000 0.000 0.204 127 K C 2.038 178.650 176.600 0.021 0.000 1.050 127 K CA 1.141 57.427 56.287 -0.001 0.000 0.942 127 K CB -0.166 32.335 32.500 0.001 0.000 0.724 127 K HN 0.333 nan 8.250 nan 0.000 0.446 128 A N 1.124 123.950 122.820 0.010 0.000 1.897 128 A HA -0.073 4.247 4.320 0.000 0.000 0.215 128 A C 2.374 179.991 177.584 0.056 0.000 1.181 128 A CA 0.956 53.012 52.037 0.032 0.000 0.620 128 A CB -0.492 18.489 19.000 -0.032 0.000 0.821 128 A HN 0.030 nan 8.150 nan 0.000 0.443 129 V N -0.339 119.563 119.914 -0.020 0.000 2.255 129 V HA 0.108 4.229 4.120 0.000 0.000 0.247 129 V C 1.721 177.917 176.094 0.169 0.000 1.051 129 V CA 1.320 63.634 62.300 0.024 0.000 1.018 129 V CB -2.068 29.746 31.823 -0.014 0.000 0.641 129 V HN 1.333 nan 8.190 nan 0.000 0.445 130 G N 0.250 109.089 108.800 0.066 0.000 2.829 130 G HA2 -0.148 3.812 3.960 0.000 0.000 0.628 130 G HA3 -0.148 3.812 3.960 0.000 0.000 0.628 130 G C -1.557 173.280 174.900 -0.104 0.000 1.412 130 G CA -0.090 45.007 45.100 -0.004 0.000 0.864 130 G HN 0.356 nan 8.290 nan 0.000 0.544 131 P HA 0.183 nan 4.420 nan 0.000 0.253 131 P C 0.294 177.332 177.300 -0.436 0.000 1.260 131 P CA 0.878 63.724 63.100 -0.424 0.000 0.800 131 P CB -0.009 31.346 31.700 -0.576 0.000 1.162 132 Y N -1.705 118.598 120.300 0.004 0.000 2.481 132 Y HA 0.118 4.668 4.550 0.000 0.000 0.247 132 Y C 2.210 178.096 175.900 -0.024 0.000 1.151 132 Y CA -0.245 57.833 58.100 -0.036 0.000 1.238 132 Y CB -0.416 37.919 38.460 -0.207 0.000 1.179 132 Y HN -0.272 nan 8.280 nan 0.000 0.524 133 V N -1.254 118.741 119.914 0.136 0.000 2.548 133 V HA -0.188 3.933 4.120 0.000 0.000 0.249 133 V C 2.075 178.232 176.094 0.105 0.000 1.055 133 V CA 1.387 63.769 62.300 0.137 0.000 1.065 133 V CB -0.648 31.318 31.823 0.239 0.000 0.681 133 V HN 0.200 nan 8.190 nan 0.000 0.462 134 V N 1.236 121.209 119.914 0.099 0.000 2.295 134 V HA -0.258 3.863 4.120 0.000 0.000 0.246 134 V C 2.818 178.957 176.094 0.075 0.000 1.049 134 V CA 2.597 64.946 62.300 0.081 0.000 1.024 134 V CB -1.273 30.590 31.823 0.066 0.000 0.648 134 V HN 0.808 nan 8.190 nan 0.000 0.447 135 T N -1.946 112.668 114.554 0.101 0.000 2.962 135 T HA -0.159 4.191 4.350 0.000 0.000 0.270 135 T C 1.710 176.429 174.700 0.032 0.000 1.088 135 T CA 1.224 63.374 62.100 0.082 0.000 1.127 135 T CB -0.221 68.743 68.868 0.161 0.000 0.883 135 T HN 0.487 nan 8.240 nan 0.000 0.493 136 K N 1.117 121.506 120.400 -0.019 0.000 2.098 136 K HA 0.349 4.670 4.320 0.000 0.000 0.203 136 K C 2.705 179.311 176.600 0.011 0.000 1.051 136 K CA 0.938 57.152 56.287 -0.121 0.000 0.957 136 K CB -0.176 32.044 32.500 -0.467 0.000 0.738 136 K HN 0.392 nan 8.250 nan 0.000 0.447 137 A N 2.028 124.891 122.820 0.072 0.000 2.030 137 A HA 0.060 4.380 4.320 0.000 0.000 0.215 137 A C 1.293 178.925 177.584 0.080 0.000 1.164 137 A CA 0.015 52.120 52.037 0.115 0.000 0.697 137 A CB -0.442 18.643 19.000 0.142 0.000 0.827 137 A HN 0.344 nan 8.150 nan 0.000 0.457 138 M N -1.633 118.005 119.600 0.063 0.000 2.248 138 M HA 0.519 4.999 4.480 0.000 0.000 0.337 138 M C 0.906 177.238 176.300 0.053 0.000 1.121 138 M CA 0.397 55.729 55.300 0.053 0.000 1.155 138 M CB 0.689 33.316 32.600 0.045 0.000 1.514 138 M HN 0.044 nan 8.290 nan 0.000 0.452 139 A N 2.090 124.941 122.820 0.051 0.000 2.019 139 A HA -0.097 4.223 4.320 0.000 0.000 0.219 139 A C 1.956 179.574 177.584 0.058 0.000 1.164 139 A CA 1.868 53.937 52.037 0.054 0.000 0.644 139 A CB -0.902 18.128 19.000 0.050 0.000 0.805 139 A HN 1.006 nan 8.150 nan 0.000 0.449 140 S N -1.004 114.730 115.700 0.055 0.000 2.614 140 S HA 0.330 4.800 4.470 0.000 0.000 0.230 140 S C 1.549 176.180 174.600 0.052 0.000 0.952 140 S CA 0.504 58.742 58.200 0.062 0.000 0.949 140 S CB -0.201 63.039 63.200 0.067 0.000 0.786 140 S HN 0.537 nan 8.310 nan 0.000 0.478 141 G N 2.001 110.828 108.800 0.045 0.000 2.440 141 G HA2 -0.172 3.789 3.960 0.000 0.000 0.218 141 G HA3 -0.172 3.789 3.960 0.000 0.000 0.218 141 G C 1.277 176.199 174.900 0.037 0.000 1.154 141 G CA 1.144 46.264 45.100 0.034 0.000 0.767 141 G HN 0.477 nan 8.290 nan 0.000 0.552 142 V N 1.785 121.728 119.914 0.048 0.000 2.343 142 V HA -0.214 3.906 4.120 0.000 0.000 0.247 142 V C 3.281 179.412 176.094 0.063 0.000 1.051 142 V CA 2.469 64.803 62.300 0.058 0.000 1.036 142 V CB -0.477 31.381 31.823 0.059 0.000 0.654 142 V HN 0.630 nan 8.190 nan 0.000 0.451 143 S N 0.803 116.537 115.700 0.057 0.000 2.371 143 S HA -0.047 4.423 4.470 0.000 0.000 0.224 143 S C 2.110 176.740 174.600 0.050 0.000 1.029 143 S CA 1.101 59.331 58.200 0.050 0.000 0.978 143 S CB -0.463 62.767 63.200 0.050 0.000 0.833 143 S HN 0.538 nan 8.310 nan 0.000 0.466 144 A N 0.774 123.618 122.820 0.039 0.000 1.930 144 A HA -0.014 4.306 4.320 0.000 0.000 0.217 144 A C 2.363 179.950 177.584 0.004 0.000 1.175 144 A CA 1.375 53.420 52.037 0.013 0.000 0.627 144 A CB -1.407 17.589 19.000 -0.007 0.000 0.815 144 A HN 0.687 nan 8.150 nan 0.000 0.443 145 C N -0.607 118.708 119.300 0.025 0.000 2.456 145 C HA 0.155 4.615 4.460 0.000 0.000 0.279 145 C C 2.369 177.438 174.990 0.133 0.000 1.427 145 C CA 0.549 59.587 59.018 0.034 0.000 1.778 145 C CB -1.258 26.501 27.740 0.032 0.000 1.842 145 C HN 0.574 nan 8.230 nan 0.000 0.531 146 L N 0.010 121.346 121.223 0.189 0.000 2.362 146 L HA 0.133 4.473 4.340 0.000 0.000 0.204 146 L C 2.878 179.935 176.870 0.311 0.000 1.060 146 L CA 1.087 56.140 54.840 0.354 0.000 0.827 146 L CB -1.279 40.940 42.059 0.266 0.000 1.027 146 L HN 0.176 nan 8.230 nan 0.000 0.474 147 A N 0.641 123.557 122.820 0.160 0.000 1.917 147 A HA -0.218 4.103 4.320 0.000 0.000 0.219 147 A C 2.339 180.003 177.584 0.133 0.000 1.182 147 A CA 2.616 54.732 52.037 0.130 0.000 0.633 147 A CB -0.909 18.134 19.000 0.073 0.000 0.819 147 A HN 0.399 nan 8.150 nan 0.000 0.448 148 T N 0.241 114.842 114.554 0.078 0.000 2.639 148 T HA -0.062 4.288 4.350 0.000 0.000 0.261 148 T C -0.017 174.706 174.700 0.038 0.000 1.053 148 T CA 1.606 63.725 62.100 0.031 0.000 1.158 148 T CB -1.137 67.698 68.868 -0.056 0.000 0.863 148 T HN 0.510 nan 8.240 nan 0.000 0.413 149 P HA -0.013 nan 4.420 nan 0.000 0.217 149 P C 0.880 178.116 177.300 -0.106 0.000 1.150 149 P CA 1.104 64.165 63.100 -0.065 0.000 0.832 149 P CB -0.292 31.351 31.700 -0.095 0.000 0.787 150 F N 0.587 120.592 119.950 0.091 0.000 2.816 150 F HA 0.110 4.637 4.527 0.001 0.000 0.302 150 F C 1.046 176.902 175.800 0.092 0.000 1.178 150 F CA 0.311 58.368 58.000 0.095 0.000 1.421 150 F CB -0.630 38.357 39.000 -0.021 0.000 1.114 150 F HN -0.147 nan 8.300 nan 0.000 0.573 151 K N 0.324 120.829 120.400 0.176 0.000 3.096 151 K HA -0.202 4.119 4.320 0.000 0.000 0.266 151 K C -0.374 176.317 176.600 0.150 0.000 1.043 151 K CA 0.291 56.645 56.287 0.111 0.000 0.758 151 K CB -2.158 30.334 32.500 -0.014 0.000 1.260 151 K HN 0.177 nan 8.250 nan 0.000 0.481 152 I N 1.236 121.938 120.570 0.220 0.000 2.496 152 I HA 0.030 4.200 4.170 0.000 0.000 0.285 152 I C 1.978 178.282 176.117 0.311 0.000 1.080 152 I CA 0.334 61.770 61.300 0.228 0.000 1.404 152 I CB 0.431 38.538 38.000 0.178 0.000 1.403 152 I HN 0.250 nan 8.210 nan 0.000 0.539 153 H N 3.413 122.521 119.070 0.064 0.000 2.740 153 H HA 0.162 4.718 4.556 0.000 0.000 0.265 153 H C 1.338 176.684 175.328 0.030 0.000 0.978 153 H CA 0.085 56.156 56.048 0.039 0.000 1.198 153 H CB 1.434 31.215 29.762 0.030 0.000 1.467 153 H HN 0.765 nan 8.280 nan 0.000 0.511 154 G N 1.092 109.977 108.800 0.142 0.000 2.783 154 G HA2 0.211 4.172 3.960 0.000 0.000 0.182 154 G HA3 0.211 4.172 3.960 0.000 0.000 0.182 154 G C 0.160 175.077 174.900 0.028 0.000 1.516 154 G CA 0.081 45.221 45.100 0.067 0.000 1.079 154 G HN 0.114 nan 8.290 nan 0.000 0.573 155 V N -0.691 119.213 119.914 -0.016 0.000 2.872 155 V HA 0.442 4.562 4.120 0.000 0.000 0.307 155 V C -0.221 175.785 176.094 -0.146 0.000 1.072 155 V CA -0.260 61.991 62.300 -0.081 0.000 1.148 155 V CB 1.089 32.807 31.823 -0.174 0.000 0.954 155 V HN 0.757 nan 8.190 nan 0.000 0.490 156 N N 3.341 121.946 118.700 -0.158 0.000 2.699 156 N HA 0.502 5.242 4.740 0.000 0.000 0.271 156 N C -1.242 174.265 175.510 -0.006 0.000 1.216 156 N CA -0.575 52.414 53.050 -0.103 0.000 0.844 156 N CB 1.185 39.674 38.487 0.003 0.000 1.462 156 N HN 1.020 nan 8.380 nan 0.000 0.555 157 Y N -0.917 119.401 120.300 0.029 0.000 2.741 157 Y HA 0.664 5.214 4.550 0.000 0.000 0.339 157 Y C -1.403 174.514 175.900 0.028 0.000 1.226 157 Y CA -1.193 56.922 58.100 0.024 0.000 1.072 157 Y CB 0.285 38.757 38.460 0.019 0.000 1.331 157 Y HN 0.113 nan 8.280 nan 0.000 0.453 158 S N 2.227 118.121 115.700 0.323 0.000 2.472 158 S HA 0.698 5.168 4.470 0.000 0.000 0.303 158 S C -0.721 174.018 174.600 0.232 0.000 1.099 158 S CA -0.722 57.607 58.200 0.216 0.000 1.077 158 S CB 0.920 64.196 63.200 0.128 0.000 1.031 158 S HN 0.485 nan 8.310 nan 0.000 0.487 159 I N 2.281 122.972 120.570 0.201 0.000 2.499 159 I HA 0.458 4.629 4.170 0.000 0.000 0.296 159 I C 0.498 176.685 176.117 0.116 0.000 0.992 159 I CA -0.239 61.149 61.300 0.147 0.000 1.297 159 I CB 1.384 39.483 38.000 0.165 0.000 1.410 159 I HN 0.535 nan 8.210 nan 0.000 0.507 160 S N 3.269 119.025 115.700 0.093 0.000 2.672 160 S HA 0.576 5.046 4.470 0.000 0.000 0.291 160 S C -0.365 174.299 174.600 0.106 0.000 1.145 160 S CA -0.418 57.839 58.200 0.096 0.000 1.013 160 S CB 0.756 64.002 63.200 0.077 0.000 1.017 160 S HN 0.687 nan 8.310 nan 0.000 0.487 161 S N 3.139 118.926 115.700 0.146 0.000 2.612 161 S HA 0.645 5.115 4.470 0.000 0.000 0.203 161 S C 0.688 175.384 174.600 0.160 0.000 0.965 161 S CA -0.043 58.263 58.200 0.178 0.000 1.157 161 S CB -0.021 63.365 63.200 0.310 0.000 1.526 161 S HN 1.839 nan 8.310 nan 0.000 0.423 162 A N 0.918 123.811 122.820 0.122 0.000 5.318 162 A HA -0.357 3.963 4.320 0.000 0.000 0.329 162 A C 1.808 179.418 177.584 0.045 0.000 1.789 162 A CA 1.481 53.570 52.037 0.086 0.000 0.711 162 A CB -2.245 16.830 19.000 0.125 0.000 1.398 162 A HN 1.447 nan 8.150 nan 0.000 0.392 163 C N 0.067 119.386 119.300 0.031 0.000 2.422 163 C HA 0.289 4.749 4.460 0.000 0.000 0.286 163 C C 2.739 177.755 174.990 0.042 0.000 1.412 163 C CA 1.314 60.376 59.018 0.073 0.000 1.786 163 C CB -1.901 25.969 27.740 0.216 0.000 1.835 163 C HN 1.388 nan 8.230 nan 0.000 0.533 164 A N 0.692 123.528 122.820 0.027 0.000 2.348 164 A HA 0.126 4.446 4.320 0.000 0.000 0.224 164 A C 2.066 179.650 177.584 -0.001 0.000 1.227 164 A CA 1.076 53.077 52.037 -0.060 0.000 0.885 164 A CB -0.615 18.320 19.000 -0.110 0.000 0.933 164 A HN 0.585 nan 8.150 nan 0.000 0.506 165 T N 0.020 114.625 114.554 0.085 0.000 2.607 165 T HA -0.243 4.108 4.350 0.000 0.000 0.267 165 T C 2.088 176.845 174.700 0.095 0.000 1.049 165 T CA 2.755 64.934 62.100 0.132 0.000 1.162 165 T CB -0.891 68.036 68.868 0.098 0.000 0.863 165 T HN 0.714 nan 8.240 nan 0.000 0.424 166 S N 1.566 117.284 115.700 0.030 0.000 2.453 166 S HA 0.317 4.787 4.470 0.000 0.000 0.231 166 S C 2.402 176.982 174.600 -0.032 0.000 1.005 166 S CA 0.719 58.920 58.200 0.001 0.000 0.949 166 S CB -0.730 62.456 63.200 -0.024 0.000 0.774 166 S HN 0.824 nan 8.310 nan 0.000 0.510 167 A N 1.739 124.521 122.820 -0.063 0.000 1.897 167 A HA 0.018 4.338 4.320 0.000 0.000 0.215 167 A C 1.920 179.467 177.584 -0.062 0.000 1.181 167 A CA 1.285 53.260 52.037 -0.103 0.000 0.620 167 A CB -1.037 17.865 19.000 -0.163 0.000 0.821 167 A HN 0.689 nan 8.150 nan 0.000 0.443 168 H N -1.513 117.593 119.070 0.061 0.000 2.421 168 H HA -0.138 4.418 4.556 0.000 0.000 0.298 168 H C 2.204 177.535 175.328 0.004 0.000 1.087 168 H CA 1.226 57.336 56.048 0.103 0.000 1.330 168 H CB -0.152 29.693 29.762 0.139 0.000 1.388 168 H HN 0.545 nan 8.280 nan 0.000 0.526 169 C N 0.268 119.636 119.300 0.113 0.000 2.432 169 C HA -0.145 4.315 4.460 0.000 0.000 0.277 169 C C 2.686 177.643 174.990 -0.055 0.000 1.249 169 C CA 0.809 59.853 59.018 0.044 0.000 1.725 169 C CB -0.832 26.927 27.740 0.030 0.000 2.028 169 C HN 0.516 nan 8.230 nan 0.000 0.477 170 I N 1.154 121.660 120.570 -0.107 0.000 2.179 170 I HA -0.119 4.051 4.170 0.000 0.000 0.242 170 I C 2.728 178.658 176.117 -0.311 0.000 1.088 170 I CA 1.849 63.042 61.300 -0.177 0.000 1.357 170 I CB -0.885 37.016 38.000 -0.165 0.000 1.051 170 I HN 0.448 nan 8.210 nan 0.000 0.409 171 G N 0.313 108.780 108.800 -0.554 0.000 2.418 171 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 171 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 171 G C 1.413 175.931 174.900 -0.637 0.000 1.158 171 G CA 1.048 45.365 45.100 -1.305 0.000 0.771 171 G HN 0.315 nan 8.290 nan 0.000 0.545 172 N N 0.658 119.215 118.700 -0.238 0.000 2.166 172 N HA -0.005 4.735 4.740 0.000 0.000 0.186 172 N C 2.431 177.916 175.510 -0.043 0.000 1.019 172 N CA 1.291 54.333 53.050 -0.012 0.000 0.856 172 N CB -0.215 38.341 38.487 0.115 0.000 0.993 172 N HN 0.298 nan 8.380 nan 0.000 0.426 173 A N -0.080 122.678 122.820 -0.103 0.000 1.877 173 A HA -0.112 4.209 4.320 0.000 0.000 0.216 173 A C 2.344 179.864 177.584 -0.106 0.000 1.186 173 A CA 1.394 53.365 52.037 -0.110 0.000 0.620 173 A CB -0.924 17.997 19.000 -0.132 0.000 0.822 173 A HN 0.133 nan 8.150 nan 0.000 0.443 174 V N 0.190 120.021 119.914 -0.138 0.000 2.287 174 V HA -0.309 3.811 4.120 0.000 0.000 0.248 174 V C 2.435 178.506 176.094 -0.039 0.000 1.053 174 V CA 2.428 64.668 62.300 -0.100 0.000 1.027 174 V CB -0.904 30.843 31.823 -0.128 0.000 0.646 174 V HN 0.660 nan 8.190 nan 0.000 0.447 175 E N -0.623 119.569 120.200 -0.014 0.000 2.085 175 E HA -0.258 4.092 4.350 0.000 0.000 0.194 175 E C 2.394 179.009 176.600 0.025 0.000 0.994 175 E CA 1.217 57.642 56.400 0.042 0.000 0.801 175 E CB -0.179 29.577 29.700 0.092 0.000 0.743 175 E HN 0.553 nan 8.360 nan 0.000 0.453 176 Q N 0.358 120.162 119.800 0.008 0.000 2.096 176 Q HA -0.166 4.175 4.340 0.000 0.000 0.204 176 Q C 2.317 178.306 176.000 -0.018 0.000 0.982 176 Q CA 1.145 56.947 55.803 -0.000 0.000 0.850 176 Q CB -0.306 28.420 28.738 -0.020 0.000 0.901 176 Q HN 0.383 nan 8.270 nan 0.000 0.422 177 I N 0.900 121.448 120.570 -0.037 0.000 2.142 177 I HA -0.330 3.841 4.170 0.000 0.000 0.240 177 I C 2.535 178.642 176.117 -0.017 0.000 1.078 177 I CA 1.319 62.594 61.300 -0.042 0.000 1.343 177 I CB -0.201 37.764 38.000 -0.057 0.000 1.046 177 I HN 0.249 nan 8.210 nan 0.000 0.405 178 Q N 0.093 119.891 119.800 -0.003 0.000 2.135 178 Q HA -0.199 4.142 4.340 0.000 0.000 0.204 178 Q C 2.195 178.203 176.000 0.014 0.000 0.981 178 Q CA 1.376 57.186 55.803 0.012 0.000 0.856 178 Q CB -0.179 28.576 28.738 0.028 0.000 0.902 178 Q HN 0.531 nan 8.270 nan 0.000 0.425 179 L N -0.883 120.350 121.223 0.015 0.000 2.552 179 L HA 0.036 4.376 4.340 0.000 0.000 0.227 179 L C 1.257 178.133 176.870 0.010 0.000 1.146 179 L CA 0.501 55.351 54.840 0.017 0.000 0.858 179 L CB -0.204 41.869 42.059 0.023 0.000 0.969 179 L HN 0.455 nan 8.230 nan 0.000 0.451 180 G N 0.014 108.815 108.800 0.002 0.000 2.148 180 G HA2 -0.317 3.644 3.960 0.000 0.000 0.254 180 G HA3 -0.317 3.644 3.960 0.000 0.000 0.254 180 G C 0.995 175.892 174.900 -0.005 0.000 0.981 180 G CA 0.568 45.666 45.100 -0.002 0.000 0.670 180 G HN 0.385 nan 8.290 nan 0.000 0.528 181 K N -0.892 119.505 120.400 -0.004 0.000 2.262 181 K HA 0.113 4.434 4.320 0.000 0.000 0.200 181 K C 0.920 177.511 176.600 -0.016 0.000 1.049 181 K CA 0.762 57.048 56.287 -0.001 0.000 0.979 181 K CB 0.079 32.586 32.500 0.011 0.000 0.773 181 K HN 0.409 nan 8.250 nan 0.000 0.474 182 Q N -0.254 119.524 119.800 -0.038 0.000 2.421 182 Q HA 0.143 4.483 4.340 0.000 0.000 0.280 182 Q C -0.492 175.440 176.000 -0.114 0.000 1.085 182 Q CA -0.343 55.419 55.803 -0.068 0.000 0.807 182 Q CB 2.041 30.735 28.738 -0.073 0.000 1.405 182 Q HN -0.042 nan 8.270 nan 0.000 0.419 183 D N 0.341 120.631 120.400 -0.183 0.000 2.262 183 D HA 0.237 4.877 4.640 0.000 0.000 0.212 183 D C 0.280 176.360 176.300 -0.365 0.000 0.964 183 D CA 0.877 54.680 54.000 -0.328 0.000 0.875 183 D CB 1.151 41.594 40.800 -0.595 0.000 0.996 183 D HN 0.377 nan 8.370 nan 0.000 0.497 184 I N 0.881 121.264 120.570 -0.312 0.000 2.533 184 I HA 0.254 4.425 4.170 0.000 0.000 0.290 184 I C -1.047 174.902 176.117 -0.280 0.000 1.056 184 I CA -0.772 60.332 61.300 -0.327 0.000 1.057 184 I CB 3.182 40.959 38.000 -0.372 0.000 1.240 184 I HN -0.402 nan 8.210 nan 0.000 0.423 185 V N 6.001 125.727 119.914 -0.313 0.000 2.483 185 V HA 0.389 4.509 4.120 0.000 0.000 0.297 185 V C -0.566 175.331 176.094 -0.328 0.000 1.027 185 V CA -0.622 61.533 62.300 -0.241 0.000 0.855 185 V CB 1.636 33.364 31.823 -0.159 0.000 0.995 185 V HN 0.377 nan 8.190 nan 0.000 0.424 186 F N 3.409 123.263 119.950 -0.160 0.000 2.472 186 F HA 0.621 5.149 4.527 0.000 0.000 0.364 186 F C 0.763 176.465 175.800 -0.163 0.000 1.090 186 F CA 0.105 57.993 58.000 -0.187 0.000 1.188 186 F CB 0.959 39.809 39.000 -0.249 0.000 1.105 186 F HN 0.572 nan 8.300 nan 0.000 0.536 187 A N 2.657 125.472 122.820 -0.007 0.000 2.374 187 A HA 0.912 5.233 4.320 0.000 0.000 0.305 187 A C -0.035 177.523 177.584 -0.043 0.000 1.053 187 A CA 0.127 52.138 52.037 -0.043 0.000 0.726 187 A CB 1.375 20.324 19.000 -0.085 0.000 1.229 187 A HN 0.996 nan 8.150 nan 0.000 0.431 188 G N 0.013 108.794 108.800 -0.033 0.000 2.552 188 G HA2 0.759 4.720 3.960 0.000 0.000 0.137 188 G HA3 0.759 4.720 3.960 0.000 0.000 0.137 188 G C -0.121 174.772 174.900 -0.012 0.000 1.135 188 G CA 0.420 45.498 45.100 -0.036 0.000 1.047 188 G HN 2.309 nan 8.290 nan 0.000 0.501 189 G N -2.107 106.690 108.800 -0.004 0.000 2.322 189 G HA2 0.763 4.724 3.960 0.000 0.000 0.295 189 G HA3 0.763 4.724 3.960 0.000 0.000 0.295 189 G C -0.618 174.307 174.900 0.041 0.000 1.369 189 G CA 0.582 45.695 45.100 0.022 0.000 0.821 189 G HN 1.986 nan 8.290 nan 0.000 0.536 190 G N -1.204 107.635 108.800 0.065 0.000 2.690 190 G HA2 0.693 4.654 3.960 0.000 0.000 0.291 190 G HA3 0.693 4.654 3.960 0.000 0.000 0.291 190 G C -1.861 173.102 174.900 0.104 0.000 1.403 190 G CA -0.357 44.810 45.100 0.112 0.000 0.864 190 G HN 0.682 nan 8.290 nan 0.000 0.480 191 E N -0.249 120.043 120.200 0.153 0.000 2.304 191 E HA 0.359 4.709 4.350 0.000 0.000 0.277 191 E C -0.265 176.443 176.600 0.181 0.000 0.898 191 E CA -0.701 55.767 56.400 0.112 0.000 0.764 191 E CB 1.579 31.304 29.700 0.040 0.000 1.216 191 E HN 0.689 nan 8.360 nan 0.000 0.419 192 E N 3.321 123.592 120.200 0.119 0.000 2.374 192 E HA 0.363 4.714 4.350 0.000 0.000 0.260 192 E C -0.820 175.826 176.600 0.077 0.000 1.101 192 E CA -0.791 55.677 56.400 0.113 0.000 0.907 192 E CB 1.116 30.845 29.700 0.048 0.000 1.014 192 E HN 0.263 nan 8.360 nan 0.000 0.427 193 L N 3.448 124.693 121.223 0.038 0.000 2.342 193 L HA 0.441 4.781 4.340 0.000 0.000 0.276 193 L C -1.308 175.583 176.870 0.036 0.000 0.997 193 L CA -0.403 54.407 54.840 -0.049 0.000 0.838 193 L CB 0.672 42.536 42.059 -0.325 0.000 1.224 193 L HN 0.920 nan 8.230 nan 0.000 0.416 194 C N 2.116 121.529 119.300 0.188 0.000 3.239 194 C HA 0.425 4.885 4.460 0.000 0.000 0.329 194 C C 1.117 176.241 174.990 0.224 0.000 1.252 194 C CA -0.991 58.161 59.018 0.223 0.000 1.323 194 C CB 0.634 28.353 27.740 -0.035 0.000 1.663 194 C HN 1.045 nan 8.230 nan 0.000 0.487 195 W N 1.032 122.460 121.300 0.213 0.000 2.374 195 W HA -0.019 4.641 4.660 0.000 0.000 0.288 195 W C 1.020 177.607 176.519 0.113 0.000 1.218 195 W CA 1.944 59.364 57.345 0.126 0.000 1.245 195 W CB -0.980 28.508 29.460 0.046 0.000 1.126 195 W HN 0.881 nan 8.180 nan 0.000 0.545 196 E N 0.774 120.346 120.200 -1.046 0.000 2.118 196 E HA -0.247 4.103 4.350 0.000 0.000 0.195 196 E C 2.324 178.748 176.600 -0.293 0.000 0.992 196 E CA 2.599 58.383 56.400 -1.028 0.000 0.804 196 E CB -0.578 28.552 29.700 -0.949 0.000 0.741 196 E HN 0.409 nan 8.360 nan 0.000 0.458 197 M N -0.722 118.814 119.600 -0.105 0.000 2.447 197 M HA 0.151 4.631 4.480 0.000 0.000 0.266 197 M C 2.051 178.507 176.300 0.260 0.000 1.120 197 M CA 1.052 56.402 55.300 0.084 0.000 1.166 197 M CB 0.182 32.862 32.600 0.135 0.000 1.349 197 M HN 0.130 nan 8.290 nan 0.000 0.463 198 A N 0.557 123.539 122.820 0.270 0.000 1.908 198 A HA -0.237 4.083 4.320 0.000 0.000 0.218 198 A C 2.361 180.133 177.584 0.313 0.000 1.181 198 A CA 1.880 54.118 52.037 0.335 0.000 0.627 198 A CB -1.792 17.386 19.000 0.296 0.000 0.818 198 A HN 0.875 nan 8.150 nan 0.000 0.445 199 C N -0.539 118.925 119.300 0.273 0.000 2.422 199 C HA -0.060 4.400 4.460 0.000 0.000 0.279 199 C C 2.190 177.282 174.990 0.171 0.000 1.305 199 C CA 1.149 60.310 59.018 0.237 0.000 1.757 199 C CB -1.545 26.385 27.740 0.316 0.000 1.962 199 C HN 0.654 nan 8.230 nan 0.000 0.499 200 E N 0.400 120.676 120.200 0.127 0.000 2.106 200 E HA -0.072 4.278 4.350 0.000 0.000 0.192 200 E C 1.793 178.380 176.600 -0.022 0.000 0.984 200 E CA 1.453 57.857 56.400 0.007 0.000 0.806 200 E CB -0.325 29.311 29.700 -0.106 0.000 0.750 200 E HN 0.791 nan 8.360 nan 0.000 0.458 201 F N 1.079 121.104 119.950 0.125 0.000 2.186 201 F HA -0.158 4.369 4.527 0.000 0.000 0.299 201 F C 2.250 178.085 175.800 0.060 0.000 1.090 201 F CA 1.000 59.080 58.000 0.134 0.000 1.307 201 F CB -0.040 39.034 39.000 0.124 0.000 1.019 201 F HN -0.014 nan 8.300 nan 0.000 0.489 202 D N 0.244 120.772 120.400 0.213 0.000 2.144 202 D HA -0.120 4.520 4.640 0.000 0.000 0.200 202 D C 2.228 178.583 176.300 0.092 0.000 0.978 202 D CA 1.150 55.215 54.000 0.108 0.000 0.833 202 D CB -0.204 40.652 40.800 0.094 0.000 0.961 202 D HN 0.168 nan 8.370 nan 0.000 0.470 203 A N 0.575 123.452 122.820 0.095 0.000 2.019 203 A HA -0.125 4.195 4.320 0.000 0.000 0.219 203 A C 2.166 179.787 177.584 0.063 0.000 1.164 203 A CA 1.732 53.810 52.037 0.069 0.000 0.644 203 A CB -0.705 18.331 19.000 0.059 0.000 0.805 203 A HN 0.501 nan 8.150 nan 0.000 0.449 204 M N -3.437 116.213 119.600 0.084 0.000 2.371 204 M HA 0.494 4.975 4.480 0.000 0.000 0.246 204 M C 0.997 177.358 176.300 0.102 0.000 1.103 204 M CA 0.707 56.058 55.300 0.086 0.000 1.010 204 M CB 0.297 32.955 32.600 0.096 0.000 1.457 204 M HN 0.586 nan 8.290 nan 0.000 0.486 205 G N 0.677 109.534 108.800 0.096 0.000 2.137 205 G HA2 -0.226 3.734 3.960 0.000 0.000 0.237 205 G HA3 -0.226 3.734 3.960 0.000 0.000 0.237 205 G C 0.712 175.667 174.900 0.092 0.000 1.002 205 G CA 0.252 45.397 45.100 0.076 0.000 0.702 205 G HN 0.753 nan 8.290 nan 0.000 0.515 206 A N -0.899 121.997 122.820 0.125 0.000 2.132 206 A HA 0.670 4.990 4.320 0.000 0.000 0.213 206 A C 1.215 178.679 177.584 -0.200 0.000 1.154 206 A CA 0.722 52.843 52.037 0.140 0.000 0.753 206 A CB 0.159 19.428 19.000 0.448 0.000 0.826 206 A HN 0.633 nan 8.150 nan 0.000 0.469 207 L N -0.071 121.001 121.223 -0.252 0.000 2.360 207 L HA 0.350 4.690 4.340 0.000 0.000 0.271 207 L C 0.615 177.395 176.870 -0.149 0.000 1.057 207 L CA -0.616 53.992 54.840 -0.387 0.000 0.803 207 L CB 1.675 43.554 42.059 -0.299 0.000 1.207 207 L HN 0.145 nan 8.230 nan 0.000 0.445 208 S N 0.118 115.758 115.700 -0.100 0.000 2.498 208 S HA 0.099 4.569 4.470 0.000 0.000 0.281 208 S C 0.846 175.443 174.600 -0.006 0.000 1.265 208 S CA 0.016 58.228 58.200 0.021 0.000 1.071 208 S CB 0.334 63.596 63.200 0.103 0.000 0.894 208 S HN 0.806 nan 8.310 nan 0.000 0.491 209 T N 1.986 116.525 114.554 -0.024 0.000 2.975 209 T HA 0.316 4.666 4.350 0.000 0.000 0.257 209 T C 1.073 175.692 174.700 -0.136 0.000 1.003 209 T CA -0.319 61.720 62.100 -0.100 0.000 0.932 209 T CB -0.064 68.740 68.868 -0.107 0.000 1.087 209 T HN 0.596 nan 8.240 nan 0.000 0.512 210 K N 0.165 120.459 120.400 -0.176 0.000 2.426 210 K HA 0.183 4.504 4.320 0.000 0.000 0.193 210 K C -0.179 176.102 176.600 -0.532 0.000 1.028 210 K CA 0.499 56.546 56.287 -0.401 0.000 1.047 210 K CB 0.096 32.245 32.500 -0.586 0.000 0.821 210 K HN 0.496 nan 8.250 nan 0.000 0.513 211 Y N -0.066 120.227 120.300 -0.012 0.000 2.713 211 Y HA 0.193 4.743 4.550 0.000 0.000 0.269 211 Y C 0.837 176.756 175.900 0.031 0.000 1.106 211 Y CA -0.659 57.447 58.100 0.010 0.000 1.174 211 Y CB 0.181 38.652 38.460 0.019 0.000 1.186 211 Y HN -0.008 nan 8.280 nan 0.000 0.555 212 N N 0.617 119.380 118.700 0.105 0.000 2.223 212 N HA -0.151 4.589 4.740 0.000 0.000 0.185 212 N C 0.950 176.576 175.510 0.194 0.000 1.016 212 N CA 1.427 54.574 53.050 0.161 0.000 0.863 212 N CB 0.025 38.581 38.487 0.116 0.000 0.983 212 N HN 0.454 nan 8.380 nan 0.000 0.429 213 D N -0.248 120.220 120.400 0.114 0.000 2.269 213 D HA -0.040 4.600 4.640 0.000 0.000 0.208 213 D C 0.532 176.883 176.300 0.084 0.000 0.963 213 D CA 0.929 54.970 54.000 0.069 0.000 0.864 213 D CB -0.064 40.755 40.800 0.032 0.000 0.936 213 D HN 0.323 nan 8.370 nan 0.000 0.505 214 T N -1.889 112.744 114.554 0.131 0.000 3.327 214 T HA 0.367 4.717 4.350 0.000 0.000 0.373 214 T C -2.388 172.392 174.700 0.133 0.000 1.589 214 T CA -1.748 60.424 62.100 0.120 0.000 1.497 214 T CB 1.990 70.930 68.868 0.120 0.000 1.032 214 T HN -0.270 nan 8.240 nan 0.000 0.640 215 P HA -0.070 nan 4.420 nan 0.000 0.216 215 P C 1.332 178.683 177.300 0.085 0.000 1.150 215 P CA 1.009 64.193 63.100 0.141 0.000 0.837 215 P CB 0.191 31.997 31.700 0.177 0.000 0.786 216 E N -0.350 119.886 120.200 0.059 0.000 2.409 216 E HA -0.097 4.253 4.350 0.000 0.000 0.198 216 E C 1.119 177.705 176.600 -0.023 0.000 1.024 216 E CA 0.662 57.076 56.400 0.023 0.000 0.861 216 E CB -0.152 29.560 29.700 0.021 0.000 0.788 216 E HN 0.306 nan 8.360 nan 0.000 0.521 217 K N -0.223 120.149 120.400 -0.047 0.000 2.372 217 K HA 0.226 4.546 4.320 0.000 0.000 0.200 217 K C 1.395 177.790 176.600 -0.342 0.000 1.022 217 K CA 0.147 56.337 56.287 -0.162 0.000 1.125 217 K CB 0.926 33.340 32.500 -0.143 0.000 0.855 217 K HN -0.000 nan 8.250 nan 0.000 0.524 218 A N 1.228 123.947 122.820 -0.169 0.000 1.872 218 A HA -0.027 4.293 4.320 0.000 0.000 0.214 218 A C 1.435 178.941 177.584 -0.129 0.000 1.187 218 A CA 0.916 52.877 52.037 -0.127 0.000 0.614 218 A CB -0.091 18.954 19.000 0.075 0.000 0.826 218 A HN 0.167 nan 8.150 nan 0.000 0.442 219 S N 0.443 116.098 115.700 -0.074 0.000 2.439 219 S HA 0.442 4.913 4.470 0.000 0.000 0.282 219 S C 0.180 174.714 174.600 -0.109 0.000 1.170 219 S CA -0.596 57.570 58.200 -0.057 0.000 1.054 219 S CB -0.114 63.074 63.200 -0.020 0.000 0.956 219 S HN 0.490 nan 8.310 nan 0.000 0.490 220 R N 2.418 122.848 120.500 -0.118 0.000 2.627 220 R HA 0.222 4.563 4.340 0.000 0.000 0.251 220 R C -0.747 175.478 176.300 -0.126 0.000 1.524 220 R CA -0.650 55.376 56.100 -0.123 0.000 1.606 220 R CB -0.782 29.427 30.300 -0.151 0.000 1.396 220 R HN 0.391 nan 8.270 nan 0.000 0.724 221 T N 1.686 116.113 114.554 -0.213 0.000 2.905 221 T HA -0.048 4.302 4.350 0.000 0.000 0.299 221 T C 0.210 174.682 174.700 -0.379 0.000 1.024 221 T CA 0.830 62.666 62.100 -0.441 0.000 1.151 221 T CB -0.185 68.271 68.868 -0.687 0.000 0.987 221 T HN 0.626 nan 8.240 nan 0.000 0.535 222 Y N -1.485 118.818 120.300 0.005 0.000 4.929 222 Y HA -0.257 4.294 4.550 0.000 0.000 0.253 222 Y C 0.865 176.766 175.900 0.001 0.000 0.946 222 Y CA 0.414 58.517 58.100 0.005 0.000 1.905 222 Y CB -1.384 37.078 38.460 0.004 0.000 1.400 222 Y HN 0.706 nan 8.280 nan 0.000 0.531 223 D N 1.338 121.789 120.400 0.085 0.000 2.302 223 D HA 0.426 5.066 4.640 0.000 0.000 0.248 223 D C 1.106 177.426 176.300 0.032 0.000 1.094 223 D CA 0.731 54.767 54.000 0.060 0.000 0.897 223 D CB 1.750 42.575 40.800 0.041 0.000 1.200 223 D HN 0.241 nan 8.370 nan 0.000 0.429 224 A N 3.482 126.281 122.820 -0.035 0.000 2.172 224 A HA -0.155 4.165 4.320 0.000 0.000 0.216 224 A C 0.993 178.370 177.584 -0.344 0.000 1.154 224 A CA 1.129 53.050 52.037 -0.195 0.000 0.701 224 A CB -0.370 18.451 19.000 -0.298 0.000 0.789 224 A HN 0.712 nan 8.150 nan 0.000 0.465 225 H N -0.699 118.429 119.070 0.098 0.000 2.475 225 H HA 0.174 4.731 4.556 0.000 0.000 0.276 225 H C 0.488 175.934 175.328 0.197 0.000 1.126 225 H CA -0.480 55.655 56.048 0.144 0.000 1.023 225 H CB 0.167 30.035 29.762 0.177 0.000 1.669 225 H HN 0.552 nan 8.280 nan 0.000 0.573 226 R N 1.604 122.212 120.500 0.179 0.000 2.643 226 R HA 0.015 4.355 4.340 0.000 0.000 0.270 226 R C -0.525 175.887 176.300 0.187 0.000 1.061 226 R CA 0.339 56.532 56.100 0.155 0.000 1.107 226 R CB 0.544 30.885 30.300 0.068 0.000 0.999 226 R HN 0.258 nan 8.270 nan 0.000 0.460 227 D N 1.100 121.625 120.400 0.207 0.000 2.760 227 D HA 0.228 4.868 4.640 0.000 0.000 0.314 227 D C 0.078 176.445 176.300 0.112 0.000 1.464 227 D CA 0.065 54.159 54.000 0.156 0.000 0.797 227 D CB 0.388 41.279 40.800 0.151 0.000 1.149 227 D HN 0.918 nan 8.370 nan 0.000 0.455 228 G N 0.523 109.391 108.800 0.113 0.000 2.440 228 G HA2 0.184 4.144 3.960 0.000 0.000 0.684 228 G HA3 0.184 4.144 3.960 0.000 0.000 0.684 228 G C -0.566 174.393 174.900 0.098 0.000 1.309 228 G CA -0.691 44.464 45.100 0.091 0.000 0.931 228 G HN 0.331 nan 8.290 nan 0.000 0.612 229 F N -0.531 119.462 119.950 0.072 0.000 2.378 229 F HA 0.791 5.318 4.527 0.000 0.000 0.319 229 F C 0.299 176.125 175.800 0.043 0.000 1.155 229 F CA -1.431 56.591 58.000 0.037 0.000 1.157 229 F CB 1.247 40.273 39.000 0.043 0.000 1.252 229 F HN 0.398 nan 8.300 nan 0.000 0.550 230 V N 4.400 124.492 119.914 0.297 0.000 2.350 230 V HA 0.229 4.349 4.120 0.000 0.000 0.276 230 V C 0.065 176.359 176.094 0.333 0.000 1.028 230 V CA -0.727 61.692 62.300 0.198 0.000 0.860 230 V CB 0.934 32.843 31.823 0.144 0.000 0.990 230 V HN 0.784 nan 8.190 nan 0.000 0.453 231 I N 5.295 126.019 120.570 0.257 0.000 2.692 231 I HA 0.495 4.665 4.170 0.000 0.000 0.284 231 I C 0.509 176.728 176.117 0.170 0.000 1.159 231 I CA 0.970 62.421 61.300 0.252 0.000 1.423 231 I CB 0.760 38.867 38.000 0.178 0.000 1.380 231 I HN 0.792 nan 8.210 nan 0.000 0.580 232 A N 4.643 127.500 122.820 0.063 0.000 2.564 232 A HA 0.964 5.284 4.320 0.000 0.000 0.288 232 A C -0.521 177.013 177.584 -0.084 0.000 1.164 232 A CA -0.081 51.941 52.037 -0.024 0.000 0.712 232 A CB 1.163 20.159 19.000 -0.007 0.000 1.303 232 A HN 0.908 nan 8.150 nan 0.000 0.418 233 G N -2.117 106.592 108.800 -0.153 0.000 2.798 233 G HA2 0.907 4.867 3.960 0.000 0.000 0.286 233 G HA3 0.907 4.867 3.960 0.000 0.000 0.286 233 G C -0.091 174.656 174.900 -0.255 0.000 1.389 233 G CA -0.179 44.838 45.100 -0.138 0.000 0.894 233 G HN 2.323 nan 8.290 nan 0.000 0.488 234 G N -2.075 106.555 108.800 -0.282 0.000 2.302 234 G HA2 0.615 4.575 3.960 0.000 0.000 0.276 234 G HA3 0.615 4.575 3.960 0.000 0.000 0.276 234 G C -0.274 174.587 174.900 -0.064 0.000 1.316 234 G CA 0.242 45.040 45.100 -0.504 0.000 0.988 234 G HN 2.052 nan 8.290 nan 0.000 0.479 235 G N -1.818 106.952 108.800 -0.051 0.000 2.684 235 G HA2 1.006 4.967 3.960 0.000 0.000 0.290 235 G HA3 1.006 4.967 3.960 0.000 0.000 0.290 235 G C -0.365 174.521 174.900 -0.024 0.000 1.425 235 G CA 0.382 45.506 45.100 0.040 0.000 0.822 235 G HN 2.086 nan 8.290 nan 0.000 0.482 236 G N -1.276 107.505 108.800 -0.031 0.000 2.720 236 G HA2 0.674 4.635 3.960 0.000 0.000 0.295 236 G HA3 0.674 4.635 3.960 0.000 0.000 0.295 236 G C -1.704 173.158 174.900 -0.063 0.000 1.437 236 G CA -0.637 44.421 45.100 -0.071 0.000 0.886 236 G HN 0.843 nan 8.290 nan 0.000 0.509 237 M N 0.917 120.471 119.600 -0.077 0.000 2.421 237 M HA 0.668 5.148 4.480 0.000 0.000 0.287 237 M C -0.849 175.406 176.300 -0.074 0.000 1.183 237 M CA -0.755 54.505 55.300 -0.066 0.000 0.916 237 M CB 2.337 34.892 32.600 -0.075 0.000 1.701 237 M HN 1.109 nan 8.290 nan 0.000 0.470 238 V N 1.513 121.384 119.914 -0.071 0.000 2.914 238 V HA 0.883 5.003 4.120 0.000 0.000 0.314 238 V C -1.153 174.882 176.094 -0.098 0.000 1.084 238 V CA -0.906 61.337 62.300 -0.095 0.000 0.963 238 V CB 1.887 33.632 31.823 -0.131 0.000 1.025 238 V HN 0.588 nan 8.190 nan 0.000 0.432 239 V N 3.788 123.623 119.914 -0.131 0.000 2.320 239 V HA 0.311 4.431 4.120 0.000 0.000 0.265 239 V C 0.213 176.169 176.094 -0.231 0.000 1.048 239 V CA -0.308 61.824 62.300 -0.281 0.000 0.865 239 V CB 0.886 32.543 31.823 -0.277 0.000 1.043 239 V HN 0.727 nan 8.190 nan 0.000 0.474 240 V N 5.019 124.779 119.914 -0.257 0.000 2.498 240 V HA 0.458 4.579 4.120 0.000 0.000 0.279 240 V C 0.120 176.086 176.094 -0.213 0.000 1.048 240 V CA -0.172 62.013 62.300 -0.191 0.000 0.967 240 V CB 1.327 33.048 31.823 -0.169 0.000 0.988 240 V HN 0.963 nan 8.190 nan 0.000 0.473 241 E N 2.510 122.621 120.200 -0.148 0.000 2.366 241 E HA 0.306 4.656 4.350 0.000 0.000 0.278 241 E C -0.963 175.590 176.600 -0.078 0.000 0.923 241 E CA -0.721 55.598 56.400 -0.134 0.000 0.761 241 E CB 1.883 31.526 29.700 -0.096 0.000 1.231 241 E HN 0.703 nan 8.360 nan 0.000 0.443 242 E N 3.413 123.569 120.200 -0.073 0.000 2.392 242 E HA -0.015 4.335 4.350 0.000 0.000 0.264 242 E C 0.722 177.333 176.600 0.019 0.000 1.024 242 E CA -0.078 56.306 56.400 -0.026 0.000 0.903 242 E CB 1.190 30.874 29.700 -0.025 0.000 0.963 242 E HN 0.611 nan 8.360 nan 0.000 0.432 243 L N 5.302 126.530 121.223 0.008 0.000 1.989 243 L HA -0.213 4.127 4.340 0.000 0.000 0.211 243 L C 1.925 178.806 176.870 0.019 0.000 1.071 243 L CA 1.916 56.760 54.840 0.006 0.000 0.749 243 L CB -0.410 41.647 42.059 -0.003 0.000 0.890 243 L HN 0.540 nan 8.230 nan 0.000 0.431 244 E N -0.980 119.237 120.200 0.028 0.000 2.077 244 E HA -0.271 4.079 4.350 0.000 0.000 0.193 244 E C 2.235 178.857 176.600 0.035 0.000 0.989 244 E CA 1.432 57.847 56.400 0.024 0.000 0.800 244 E CB -0.816 28.898 29.700 0.024 0.000 0.746 244 E HN 0.670 nan 8.360 nan 0.000 0.452 245 H N 0.612 119.667 119.070 -0.025 0.000 2.387 245 H HA -0.067 4.489 4.556 0.000 0.000 0.299 245 H C 1.797 177.108 175.328 -0.028 0.000 1.099 245 H CA 1.765 57.798 56.048 -0.025 0.000 1.315 245 H CB 0.226 29.970 29.762 -0.030 0.000 1.380 245 H HN 0.142 nan 8.280 nan 0.000 0.513 246 A N 0.812 123.682 122.820 0.083 0.000 1.897 246 A HA -0.037 4.284 4.320 0.000 0.000 0.215 246 A C 2.851 180.417 177.584 -0.030 0.000 1.181 246 A CA 0.876 52.930 52.037 0.029 0.000 0.620 246 A CB -0.684 18.328 19.000 0.020 0.000 0.821 246 A HN 0.373 nan 8.150 nan 0.000 0.443 247 L N -0.560 120.644 121.223 -0.031 0.000 2.017 247 L HA -0.174 4.166 4.340 0.000 0.000 0.208 247 L C 3.082 179.919 176.870 -0.056 0.000 1.073 247 L CA 1.108 55.924 54.840 -0.040 0.000 0.745 247 L CB -0.636 41.405 42.059 -0.031 0.000 0.894 247 L HN 0.401 nan 8.230 nan 0.000 0.432 248 A N 1.006 123.781 122.820 -0.075 0.000 1.986 248 A HA -0.230 4.091 4.320 0.000 0.000 0.220 248 A C 2.222 179.743 177.584 -0.106 0.000 1.171 248 A CA 2.070 54.051 52.037 -0.094 0.000 0.640 248 A CB -0.629 18.297 19.000 -0.123 0.000 0.811 248 A HN 0.609 nan 8.150 nan 0.000 0.451 249 R N -1.444 118.978 120.500 -0.129 0.000 2.427 249 R HA 0.378 4.718 4.340 0.000 0.000 0.262 249 R C 0.932 177.200 176.300 -0.053 0.000 0.943 249 R CA 0.616 56.654 56.100 -0.103 0.000 1.081 249 R CB -0.651 29.565 30.300 -0.140 0.000 1.166 249 R HN 0.753 nan 8.270 nan 0.000 0.534 250 G N 0.657 109.430 108.800 -0.045 0.000 2.198 250 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 250 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 250 G C 0.307 175.199 174.900 -0.012 0.000 1.025 250 G CA 0.176 45.260 45.100 -0.026 0.000 0.769 250 G HN 0.717 nan 8.290 nan 0.000 0.507 251 A N 0.099 122.910 122.820 -0.015 0.000 2.445 251 A HA 0.510 4.831 4.320 0.000 0.000 0.242 251 A C 0.665 178.250 177.584 0.002 0.000 1.075 251 A CA 0.123 52.162 52.037 0.003 0.000 0.777 251 A CB 0.192 19.192 19.000 0.000 0.000 1.013 251 A HN 0.933 nan 8.150 nan 0.000 0.493 252 H N 2.191 121.209 119.070 -0.087 0.000 2.864 252 H HA 0.312 4.868 4.556 0.000 0.000 0.281 252 H C -1.099 174.121 175.328 -0.179 0.000 1.093 252 H CA -0.201 55.754 56.048 -0.155 0.000 1.453 252 H CB 0.185 29.819 29.762 -0.214 0.000 1.462 252 H HN 0.407 nan 8.280 nan 0.000 0.480 253 I N 6.935 127.174 120.570 -0.552 0.000 2.325 253 I HA -0.032 4.138 4.170 0.000 0.000 0.291 253 I C 0.390 176.145 176.117 -0.603 0.000 1.019 253 I CA -0.212 60.843 61.300 -0.410 0.000 1.302 253 I CB 0.670 38.547 38.000 -0.205 0.000 1.401 253 I HN 0.633 nan 8.210 nan 0.000 0.485 254 Y N 4.862 124.953 120.300 -0.348 0.000 2.130 254 Y HA 0.255 4.805 4.550 0.000 0.000 0.287 254 Y C 1.315 177.129 175.900 -0.143 0.000 1.124 254 Y CA 1.235 59.207 58.100 -0.213 0.000 1.118 254 Y CB -0.010 38.405 38.460 -0.076 0.000 0.994 254 Y HN 0.645 nan 8.280 nan 0.000 0.497 255 A N -0.925 121.933 122.820 0.064 0.000 2.586 255 A HA 0.404 4.724 4.320 0.000 0.000 0.290 255 A C -1.395 176.188 177.584 -0.001 0.000 1.086 255 A CA -0.820 51.227 52.037 0.017 0.000 0.665 255 A CB 0.833 19.853 19.000 0.033 0.000 1.279 255 A HN 0.092 nan 8.150 nan 0.000 0.423 256 E N 0.744 120.940 120.200 -0.007 0.000 2.266 256 E HA 0.448 4.798 4.350 0.000 0.000 0.277 256 E C -0.768 175.831 176.600 -0.002 0.000 1.018 256 E CA -0.658 55.737 56.400 -0.009 0.000 0.840 256 E CB 0.594 30.289 29.700 -0.007 0.000 1.082 256 E HN 0.460 nan 8.360 nan 0.000 0.395 257 I N 6.638 127.203 120.570 -0.008 0.000 2.329 257 I HA -0.022 4.149 4.170 0.000 0.000 0.295 257 I C 1.151 177.281 176.117 0.021 0.000 1.109 257 I CA 0.202 61.502 61.300 -0.000 0.000 1.297 257 I CB 0.331 38.317 38.000 -0.023 0.000 1.433 257 I HN 0.472 nan 8.210 nan 0.000 0.509 258 V N 3.334 123.268 119.914 0.033 0.000 3.590 258 V HA 0.514 4.634 4.120 0.000 0.000 0.265 258 V C 0.765 176.898 176.094 0.064 0.000 1.239 258 V CA 0.328 62.652 62.300 0.040 0.000 1.117 258 V CB 0.222 32.063 31.823 0.030 0.000 0.818 258 V HN 0.677 nan 8.190 nan 0.000 0.451 259 G N -0.552 108.299 108.800 0.085 0.000 2.746 259 G HA2 0.556 4.516 3.960 0.000 0.000 0.297 259 G HA3 0.556 4.516 3.960 0.000 0.000 0.297 259 G C -2.300 172.715 174.900 0.192 0.000 1.426 259 G CA -0.600 44.572 45.100 0.119 0.000 0.989 259 G HN 0.319 nan 8.290 nan 0.000 0.520 260 Y N 1.271 121.593 120.300 0.037 0.000 2.330 260 Y HA 0.651 5.201 4.550 0.000 0.000 0.324 260 Y C -0.113 175.816 175.900 0.049 0.000 1.093 260 Y CA -1.142 56.980 58.100 0.037 0.000 1.103 260 Y CB 1.642 40.124 38.460 0.037 0.000 1.183 260 Y HN 0.838 nan 8.280 nan 0.000 0.433 261 G N 3.059 111.749 108.800 -0.184 0.000 2.388 261 G HA2 0.727 4.687 3.960 0.000 0.000 0.330 261 G HA3 0.727 4.687 3.960 0.000 0.000 0.330 261 G C -1.549 173.121 174.900 -0.384 0.000 1.142 261 G CA -0.565 44.372 45.100 -0.271 0.000 0.908 261 G HN 1.160 nan 8.290 nan 0.000 0.473 262 A N 1.549 124.175 122.820 -0.324 0.000 2.530 262 A HA 0.807 5.128 4.320 0.000 0.000 0.279 262 A C -0.017 177.548 177.584 -0.032 0.000 1.109 262 A CA -0.148 51.834 52.037 -0.092 0.000 0.763 262 A CB 1.101 20.023 19.000 -0.131 0.000 1.257 262 A HN 1.482 nan 8.150 nan 0.000 0.424 263 T N -1.402 113.177 114.554 0.042 0.000 2.864 263 T HA 0.849 5.199 4.350 0.000 0.000 0.289 263 T C -0.279 174.443 174.700 0.036 0.000 1.082 263 T CA -0.581 61.525 62.100 0.009 0.000 1.009 263 T CB 1.837 70.695 68.868 -0.017 0.000 1.234 263 T HN 1.160 nan 8.240 nan 0.000 0.526 264 S N -0.754 114.949 115.700 0.005 0.000 2.526 264 S HA 0.450 4.921 4.470 0.000 0.000 0.293 264 S C 0.007 174.600 174.600 -0.012 0.000 1.092 264 S CA -0.623 57.582 58.200 0.010 0.000 0.980 264 S CB 1.468 64.670 63.200 0.003 0.000 1.048 264 S HN 0.714 nan 8.310 nan 0.000 0.483 265 D N 2.900 123.293 120.400 -0.011 0.000 2.103 265 D HA 0.128 4.768 4.640 0.000 0.000 0.199 265 D C 1.481 177.769 176.300 -0.021 0.000 0.978 265 D CA 1.607 55.591 54.000 -0.028 0.000 0.829 265 D CB -0.576 40.209 40.800 -0.026 0.000 0.981 265 D HN 1.033 nan 8.370 nan 0.000 0.464 266 G N -0.067 108.727 108.800 -0.010 0.000 2.273 266 G HA2 -0.111 3.850 3.960 0.000 0.000 0.280 266 G HA3 -0.111 3.850 3.960 0.000 0.000 0.280 266 G C 0.632 175.525 174.900 -0.012 0.000 1.047 266 G CA 0.954 46.048 45.100 -0.010 0.000 0.869 266 G HN 0.632 nan 8.290 nan 0.000 0.502 267 A N -0.971 121.842 122.820 -0.012 0.000 1.845 267 A HA 0.690 5.010 4.320 0.000 0.000 0.188 267 A C 0.311 177.887 177.584 -0.013 0.000 2.173 267 A CA 1.129 53.158 52.037 -0.014 0.000 1.255 267 A CB 0.604 19.592 19.000 -0.019 0.000 0.999 267 A HN 0.376 nan 8.150 nan 0.000 0.634 268 D N -1.432 118.959 120.400 -0.015 0.000 2.527 268 D HA 0.514 5.154 4.640 0.000 0.000 0.233 268 D C 0.873 177.157 176.300 -0.027 0.000 1.063 268 D CA -0.628 53.359 54.000 -0.021 0.000 0.880 268 D CB 1.306 42.092 40.800 -0.023 0.000 1.457 268 D HN 0.050 nan 8.370 nan 0.000 0.475 269 M N 0.784 120.358 119.600 -0.042 0.000 2.077 269 M HA -0.050 4.431 4.480 0.000 0.000 0.261 269 M C 1.591 177.807 176.300 -0.140 0.000 1.070 269 M CA 1.612 56.876 55.300 -0.060 0.000 1.125 269 M CB -0.401 32.159 32.600 -0.066 0.000 1.339 269 M HN 0.469 nan 8.290 nan 0.000 0.409 270 V N -3.511 116.279 119.914 -0.207 0.000 3.477 270 V HA 0.562 4.683 4.120 0.000 0.000 0.297 270 V C 0.515 176.482 176.094 -0.212 0.000 1.433 270 V CA -0.210 61.838 62.300 -0.419 0.000 1.052 270 V CB -0.744 30.779 31.823 -0.500 0.000 0.895 270 V HN 0.192 nan 8.190 nan 0.000 0.438 271 A N 2.492 125.261 122.820 -0.086 0.000 2.303 271 A HA 0.884 5.204 4.320 0.000 0.000 0.320 271 A C -2.677 174.912 177.584 0.009 0.000 1.192 271 A CA -1.692 50.338 52.037 -0.012 0.000 0.821 271 A CB 0.808 19.804 19.000 -0.007 0.000 1.188 271 A HN 0.291 nan 8.150 nan 0.000 0.492 272 P HA 0.168 nan 4.420 nan 0.000 0.278 272 P C 0.800 178.090 177.300 -0.017 0.000 1.238 272 P CA -0.129 62.981 63.100 0.017 0.000 0.794 272 P CB 1.569 33.296 31.700 0.046 0.000 0.955 273 S N 1.646 117.317 115.700 -0.049 0.000 2.406 273 S HA 0.124 4.594 4.470 0.000 0.000 0.224 273 S C 1.600 176.163 174.600 -0.062 0.000 1.030 273 S CA 1.194 59.364 58.200 -0.049 0.000 0.958 273 S CB -1.123 62.046 63.200 -0.052 0.000 0.811 273 S HN 0.734 nan 8.310 nan 0.000 0.489 274 G N 1.482 110.218 108.800 -0.108 0.000 2.527 274 G HA2 -0.369 3.592 3.960 0.000 0.000 0.218 274 G HA3 -0.369 3.592 3.960 0.000 0.000 0.218 274 G C 0.879 175.702 174.900 -0.128 0.000 1.177 274 G CA 0.567 45.598 45.100 -0.115 0.000 0.695 274 G HN 0.536 nan 8.290 nan 0.000 0.517 275 E N 1.131 121.274 120.200 -0.095 0.000 2.085 275 E HA -0.029 4.322 4.350 0.000 0.000 0.194 275 E C 2.609 179.145 176.600 -0.107 0.000 0.994 275 E CA 1.842 58.191 56.400 -0.085 0.000 0.801 275 E CB -0.736 28.927 29.700 -0.062 0.000 0.743 275 E HN 0.609 nan 8.360 nan 0.000 0.453 276 G N 0.577 109.301 108.800 -0.126 0.000 2.422 276 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 276 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 276 G C 1.630 176.415 174.900 -0.192 0.000 1.146 276 G CA 0.906 45.927 45.100 -0.132 0.000 0.769 276 G HN 0.413 nan 8.290 nan 0.000 0.547 277 A N 0.177 122.788 122.820 -0.349 0.000 1.898 277 A HA 0.102 4.422 4.320 0.000 0.000 0.216 277 A C 2.607 180.092 177.584 -0.165 0.000 1.181 277 A CA 1.719 53.453 52.037 -0.505 0.000 0.620 277 A CB -0.631 17.823 19.000 -0.911 0.000 0.819 277 A HN 0.236 nan 8.150 nan 0.000 0.442 278 V N 0.125 119.961 119.914 -0.130 0.000 2.255 278 V HA -0.326 3.795 4.120 0.000 0.000 0.247 278 V C 2.663 178.718 176.094 -0.066 0.000 1.051 278 V CA 2.447 64.701 62.300 -0.076 0.000 1.018 278 V CB -0.845 30.933 31.823 -0.074 0.000 0.641 278 V HN 0.540 nan 8.190 nan 0.000 0.445 279 R N -1.046 119.412 120.500 -0.070 0.000 2.091 279 R HA -0.221 4.120 4.340 0.000 0.000 0.238 279 R C 2.427 178.701 176.300 -0.043 0.000 1.136 279 R CA 1.847 57.911 56.100 -0.060 0.000 0.959 279 R CB -0.960 29.303 30.300 -0.062 0.000 0.856 279 R HN 0.602 nan 8.270 nan 0.000 0.437 280 C N 0.718 120.004 119.300 -0.023 0.000 2.432 280 C HA -0.098 4.362 4.460 0.000 0.000 0.277 280 C C 2.641 177.655 174.990 0.040 0.000 1.249 280 C CA 0.924 59.955 59.018 0.021 0.000 1.725 280 C CB -0.722 27.081 27.740 0.105 0.000 2.028 280 C HN 0.469 nan 8.230 nan 0.000 0.477 281 M N 0.018 119.657 119.600 0.065 0.000 2.117 281 M HA -0.163 4.317 4.480 0.000 0.000 0.262 281 M C 2.286 178.577 176.300 -0.014 0.000 1.065 281 M CA 1.892 57.225 55.300 0.056 0.000 1.114 281 M CB -0.479 32.166 32.600 0.076 0.000 1.361 281 M HN 0.371 nan 8.290 nan 0.000 0.408 282 K N 0.023 120.393 120.400 -0.051 0.000 2.097 282 K HA -0.159 4.161 4.320 0.000 0.000 0.206 282 K C 1.985 178.580 176.600 -0.008 0.000 1.049 282 K CA 1.460 57.713 56.287 -0.057 0.000 0.933 282 K CB -0.197 32.263 32.500 -0.067 0.000 0.717 282 K HN 0.331 nan 8.250 nan 0.000 0.442 283 M N 0.230 119.818 119.600 -0.021 0.000 2.117 283 M HA -0.151 4.329 4.480 0.000 0.000 0.262 283 M C 2.040 178.353 176.300 0.021 0.000 1.065 283 M CA 1.741 57.025 55.300 -0.026 0.000 1.114 283 M CB -0.044 32.512 32.600 -0.073 0.000 1.361 283 M HN 0.168 nan 8.290 nan 0.000 0.408 284 A N 0.216 123.050 122.820 0.025 0.000 1.969 284 A HA -0.107 4.214 4.320 0.000 0.000 0.218 284 A C 1.919 179.548 177.584 0.074 0.000 1.169 284 A CA 1.450 53.522 52.037 0.059 0.000 0.635 284 A CB -0.582 18.461 19.000 0.072 0.000 0.810 284 A HN 0.641 nan 8.150 nan 0.000 0.445 285 M N -0.881 118.754 119.600 0.058 0.000 2.558 285 M HA 0.024 4.505 4.480 0.000 0.000 0.255 285 M C 0.781 177.111 176.300 0.051 0.000 1.113 285 M CA 0.181 55.508 55.300 0.045 0.000 1.097 285 M CB -0.125 32.474 32.600 -0.002 0.000 1.426 285 M HN 0.447 nan 8.290 nan 0.000 0.488 286 H N 0.830 119.892 119.070 -0.014 0.000 3.107 286 H HA 0.011 4.568 4.556 0.000 0.000 0.301 286 H C 1.049 176.376 175.328 -0.002 0.000 0.981 286 H CA 1.606 57.645 56.048 -0.015 0.000 1.443 286 H CB 0.448 30.199 29.762 -0.018 0.000 1.479 286 H HN 0.573 nan 8.280 nan 0.000 0.564 287 G N 4.036 112.557 108.800 -0.466 0.000 2.184 287 G HA2 -0.289 3.671 3.960 0.000 0.000 0.264 287 G HA3 -0.289 3.671 3.960 0.000 0.000 0.264 287 G C 0.283 175.112 174.900 -0.119 0.000 0.975 287 G CA 0.321 45.236 45.100 -0.308 0.000 0.642 287 G HN 0.603 nan 8.290 nan 0.000 0.536 288 V N 2.798 122.671 119.914 -0.068 0.000 2.387 288 V HA 0.297 4.418 4.120 0.000 0.000 0.260 288 V C 1.217 177.299 176.094 -0.021 0.000 1.054 288 V CA 0.402 62.690 62.300 -0.020 0.000 0.967 288 V CB 1.165 32.997 31.823 0.014 0.000 1.036 288 V HN 0.499 nan 8.190 nan 0.000 0.481 289 D N 2.735 123.123 120.400 -0.020 0.000 2.324 289 D HA -0.020 4.620 4.640 0.000 0.000 0.235 289 D C 0.715 177.015 176.300 0.000 0.000 1.095 289 D CA 0.096 54.086 54.000 -0.017 0.000 0.871 289 D CB 0.022 40.810 40.800 -0.021 0.000 0.906 289 D HN 0.587 nan 8.370 nan 0.000 0.522 290 T N -2.717 111.844 114.554 0.012 0.000 2.924 290 T HA 0.605 4.955 4.350 0.000 0.000 0.291 290 T C -2.750 171.976 174.700 0.042 0.000 1.045 290 T CA -1.763 60.351 62.100 0.023 0.000 1.015 290 T CB 2.149 71.030 68.868 0.022 0.000 1.103 290 T HN -0.179 nan 8.240 nan 0.000 0.496 291 P HA 0.330 nan 4.420 nan 0.000 0.274 291 P C -0.467 176.884 177.300 0.084 0.000 1.237 291 P CA -0.686 62.461 63.100 0.078 0.000 0.793 291 P CB 0.447 32.185 31.700 0.063 0.000 0.977 292 I N 2.788 123.435 120.570 0.128 0.000 2.436 292 I HA 0.022 4.192 4.170 0.000 0.000 0.289 292 I C 1.279 177.397 176.117 0.000 0.000 1.083 292 I CA 0.333 61.682 61.300 0.082 0.000 1.372 292 I CB -0.115 37.967 38.000 0.137 0.000 1.408 292 I HN 0.319 nan 8.210 nan 0.000 0.516 293 D N 4.874 125.287 120.400 0.020 0.000 2.216 293 D HA -0.073 4.567 4.640 0.000 0.000 0.208 293 D C 0.069 176.404 176.300 0.058 0.000 0.960 293 D CA 1.378 55.394 54.000 0.028 0.000 0.861 293 D CB 0.378 41.206 40.800 0.047 0.000 0.985 293 D HN 0.529 nan 8.370 nan 0.000 0.493 294 Y N 0.368 120.619 120.300 -0.081 0.000 2.470 294 Y HA 0.459 5.010 4.550 0.000 0.000 0.341 294 Y C -1.885 173.963 175.900 -0.087 0.000 1.021 294 Y CA -1.051 56.992 58.100 -0.095 0.000 1.025 294 Y CB 1.474 39.880 38.460 -0.091 0.000 1.266 294 Y HN -0.251 nan 8.280 nan 0.000 0.448 295 L N 7.293 127.907 121.223 -1.015 0.000 2.319 295 L HA 0.439 4.779 4.340 0.000 0.000 0.281 295 L C -0.928 175.297 176.870 -1.075 0.000 1.005 295 L CA -0.547 53.815 54.840 -0.797 0.000 0.828 295 L CB 0.926 42.724 42.059 -0.434 0.000 1.227 295 L HN 0.786 nan 8.230 nan 0.000 0.415 296 N N 3.546 121.795 118.700 -0.752 0.000 2.415 296 N HA 0.061 4.801 4.740 0.000 0.000 0.250 296 N C -0.220 175.194 175.510 -0.160 0.000 1.127 296 N CA -0.138 52.733 53.050 -0.299 0.000 0.945 296 N CB 0.948 39.437 38.487 0.004 0.000 1.196 296 N HN 0.684 nan 8.380 nan 0.000 0.499 297 S N 2.738 118.384 115.700 -0.091 0.000 2.593 297 S HA 0.003 4.473 4.470 0.000 0.000 0.269 297 S C 1.323 175.898 174.600 -0.041 0.000 1.334 297 S CA -0.264 57.931 58.200 -0.009 0.000 1.015 297 S CB 1.267 64.555 63.200 0.146 0.000 0.912 297 S HN 0.739 nan 8.310 nan 0.000 0.541 298 H N 2.414 121.385 119.070 -0.164 0.000 2.326 298 H HA 0.133 4.689 4.556 0.000 0.000 0.301 298 H C 1.533 176.753 175.328 -0.179 0.000 1.081 298 H CA 1.509 57.410 56.048 -0.246 0.000 1.334 298 H CB -1.091 28.457 29.762 -0.357 0.000 1.385 298 H HN 1.133 nan 8.280 nan 0.000 0.504 299 G N 0.689 109.371 108.800 -0.197 0.000 2.121 299 G HA2 -0.300 3.660 3.960 0.000 0.000 0.237 299 G HA3 -0.300 3.660 3.960 0.000 0.000 0.237 299 G C 0.974 175.593 174.900 -0.467 0.000 0.628 299 G CA 0.963 45.879 45.100 -0.308 0.000 1.062 299 G HN 0.814 nan 8.290 nan 0.000 0.350 300 T N -1.592 112.681 114.554 -0.468 0.000 3.081 300 T HA 0.374 4.725 4.350 0.000 0.000 0.255 300 T C 1.404 176.026 174.700 -0.130 0.000 1.113 300 T CA 1.091 62.942 62.100 -0.416 0.000 1.082 300 T CB 0.312 68.917 68.868 -0.438 0.000 0.939 300 T HN 2.026 nan 8.240 nan 0.000 0.506 301 S N 1.011 116.630 115.700 -0.135 0.000 3.807 301 S HA -0.136 4.335 4.470 0.000 0.000 0.304 301 S C 0.192 174.831 174.600 0.066 0.000 1.152 301 S CA 0.537 58.701 58.200 -0.060 0.000 0.852 301 S CB -2.244 60.920 63.200 -0.061 0.000 0.924 301 S HN 1.208 nan 8.310 nan 0.000 0.545 302 T N -0.637 113.979 114.554 0.103 0.000 2.902 302 T HA 0.671 5.021 4.350 0.000 0.000 0.283 302 T C -1.377 173.399 174.700 0.127 0.000 1.009 302 T CA -1.480 60.715 62.100 0.158 0.000 1.051 302 T CB 1.494 70.504 68.868 0.236 0.000 0.999 302 T HN -0.000 nan 8.240 nan 0.000 0.474 303 P HA -0.100 nan 4.420 nan 0.000 0.213 303 P C 1.653 179.017 177.300 0.107 0.000 1.170 303 P CA 0.592 63.753 63.100 0.102 0.000 0.902 303 P CB -0.059 31.694 31.700 0.089 0.000 0.789 304 V N -0.331 119.651 119.914 0.113 0.000 2.346 304 V HA -0.059 4.061 4.120 0.000 0.000 0.244 304 V C 2.635 178.808 176.094 0.131 0.000 1.037 304 V CA 2.287 64.650 62.300 0.106 0.000 1.029 304 V CB -1.875 30.002 31.823 0.091 0.000 0.663 304 V HN 0.156 nan 8.190 nan 0.000 0.454 305 G N 0.117 109.016 108.800 0.166 0.000 2.476 305 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 305 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 305 G C 1.190 176.221 174.900 0.219 0.000 1.164 305 G CA 1.413 46.637 45.100 0.207 0.000 0.768 305 G HN 0.502 nan 8.290 nan 0.000 0.560 306 D N 0.038 120.564 120.400 0.210 0.000 2.104 306 D HA -0.130 4.510 4.640 0.000 0.000 0.194 306 D C 2.926 179.411 176.300 0.309 0.000 0.994 306 D CA 1.806 55.997 54.000 0.319 0.000 0.830 306 D CB -0.624 40.354 40.800 0.296 0.000 0.959 306 D HN 0.363 nan 8.370 nan 0.000 0.452 307 V N -1.201 118.829 119.914 0.193 0.000 2.548 307 V HA -0.083 4.038 4.120 0.000 0.000 0.249 307 V C 2.043 178.189 176.094 0.087 0.000 1.055 307 V CA 1.038 63.405 62.300 0.112 0.000 1.065 307 V CB -0.411 31.460 31.823 0.078 0.000 0.681 307 V HN -0.062 nan 8.190 nan 0.000 0.462 308 K N 0.811 121.270 120.400 0.098 0.000 2.032 308 K HA -0.209 4.111 4.320 0.000 0.000 0.209 308 K C 2.244 178.886 176.600 0.070 0.000 1.048 308 K CA 2.201 58.528 56.287 0.066 0.000 0.927 308 K CB -0.405 32.130 32.500 0.059 0.000 0.712 308 K HN 0.785 nan 8.250 nan 0.000 0.441 309 E N 0.789 121.077 120.200 0.146 0.000 2.077 309 E HA -0.148 4.202 4.350 0.000 0.000 0.193 309 E C 2.187 178.868 176.600 0.135 0.000 0.989 309 E CA 0.766 57.285 56.400 0.198 0.000 0.800 309 E CB -0.021 29.909 29.700 0.384 0.000 0.746 309 E HN 0.168 nan 8.360 nan 0.000 0.452 310 L N 0.473 121.743 121.223 0.078 0.000 2.042 310 L HA -0.193 4.147 4.340 0.000 0.000 0.210 310 L C 2.715 179.587 176.870 0.004 0.000 1.076 310 L CA 1.188 56.011 54.840 -0.028 0.000 0.749 310 L CB -0.514 41.462 42.059 -0.138 0.000 0.893 310 L HN 0.245 nan 8.230 nan 0.000 0.432 311 A N -0.105 122.725 122.820 0.016 0.000 1.933 311 A HA -0.167 4.153 4.320 0.000 0.000 0.218 311 A C 2.522 180.117 177.584 0.019 0.000 1.175 311 A CA 1.704 53.749 52.037 0.013 0.000 0.628 311 A CB -0.664 18.341 19.000 0.009 0.000 0.814 311 A HN 0.416 nan 8.150 nan 0.000 0.444 312 A N -0.294 122.539 122.820 0.022 0.000 1.902 312 A HA -0.041 4.279 4.320 0.000 0.000 0.217 312 A C 1.945 179.569 177.584 0.067 0.000 1.181 312 A CA 1.694 53.739 52.037 0.015 0.000 0.623 312 A CB -0.532 18.454 19.000 -0.023 0.000 0.818 312 A HN 0.385 nan 8.150 nan 0.000 0.443 313 I N -0.326 120.316 120.570 0.120 0.000 2.163 313 I HA -0.196 3.974 4.170 0.000 0.000 0.243 313 I C 2.472 178.724 176.117 0.225 0.000 1.085 313 I CA 1.733 63.165 61.300 0.220 0.000 1.347 313 I CB -0.691 37.397 38.000 0.147 0.000 1.044 313 I HN 0.371 nan 8.210 nan 0.000 0.408 314 R N 0.196 120.761 120.500 0.109 0.000 2.120 314 R HA -0.220 4.120 4.340 0.000 0.000 0.234 314 R C 2.231 178.571 176.300 0.066 0.000 1.123 314 R CA 1.351 57.502 56.100 0.086 0.000 0.975 314 R CB -0.086 30.235 30.300 0.035 0.000 0.866 314 R HN 0.261 nan 8.270 nan 0.000 0.446 315 E N -0.166 120.055 120.200 0.035 0.000 2.072 315 E HA -0.115 4.236 4.350 0.000 0.000 0.191 315 E C 1.711 178.286 176.600 -0.042 0.000 0.985 315 E CA 1.420 57.818 56.400 -0.004 0.000 0.801 315 E CB -0.097 29.593 29.700 -0.018 0.000 0.750 315 E HN 0.168 nan 8.360 nan 0.000 0.452 316 V N -0.330 119.540 119.914 -0.073 0.000 2.323 316 V HA -0.152 3.969 4.120 0.000 0.000 0.244 316 V C 1.697 177.552 176.094 -0.399 0.000 1.041 316 V CA 1.813 63.940 62.300 -0.290 0.000 1.025 316 V CB -0.430 31.120 31.823 -0.455 0.000 0.656 316 V HN 0.266 nan 8.190 nan 0.000 0.451 317 F N -0.515 119.433 119.950 -0.004 0.000 2.731 317 F HA 0.489 5.016 4.527 0.000 0.000 0.298 317 F C 1.790 177.586 175.800 -0.007 0.000 1.106 317 F CA 0.609 58.605 58.000 -0.006 0.000 1.329 317 F CB -0.194 38.800 39.000 -0.010 0.000 1.100 317 F HN 0.266 nan 8.300 nan 0.000 0.592 318 G N 0.957 109.832 108.800 0.125 0.000 2.596 318 G HA2 -0.360 3.601 3.960 0.000 0.000 0.304 318 G HA3 -0.360 3.601 3.960 0.000 0.000 0.304 318 G C 0.596 175.544 174.900 0.080 0.000 1.189 318 G CA 0.716 45.860 45.100 0.074 0.000 0.986 318 G HN 0.260 nan 8.290 nan 0.000 0.548 319 D N 1.353 121.790 120.400 0.062 0.000 2.340 319 D HA 0.181 4.821 4.640 0.000 0.000 0.217 319 D C 1.150 177.479 176.300 0.048 0.000 1.081 319 D CA 0.405 54.431 54.000 0.044 0.000 0.842 319 D CB 0.361 41.178 40.800 0.028 0.000 0.934 319 D HN 0.411 nan 8.370 nan 0.000 0.511 320 K N 0.675 121.125 120.400 0.084 0.000 3.147 320 K HA 0.138 4.458 4.320 0.000 0.000 0.214 320 K C 0.028 176.660 176.600 0.053 0.000 1.221 320 K CA -0.204 56.129 56.287 0.077 0.000 1.117 320 K CB 0.956 33.519 32.500 0.105 0.000 1.278 320 K HN -0.175 nan 8.250 nan 0.000 0.479 321 S N 2.667 118.357 115.700 -0.017 0.000 2.573 321 S HA 0.043 4.514 4.470 0.000 0.000 0.297 321 S C -1.705 172.734 174.600 -0.269 0.000 1.280 321 S CA -1.026 57.069 58.200 -0.175 0.000 1.061 321 S CB 0.314 63.442 63.200 -0.121 0.000 0.812 321 S HN 0.226 nan 8.310 nan 0.000 0.500 322 P HA 0.312 nan 4.420 nan 0.000 0.277 322 P C -0.993 176.180 177.300 -0.211 0.000 1.276 322 P CA -0.617 62.271 63.100 -0.353 0.000 0.788 322 P CB 0.272 31.662 31.700 -0.516 0.000 1.114 323 A N 0.643 123.412 122.820 -0.086 0.000 2.440 323 A HA 0.466 4.786 4.320 0.000 0.000 0.251 323 A C 0.195 177.772 177.584 -0.012 0.000 1.089 323 A CA -0.189 51.856 52.037 0.013 0.000 0.779 323 A CB -0.786 18.287 19.000 0.121 0.000 1.022 323 A HN 0.425 nan 8.150 nan 0.000 0.492 324 I N 2.043 122.608 120.570 -0.009 0.000 2.498 324 I HA 0.481 4.652 4.170 0.000 0.000 0.290 324 I C 0.055 176.237 176.117 0.109 0.000 1.032 324 I CA -0.222 61.041 61.300 -0.062 0.000 1.073 324 I CB 2.430 40.369 38.000 -0.102 0.000 1.251 324 I HN 0.734 nan 8.210 nan 0.000 0.426 325 S N 3.865 119.666 115.700 0.169 0.000 2.546 325 S HA 0.841 5.311 4.470 0.000 0.000 0.274 325 S C -0.817 173.871 174.600 0.146 0.000 1.121 325 S CA -0.864 57.458 58.200 0.202 0.000 0.887 325 S CB 2.041 65.379 63.200 0.230 0.000 1.094 325 S HN 0.738 nan 8.310 nan 0.000 0.474 326 A N 2.013 124.891 122.820 0.096 0.000 2.294 326 A HA 0.569 4.889 4.320 0.000 0.000 0.316 326 A C 1.198 178.760 177.584 -0.037 0.000 1.359 326 A CA -0.267 51.759 52.037 -0.017 0.000 0.956 326 A CB -0.345 18.540 19.000 -0.192 0.000 1.155 326 A HN 1.227 nan 8.150 nan 0.000 0.544 327 T N 0.148 114.696 114.554 -0.010 0.000 3.072 327 T HA -0.074 4.277 4.350 0.000 0.000 0.266 327 T C 1.337 175.986 174.700 -0.084 0.000 1.127 327 T CA 1.161 63.228 62.100 -0.054 0.000 1.107 327 T CB -0.251 68.583 68.868 -0.057 0.000 0.910 327 T HN 0.644 nan 8.240 nan 0.000 0.513 328 K N 1.129 121.472 120.400 -0.095 0.000 2.283 328 K HA 0.171 4.491 4.320 0.000 0.000 0.202 328 K C 2.624 179.168 176.600 -0.093 0.000 1.048 328 K CA 0.885 57.108 56.287 -0.107 0.000 0.948 328 K CB -0.323 32.057 32.500 -0.201 0.000 0.742 328 K HN 0.478 nan 8.250 nan 0.000 0.458 329 A N 1.017 123.772 122.820 -0.109 0.000 2.019 329 A HA -0.137 4.183 4.320 0.000 0.000 0.219 329 A C 2.015 179.557 177.584 -0.069 0.000 1.164 329 A CA 1.313 53.294 52.037 -0.093 0.000 0.644 329 A CB -0.274 18.667 19.000 -0.099 0.000 0.805 329 A HN 0.183 nan 8.150 nan 0.000 0.449 330 M N -1.021 118.533 119.600 -0.075 0.000 2.191 330 M HA -0.060 4.421 4.480 0.000 0.000 0.262 330 M C 2.319 178.584 176.300 -0.059 0.000 1.083 330 M CA 1.827 57.083 55.300 -0.074 0.000 1.154 330 M CB -0.272 32.260 32.600 -0.112 0.000 1.344 330 M HN 0.588 nan 8.290 nan 0.000 0.431 331 T N -2.399 112.117 114.554 -0.064 0.000 3.065 331 T HA 0.411 4.761 4.350 0.000 0.000 0.252 331 T C 1.047 175.753 174.700 0.011 0.000 1.099 331 T CA 0.318 62.400 62.100 -0.030 0.000 1.063 331 T CB -0.219 68.648 68.868 -0.003 0.000 0.948 331 T HN 0.573 nan 8.240 nan 0.000 0.506 332 G N 1.313 110.124 108.800 0.018 0.000 2.796 332 G HA2 -0.194 3.767 3.960 0.000 0.000 0.226 332 G HA3 -0.194 3.767 3.960 0.000 0.000 0.226 332 G C -0.775 174.171 174.900 0.077 0.000 1.381 332 G CA -0.236 44.906 45.100 0.069 0.000 0.867 332 G HN 0.829 nan 8.290 nan 0.000 0.552 333 H N 0.617 119.670 119.070 -0.029 0.000 2.623 333 H HA 0.602 5.159 4.556 0.001 0.000 0.299 333 H C 1.556 176.789 175.328 -0.158 0.000 1.052 333 H CA -0.097 55.843 56.048 -0.180 0.000 1.231 333 H CB 0.709 30.186 29.762 -0.474 0.000 1.389 333 H HN 0.803 nan 8.280 nan 0.000 0.469 334 S N 4.476 120.225 115.700 0.082 0.000 2.631 334 S HA 0.136 4.607 4.470 0.000 0.000 0.217 334 S C 1.288 175.804 174.600 -0.139 0.000 0.958 334 S CA 0.124 58.293 58.200 -0.052 0.000 0.920 334 S CB -0.366 62.820 63.200 -0.023 0.000 0.776 334 S HN 0.736 nan 8.310 nan 0.000 0.517 335 L N -0.253 120.769 121.223 -0.335 0.000 4.698 335 L HA -0.323 4.017 4.340 0.000 0.000 0.053 335 L C 2.163 178.970 176.870 -0.106 0.000 3.624 335 L CA 1.475 56.054 54.840 -0.435 0.000 1.214 335 L CB -1.984 39.827 42.059 -0.414 0.000 3.190 335 L HN 0.440 nan 8.230 nan 0.000 0.946 336 G N -1.306 107.455 108.800 -0.065 0.000 2.484 336 G HA2 0.172 4.133 3.960 0.000 0.000 0.218 336 G HA3 0.172 4.133 3.960 0.000 0.000 0.218 336 G C 1.206 176.105 174.900 -0.003 0.000 1.130 336 G CA 1.048 46.144 45.100 -0.006 0.000 0.784 336 G HN 0.803 nan 8.290 nan 0.000 0.543 337 A N 0.400 123.212 122.820 -0.014 0.000 2.238 337 A HA 0.649 4.969 4.320 0.000 0.000 0.210 337 A C 2.500 180.056 177.584 -0.047 0.000 1.179 337 A CA 1.232 53.254 52.037 -0.025 0.000 0.827 337 A CB -0.172 18.816 19.000 -0.019 0.000 0.856 337 A HN 0.467 nan 8.150 nan 0.000 0.488 338 A N 0.090 122.899 122.820 -0.017 0.000 1.902 338 A HA 0.115 4.435 4.320 0.000 0.000 0.217 338 A C 2.321 179.865 177.584 -0.066 0.000 1.181 338 A CA 1.842 53.873 52.037 -0.009 0.000 0.623 338 A CB -1.240 17.811 19.000 0.085 0.000 0.818 338 A HN 0.650 nan 8.150 nan 0.000 0.443 339 G N -0.811 107.951 108.800 -0.062 0.000 2.459 339 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 339 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 339 G C 1.657 176.481 174.900 -0.126 0.000 1.183 339 G CA 1.348 46.391 45.100 -0.095 0.000 0.776 339 G HN 0.574 nan 8.290 nan 0.000 0.552 340 V N 0.061 119.900 119.914 -0.124 0.000 2.453 340 V HA -0.099 4.021 4.120 0.000 0.000 0.247 340 V C 2.733 178.682 176.094 -0.242 0.000 1.048 340 V CA 2.432 64.641 62.300 -0.153 0.000 1.049 340 V CB -0.213 31.541 31.823 -0.115 0.000 0.672 340 V HN 0.498 nan 8.190 nan 0.000 0.457 341 Q N -0.467 119.163 119.800 -0.285 0.000 2.079 341 Q HA -0.237 4.103 4.340 0.000 0.000 0.200 341 Q C 2.181 177.618 176.000 -0.939 0.000 0.974 341 Q CA 2.150 57.632 55.803 -0.535 0.000 0.840 341 Q CB -0.094 28.416 28.738 -0.380 0.000 0.898 341 Q HN 0.718 nan 8.270 nan 0.000 0.430 342 E N 0.323 120.221 120.200 -0.503 0.000 2.152 342 E HA -0.103 4.247 4.350 0.000 0.000 0.192 342 E C 1.924 178.417 176.600 -0.178 0.000 0.983 342 E CA 0.650 56.890 56.400 -0.268 0.000 0.818 342 E CB -0.044 29.631 29.700 -0.041 0.000 0.758 342 E HN 0.321 nan 8.360 nan 0.000 0.467 343 A N 1.208 123.914 122.820 -0.190 0.000 1.908 343 A HA -0.215 4.105 4.320 0.000 0.000 0.218 343 A C 2.156 179.643 177.584 -0.163 0.000 1.181 343 A CA 1.252 53.204 52.037 -0.141 0.000 0.627 343 A CB -0.615 18.300 19.000 -0.141 0.000 0.818 343 A HN 0.166 nan 8.150 nan 0.000 0.445 344 I N -1.673 118.736 120.570 -0.268 0.000 2.252 344 I HA -0.251 3.919 4.170 0.000 0.000 0.245 344 I C 2.311 178.370 176.117 -0.098 0.000 1.102 344 I CA 1.148 62.303 61.300 -0.242 0.000 1.385 344 I CB -0.404 37.421 38.000 -0.293 0.000 1.064 344 I HN 0.390 nan 8.210 nan 0.000 0.414 345 Y N 0.719 120.998 120.300 -0.034 0.000 2.181 345 Y HA -0.197 4.353 4.550 0.001 0.000 0.288 345 Y C 2.921 178.796 175.900 -0.043 0.000 1.146 345 Y CA 0.828 58.918 58.100 -0.017 0.000 1.164 345 Y CB -1.409 37.048 38.460 -0.005 0.000 0.982 345 Y HN 0.095 nan 8.280 nan 0.000 0.515 346 S N -0.039 115.739 115.700 0.130 0.000 2.356 346 S HA -0.142 4.329 4.470 0.000 0.000 0.223 346 S C 2.043 176.655 174.600 0.021 0.000 1.032 346 S CA 1.107 59.367 58.200 0.101 0.000 1.005 346 S CB -0.553 62.721 63.200 0.123 0.000 0.867 346 S HN 0.179 nan 8.310 nan 0.000 0.449 347 L N 1.519 122.739 121.223 -0.005 0.000 2.042 347 L HA -0.005 4.335 4.340 0.000 0.000 0.210 347 L C 2.113 179.015 176.870 0.054 0.000 1.076 347 L CA 1.494 56.323 54.840 -0.018 0.000 0.749 347 L CB -1.261 40.705 42.059 -0.154 0.000 0.893 347 L HN 0.319 nan 8.230 nan 0.000 0.432 348 L N -2.040 119.240 121.223 0.095 0.000 2.141 348 L HA -0.198 4.142 4.340 0.000 0.000 0.209 348 L C 2.477 179.511 176.870 0.274 0.000 1.094 348 L CA 0.909 55.921 54.840 0.287 0.000 0.763 348 L CB -0.376 41.876 42.059 0.322 0.000 0.908 348 L HN 0.261 nan 8.230 nan 0.000 0.437 349 M N -0.802 118.738 119.600 -0.100 0.000 2.175 349 M HA -0.213 4.267 4.480 0.000 0.000 0.264 349 M C 2.302 178.482 176.300 -0.200 0.000 1.063 349 M CA 1.621 56.594 55.300 -0.545 0.000 1.119 349 M CB -0.172 31.913 32.600 -0.858 0.000 1.377 349 M HN 0.259 nan 8.290 nan 0.000 0.415 350 L N -0.074 121.106 121.223 -0.073 0.000 2.005 350 L HA -0.226 4.114 4.340 0.000 0.000 0.207 350 L C 2.416 179.302 176.870 0.026 0.000 1.072 350 L CA 1.686 56.520 54.840 -0.009 0.000 0.744 350 L CB -0.307 41.766 42.059 0.023 0.000 0.895 350 L HN 0.263 nan 8.230 nan 0.000 0.433 351 E N -0.588 119.644 120.200 0.055 0.000 2.077 351 E HA -0.232 4.119 4.350 0.000 0.000 0.193 351 E C 1.799 178.298 176.600 -0.168 0.000 0.989 351 E CA 1.512 57.884 56.400 -0.047 0.000 0.800 351 E CB 0.034 29.724 29.700 -0.017 0.000 0.746 351 E HN 0.501 nan 8.360 nan 0.000 0.452 352 H N -1.563 117.626 119.070 0.197 0.000 2.594 352 H HA 0.300 4.857 4.556 0.000 0.000 0.279 352 H C 0.521 176.001 175.328 0.254 0.000 1.042 352 H CA 0.516 56.697 56.048 0.221 0.000 1.177 352 H CB 0.691 30.615 29.762 0.270 0.000 1.524 352 H HN 0.275 nan 8.280 nan 0.000 0.537 353 G N 1.980 110.933 108.800 0.256 0.000 2.351 353 G HA2 -0.245 3.715 3.960 0.000 0.000 0.297 353 G HA3 -0.245 3.715 3.960 0.000 0.000 0.297 353 G C -0.201 174.849 174.900 0.250 0.000 1.054 353 G CA 0.653 45.853 45.100 0.168 0.000 1.123 353 G HN 0.517 nan 8.290 nan 0.000 0.512 354 F N -1.832 118.102 119.950 -0.026 0.000 2.686 354 F HA 0.822 5.349 4.527 0.000 0.000 0.311 354 F C -0.721 174.984 175.800 -0.159 0.000 1.128 354 F CA -2.241 55.719 58.000 -0.066 0.000 0.946 354 F CB 1.194 40.166 39.000 -0.046 0.000 1.336 354 F HN 0.042 nan 8.300 nan 0.000 0.457 355 I N 2.781 123.218 120.570 -0.223 0.000 2.362 355 I HA 0.592 4.763 4.170 0.000 0.000 0.289 355 I C 0.207 176.217 176.117 -0.180 0.000 0.994 355 I CA -0.995 60.046 61.300 -0.433 0.000 1.158 355 I CB 1.551 39.414 38.000 -0.228 0.000 1.315 355 I HN 0.925 nan 8.210 nan 0.000 0.451 356 A N 9.156 131.781 122.820 -0.325 0.000 2.462 356 A HA 0.467 4.787 4.320 0.000 0.000 0.243 356 A C -2.330 175.261 177.584 0.011 0.000 1.076 356 A CA -0.997 51.037 52.037 -0.005 0.000 0.773 356 A CB -0.375 18.600 19.000 -0.041 0.000 1.010 356 A HN 0.438 nan 8.150 nan 0.000 0.493 357 P HA 0.145 nan 4.420 nan 0.000 0.279 357 P C -0.380 176.941 177.300 0.034 0.000 1.239 357 P CA -0.217 62.905 63.100 0.038 0.000 0.789 357 P CB 1.195 32.912 31.700 0.027 0.000 0.933 358 S N 2.846 118.577 115.700 0.052 0.000 2.411 358 S HA 0.354 4.824 4.470 0.000 0.000 0.304 358 S C 0.627 175.242 174.600 0.025 0.000 1.098 358 S CA -0.716 57.513 58.200 0.049 0.000 1.068 358 S CB -1.352 61.911 63.200 0.106 0.000 1.032 358 S HN 0.332 nan 8.310 nan 0.000 0.511 359 I N 1.913 122.479 120.570 -0.006 0.000 2.934 359 I HA 0.542 4.713 4.170 0.000 0.000 0.315 359 I C 0.362 176.462 176.117 -0.028 0.000 0.997 359 I CA -0.690 60.601 61.300 -0.015 0.000 1.184 359 I CB 0.446 38.431 38.000 -0.026 0.000 1.400 359 I HN 0.467 nan 8.210 nan 0.000 0.549 360 N N 1.093 119.776 118.700 -0.029 0.000 2.741 360 N HA -0.180 4.561 4.740 0.000 0.000 0.251 360 N C -0.549 174.946 175.510 -0.025 0.000 1.112 360 N CA 0.990 54.013 53.050 -0.045 0.000 0.750 360 N CB -1.613 36.820 38.487 -0.090 0.000 1.119 360 N HN 0.638 nan 8.380 nan 0.000 0.561 361 I N 1.118 121.692 120.570 0.006 0.000 2.241 361 I HA 0.050 4.220 4.170 0.000 0.000 0.294 361 I C 1.514 177.653 176.117 0.038 0.000 1.145 361 I CA -0.079 61.241 61.300 0.033 0.000 1.261 361 I CB 0.378 38.413 38.000 0.058 0.000 1.475 361 I HN 0.042 nan 8.210 nan 0.000 0.533 362 E N 3.463 123.690 120.200 0.046 0.000 2.051 362 E HA -0.046 4.305 4.350 0.000 0.000 0.189 362 E C 0.594 177.235 176.600 0.069 0.000 0.979 362 E CA 0.879 57.313 56.400 0.056 0.000 0.803 362 E CB 0.388 30.131 29.700 0.072 0.000 0.761 362 E HN 0.532 nan 8.360 nan 0.000 0.451 363 E N 0.765 121.016 120.200 0.085 0.000 2.241 363 E HA 0.184 4.534 4.350 0.000 0.000 0.263 363 E C -1.550 175.082 176.600 0.053 0.000 0.882 363 E CA -0.418 56.025 56.400 0.072 0.000 0.769 363 E CB 1.265 31.023 29.700 0.098 0.000 1.185 363 E HN -0.031 nan 8.360 nan 0.000 0.415 364 L N 3.994 125.244 121.223 0.044 0.000 2.312 364 L HA 0.381 4.721 4.340 0.000 0.000 0.281 364 L C -0.302 176.587 176.870 0.031 0.000 1.070 364 L CA -0.082 54.787 54.840 0.048 0.000 0.805 364 L CB 1.294 43.377 42.059 0.041 0.000 1.174 364 L HN 0.730 nan 8.230 nan 0.000 0.434 365 D N 2.724 123.150 120.400 0.043 0.000 2.472 365 D HA -0.047 4.594 4.640 0.000 0.000 0.237 365 D C 1.264 177.567 176.300 0.005 0.000 1.141 365 D CA 0.363 54.377 54.000 0.024 0.000 0.875 365 D CB 0.931 41.764 40.800 0.054 0.000 1.192 365 D HN 0.597 nan 8.370 nan 0.000 0.450 366 E N 1.257 121.457 120.200 -0.000 0.000 2.108 366 E HA -0.296 4.054 4.350 0.000 0.000 0.203 366 E C 1.336 177.929 176.600 -0.012 0.000 1.022 366 E CA 1.245 57.643 56.400 -0.004 0.000 0.823 366 E CB 0.031 29.730 29.700 -0.001 0.000 0.744 366 E HN 0.635 nan 8.360 nan 0.000 0.456 367 Q N -0.801 118.992 119.800 -0.013 0.000 2.482 367 Q HA 0.082 4.422 4.340 0.000 0.000 0.209 367 Q C 1.521 177.485 176.000 -0.060 0.000 0.961 367 Q CA 0.436 56.225 55.803 -0.024 0.000 0.945 367 Q CB 0.446 29.179 28.738 -0.009 0.000 1.012 367 Q HN 0.174 nan 8.270 nan 0.000 0.515 368 A N 0.927 123.701 122.820 -0.077 0.000 2.178 368 A HA 0.335 4.656 4.320 0.000 0.000 0.211 368 A C 1.137 178.675 177.584 -0.077 0.000 1.157 368 A CA 0.148 52.110 52.037 -0.126 0.000 0.780 368 A CB 0.074 18.983 19.000 -0.151 0.000 0.828 368 A HN 0.288 nan 8.150 nan 0.000 0.476 369 A N -0.788 122.005 122.820 -0.044 0.000 2.540 369 A HA 0.427 4.747 4.320 0.000 0.000 0.239 369 A C 1.625 179.192 177.584 -0.028 0.000 1.061 369 A CA 0.753 52.773 52.037 -0.028 0.000 0.758 369 A CB -0.587 18.403 19.000 -0.016 0.000 0.991 369 A HN 1.939 nan 8.150 nan 0.000 0.502 370 G N 0.904 109.691 108.800 -0.023 0.000 2.213 370 G HA2 -0.186 3.775 3.960 0.000 0.000 0.236 370 G HA3 -0.186 3.775 3.960 0.000 0.000 0.236 370 G C 0.084 174.969 174.900 -0.025 0.000 0.991 370 G CA 0.356 45.445 45.100 -0.017 0.000 0.629 370 G HN 0.820 nan 8.290 nan 0.000 0.517 371 L N -0.175 121.021 121.223 -0.044 0.000 2.304 371 L HA 0.502 4.842 4.340 0.000 0.000 0.268 371 L C 0.540 177.374 176.870 -0.060 0.000 1.010 371 L CA -0.898 53.904 54.840 -0.064 0.000 0.813 371 L CB 1.611 43.611 42.059 -0.099 0.000 1.315 371 L HN 0.170 nan 8.230 nan 0.000 0.445 372 N N 1.616 120.274 118.700 -0.071 0.000 3.105 372 N HA 0.227 4.967 4.740 0.000 0.000 0.256 372 N C -0.942 174.546 175.510 -0.038 0.000 1.174 372 N CA -0.543 52.479 53.050 -0.047 0.000 1.030 372 N CB 0.430 38.890 38.487 -0.044 0.000 1.305 372 N HN 0.342 nan 8.380 nan 0.000 0.509 373 I N 3.438 123.990 120.570 -0.030 0.000 2.347 373 I HA 0.110 4.280 4.170 0.000 0.000 0.294 373 I C 0.310 176.447 176.117 0.034 0.000 1.090 373 I CA -0.360 60.942 61.300 0.003 0.000 1.314 373 I CB 0.649 38.650 38.000 0.002 0.000 1.423 373 I HN 0.082 nan 8.210 nan 0.000 0.503 374 V N 6.974 126.923 119.914 0.057 0.000 2.432 374 V HA 0.166 4.286 4.120 0.000 0.000 0.271 374 V C 1.324 177.455 176.094 0.061 0.000 1.046 374 V CA -0.162 62.172 62.300 0.057 0.000 0.945 374 V CB 1.064 32.927 31.823 0.066 0.000 0.992 374 V HN 0.883 nan 8.190 nan 0.000 0.471 375 T N 0.518 115.100 114.554 0.046 0.000 3.085 375 T HA 0.307 4.657 4.350 0.000 0.000 0.264 375 T C 0.143 174.861 174.700 0.031 0.000 1.019 375 T CA -0.139 61.985 62.100 0.041 0.000 0.910 375 T CB 0.112 69.002 68.868 0.037 0.000 1.059 375 T HN 0.637 nan 8.240 nan 0.000 0.542 376 E N 0.988 121.207 120.200 0.031 0.000 2.331 376 E HA 0.422 4.772 4.350 0.000 0.000 0.275 376 E C -1.150 175.471 176.600 0.036 0.000 0.895 376 E CA -0.567 55.849 56.400 0.026 0.000 0.753 376 E CB 1.654 31.366 29.700 0.019 0.000 1.216 376 E HN 0.072 nan 8.360 nan 0.000 0.434 377 T N 3.126 117.704 114.554 0.041 0.000 2.866 377 T HA 0.134 4.485 4.350 0.000 0.000 0.293 377 T C -0.478 174.262 174.700 0.067 0.000 1.005 377 T CA 0.466 62.611 62.100 0.074 0.000 1.162 377 T CB 0.224 69.120 68.868 0.047 0.000 0.968 377 T HN 0.385 nan 8.240 nan 0.000 0.530 378 T N 3.969 118.579 114.554 0.095 0.000 2.890 378 T HA 0.225 4.575 4.350 0.000 0.000 0.295 378 T C -0.530 174.229 174.700 0.099 0.000 0.993 378 T CA -0.968 61.173 62.100 0.068 0.000 0.979 378 T CB 1.039 69.930 68.868 0.038 0.000 0.967 378 T HN 0.449 nan 8.240 nan 0.000 0.441 379 D N 3.087 123.538 120.400 0.086 0.000 2.425 379 D HA 0.298 4.938 4.640 0.000 0.000 0.247 379 D C 0.417 176.756 176.300 0.064 0.000 1.147 379 D CA 0.317 54.375 54.000 0.097 0.000 0.879 379 D CB 0.876 41.713 40.800 0.061 0.000 1.179 379 D HN 0.407 nan 8.370 nan 0.000 0.456 380 R N 1.426 121.964 120.500 0.064 0.000 2.579 380 R HA 0.047 4.388 4.340 0.000 0.000 0.260 380 R C -1.145 175.173 176.300 0.030 0.000 1.103 380 R CA -0.588 55.533 56.100 0.034 0.000 0.942 380 R CB 1.430 31.739 30.300 0.015 0.000 1.251 380 R HN 0.221 nan 8.270 nan 0.000 0.450 381 E N 4.786 125.002 120.200 0.026 0.000 2.238 381 E HA 0.088 4.439 4.350 0.000 0.000 0.264 381 E C -0.493 176.115 176.600 0.013 0.000 1.136 381 E CA 0.234 56.646 56.400 0.021 0.000 0.929 381 E CB 0.354 30.066 29.700 0.019 0.000 1.010 381 E HN 0.352 nan 8.360 nan 0.000 0.440 382 L N 2.439 123.666 121.223 0.007 0.000 2.343 382 L HA 0.297 4.637 4.340 0.000 0.000 0.275 382 L C 1.381 178.259 176.870 0.013 0.000 1.056 382 L CA -0.394 54.450 54.840 0.007 0.000 0.804 382 L CB 1.458 43.510 42.059 -0.012 0.000 1.203 382 L HN 0.398 nan 8.230 nan 0.000 0.440 383 T N -1.385 113.181 114.554 0.020 0.000 3.075 383 T HA 0.091 4.441 4.350 0.000 0.000 0.251 383 T C 0.261 174.976 174.700 0.025 0.000 0.979 383 T CA 0.307 62.418 62.100 0.018 0.000 1.033 383 T CB 0.668 69.546 68.868 0.016 0.000 1.104 383 T HN 0.597 nan 8.240 nan 0.000 0.473 384 T N 2.923 117.498 114.554 0.036 0.000 2.841 384 T HA 0.681 5.032 4.350 0.000 0.000 0.285 384 T C -0.702 174.035 174.700 0.060 0.000 0.991 384 T CA -0.708 61.418 62.100 0.044 0.000 0.966 384 T CB 2.045 70.940 68.868 0.045 0.000 0.962 384 T HN 0.223 nan 8.240 nan 0.000 0.438 385 V N 1.065 121.018 119.914 0.065 0.000 2.960 385 V HA 0.904 5.024 4.120 0.000 0.000 0.315 385 V C -0.700 175.422 176.094 0.046 0.000 1.087 385 V CA -1.287 61.064 62.300 0.085 0.000 0.982 385 V CB 2.155 34.068 31.823 0.151 0.000 1.039 385 V HN 0.974 nan 8.190 nan 0.000 0.437 386 M N 2.785 122.383 119.600 -0.003 0.000 2.457 386 M HA 0.743 5.223 4.480 0.000 0.000 0.300 386 M C -1.020 175.236 176.300 -0.073 0.000 1.141 386 M CA -0.227 55.066 55.300 -0.012 0.000 0.901 386 M CB 2.186 34.803 32.600 0.027 0.000 1.687 386 M HN 0.996 nan 8.290 nan 0.000 0.449 387 S N 3.094 118.765 115.700 -0.050 0.000 2.594 387 S HA 0.611 5.082 4.470 0.000 0.000 0.296 387 S C -1.473 173.052 174.600 -0.124 0.000 1.124 387 S CA -0.786 57.362 58.200 -0.087 0.000 1.011 387 S CB 0.982 64.145 63.200 -0.063 0.000 1.016 387 S HN 0.832 nan 8.310 nan 0.000 0.485 388 N N 2.195 120.770 118.700 -0.207 0.000 2.443 388 N HA 0.539 5.279 4.740 0.000 0.000 0.295 388 N C -1.328 173.825 175.510 -0.595 0.000 1.076 388 N CA -0.379 52.394 53.050 -0.461 0.000 0.919 388 N CB 1.843 39.953 38.487 -0.627 0.000 1.176 388 N HN 0.484 nan 8.380 nan 0.000 0.487 389 S N 1.615 116.861 115.700 -0.757 0.000 2.733 389 S HA 0.555 5.025 4.470 0.000 0.000 0.294 389 S C -1.283 172.893 174.600 -0.707 0.000 1.149 389 S CA -0.618 57.206 58.200 -0.626 0.000 1.034 389 S CB 0.409 63.432 63.200 -0.295 0.000 1.015 389 S HN 0.281 nan 8.310 nan 0.000 0.486 390 F N 1.590 121.087 119.950 -0.754 0.000 2.496 390 F HA 0.655 5.182 4.527 0.000 0.000 0.341 390 F C 0.738 176.319 175.800 -0.364 0.000 1.134 390 F CA -1.063 56.643 58.000 -0.490 0.000 0.968 390 F CB 1.421 40.184 39.000 -0.395 0.000 1.205 390 F HN 0.641 nan 8.300 nan 0.000 0.436 391 G N 1.704 110.569 108.800 0.108 0.000 2.434 391 G HA2 0.510 4.470 3.960 0.000 0.000 0.330 391 G HA3 0.510 4.470 3.960 0.000 0.000 0.330 391 G C -0.823 174.291 174.900 0.357 0.000 1.155 391 G CA -0.573 44.645 45.100 0.195 0.000 0.917 391 G HN 0.225 nan 8.290 nan 0.000 0.493 392 F N 0.611 120.661 119.950 0.166 0.000 2.604 392 F HA 0.274 4.802 4.527 0.000 0.000 0.390 392 F C 1.653 177.521 175.800 0.112 0.000 1.053 392 F CA 1.241 59.333 58.000 0.153 0.000 1.256 392 F CB 0.537 39.647 39.000 0.183 0.000 0.996 392 F HN 0.949 nan 8.300 nan 0.000 0.564 393 G N 1.393 110.321 108.800 0.213 0.000 2.157 393 G HA2 0.080 4.040 3.960 0.000 0.000 0.239 393 G HA3 0.080 4.040 3.960 0.000 0.000 0.239 393 G C 0.843 175.803 174.900 0.101 0.000 0.982 393 G CA 0.261 45.438 45.100 0.128 0.000 0.650 393 G HN 1.932 nan 8.290 nan 0.000 0.527 394 G N -1.202 107.665 108.800 0.111 0.000 2.198 394 G HA2 0.090 4.051 3.960 0.000 0.000 0.257 394 G HA3 0.090 4.051 3.960 0.000 0.000 0.257 394 G C 0.355 175.307 174.900 0.087 0.000 1.042 394 G CA 1.355 46.498 45.100 0.072 0.000 0.791 394 G HN 1.997 nan 8.290 nan 0.000 0.502 395 T N 0.450 115.090 114.554 0.142 0.000 2.749 395 T HA 0.578 4.928 4.350 0.000 0.000 0.287 395 T C -0.124 174.712 174.700 0.227 0.000 0.970 395 T CA -0.608 61.603 62.100 0.185 0.000 0.980 395 T CB 0.333 69.332 68.868 0.218 0.000 0.924 395 T HN 0.291 nan 8.240 nan 0.000 0.456 396 N N 3.172 122.016 118.700 0.240 0.000 2.284 396 N HA 0.683 5.423 4.740 0.000 0.000 0.300 396 N C -1.207 174.418 175.510 0.191 0.000 1.047 396 N CA -0.578 52.642 53.050 0.284 0.000 0.821 396 N CB 2.099 40.715 38.487 0.216 0.000 1.337 396 N HN 0.740 nan 8.380 nan 0.000 0.482 397 A N 0.990 123.823 122.820 0.022 0.000 2.393 397 A HA 0.791 5.111 4.320 0.000 0.000 0.306 397 A C -0.674 176.889 177.584 -0.034 0.000 1.050 397 A CA -0.483 51.495 52.037 -0.098 0.000 0.724 397 A CB 1.269 19.982 19.000 -0.479 0.000 1.248 397 A HN 0.458 nan 8.150 nan 0.000 0.424 398 T N 2.156 116.742 114.554 0.053 0.000 2.886 398 T HA 0.617 4.967 4.350 0.000 0.000 0.292 398 T C -0.857 173.916 174.700 0.122 0.000 1.012 398 T CA -0.260 61.870 62.100 0.051 0.000 0.982 398 T CB 0.996 69.917 68.868 0.088 0.000 1.018 398 T HN 0.493 nan 8.240 nan 0.000 0.451 399 L N 2.517 123.783 121.223 0.071 0.000 2.362 399 L HA 0.737 5.077 4.340 0.000 0.000 0.275 399 L C -0.793 176.110 176.870 0.056 0.000 0.998 399 L CA -1.154 53.736 54.840 0.083 0.000 0.820 399 L CB 2.023 44.095 42.059 0.021 0.000 1.270 399 L HN 0.341 nan 8.230 nan 0.000 0.415 400 V N 3.946 123.902 119.914 0.070 0.000 2.384 400 V HA 0.511 4.631 4.120 0.000 0.000 0.287 400 V C -0.045 176.074 176.094 0.042 0.000 1.020 400 V CA -0.323 62.012 62.300 0.058 0.000 0.850 400 V CB 1.699 33.565 31.823 0.070 0.000 0.987 400 V HN 0.717 nan 8.190 nan 0.000 0.436 401 M N 5.035 124.655 119.600 0.033 0.000 2.456 401 M HA 0.669 5.150 4.480 0.000 0.000 0.324 401 M C -0.497 175.820 176.300 0.028 0.000 1.124 401 M CA -0.381 54.932 55.300 0.023 0.000 0.959 401 M CB 2.488 35.096 32.600 0.013 0.000 1.692 401 M HN 0.582 nan 8.290 nan 0.000 0.444 402 R N 1.495 122.007 120.500 0.021 0.000 2.604 402 R HA 0.445 4.785 4.340 0.000 0.000 0.281 402 R C -1.160 175.145 176.300 0.008 0.000 1.020 402 R CA -0.796 55.315 56.100 0.018 0.000 0.899 402 R CB 1.933 32.243 30.300 0.018 0.000 1.205 402 R HN 0.644 nan 8.270 nan 0.000 0.450 403 K N 2.117 122.520 120.400 0.005 0.000 2.494 403 K HA -0.032 4.289 4.320 0.000 0.000 0.273 403 K C -0.063 176.528 176.600 -0.015 0.000 0.970 403 K CA 0.139 56.420 56.287 -0.009 0.000 0.963 403 K CB 0.391 32.886 32.500 -0.008 0.000 0.913 403 K HN 0.266 nan 8.250 nan 0.000 0.502 404 L N 0.000 121.205 121.223 -0.030 0.000 2.949 404 L HA 0.000 4.340 4.340 0.000 0.000 0.249 404 L CA 0.000 54.822 54.840 -0.031 0.000 0.813 404 L CB 0.000 42.032 42.059 -0.046 0.000 0.961 404 L HN 0.000 nan 8.230 nan 0.000 0.502