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 1fj4_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 0.000 176.602 176.600 0.003 0.000 0.988 2 K CA 0.000 56.290 56.287 0.005 0.000 0.838 2 K CB 0.000 32.505 32.500 0.008 0.000 1.064 3 R N 1.117 121.616 120.500 -0.001 0.000 2.254 3 R HA 0.614 4.955 4.340 0.001 0.000 0.318 3 R C -0.564 175.727 176.300 -0.015 0.000 1.031 3 R CA -0.144 55.953 56.100 -0.004 0.000 0.905 3 R CB 1.524 31.822 30.300 -0.004 0.000 1.050 3 R HN 0.143 nan 8.270 nan 0.000 0.456 4 A N 3.198 126.006 122.820 -0.019 0.000 2.318 4 A HA 0.630 4.951 4.320 0.001 0.000 0.324 4 A C -0.445 177.119 177.584 -0.033 0.000 1.170 4 A CA -0.647 51.368 52.037 -0.036 0.000 0.810 4 A CB 1.104 20.075 19.000 -0.047 0.000 1.198 4 A HN 0.533 nan 8.150 nan 0.000 0.484 5 V N -0.031 119.859 119.914 -0.040 0.000 3.040 5 V HA 0.701 4.822 4.120 0.001 0.000 0.312 5 V C -0.778 175.299 176.094 -0.028 0.000 1.115 5 V CA -1.080 61.203 62.300 -0.028 0.000 0.998 5 V CB 1.820 33.628 31.823 -0.025 0.000 1.042 5 V HN 0.611 nan 8.190 nan 0.000 0.433 6 I N 3.141 123.714 120.570 0.006 0.000 2.304 6 I HA 0.408 4.579 4.170 0.001 0.000 0.291 6 I C 1.137 177.347 176.117 0.155 0.000 1.018 6 I CA 0.194 61.514 61.300 0.035 0.000 1.260 6 I CB 0.962 38.968 38.000 0.010 0.000 1.390 6 I HN 1.033 nan 8.210 nan 0.000 0.475 7 T N 1.321 115.948 114.554 0.122 0.000 3.129 7 T HA 0.550 4.901 4.350 0.001 0.000 0.267 7 T C 0.488 175.352 174.700 0.274 0.000 1.018 7 T CA -0.396 61.802 62.100 0.164 0.000 0.903 7 T CB 0.244 69.141 68.868 0.048 0.000 1.067 7 T HN 0.798 nan 8.240 nan 0.000 0.549 8 G N 1.339 110.328 108.800 0.316 0.000 2.473 8 G HA2 0.514 4.475 3.960 0.001 0.000 0.298 8 G HA3 0.514 4.475 3.960 0.001 0.000 0.298 8 G C -2.030 172.920 174.900 0.084 0.000 1.575 8 G CA -0.923 44.345 45.100 0.280 0.000 0.846 8 G HN 0.686 nan 8.290 nan 0.000 0.585 9 L N -1.062 120.183 121.223 0.036 0.000 2.465 9 L HA 1.063 5.404 4.340 0.001 0.000 0.257 9 L C -0.007 176.837 176.870 -0.042 0.000 0.988 9 L CA -0.821 53.971 54.840 -0.080 0.000 0.827 9 L CB 1.895 43.809 42.059 -0.241 0.000 1.397 9 L HN 1.309 nan 8.230 nan 0.000 0.410 10 G N 0.881 109.643 108.800 -0.062 0.000 2.706 10 G HA2 0.780 4.741 3.960 0.001 0.000 0.297 10 G HA3 0.780 4.741 3.960 0.001 0.000 0.297 10 G C -2.021 172.848 174.900 -0.052 0.000 1.403 10 G CA -0.672 44.401 45.100 -0.046 0.000 0.954 10 G HN 0.998 nan 8.290 nan 0.000 0.500 11 I N 0.904 121.455 120.570 -0.031 0.000 2.743 11 I HA 0.532 4.703 4.170 0.001 0.000 0.292 11 I C -1.552 174.551 176.117 -0.023 0.000 1.343 11 I CA -0.881 60.398 61.300 -0.035 0.000 1.038 11 I CB 2.250 40.229 38.000 -0.035 0.000 1.311 11 I HN 0.335 nan 8.210 nan 0.000 0.426 12 V N 6.713 126.598 119.914 -0.048 0.000 2.380 12 V HA 0.604 4.725 4.120 0.001 0.000 0.286 12 V C -0.198 175.798 176.094 -0.162 0.000 1.015 12 V CA -0.157 62.089 62.300 -0.089 0.000 0.834 12 V CB 1.306 33.077 31.823 -0.087 0.000 1.009 12 V HN 0.822 nan 8.190 nan 0.000 0.428 13 S N 2.443 118.075 115.700 -0.113 0.000 2.720 13 S HA 0.429 4.900 4.470 0.001 0.000 0.287 13 S C 1.138 175.679 174.600 -0.099 0.000 1.168 13 S CA 0.115 58.251 58.200 -0.106 0.000 0.832 13 S CB 1.722 64.935 63.200 0.022 0.000 1.166 13 S HN 0.891 nan 8.310 nan 0.000 0.493 14 S N 0.317 115.968 115.700 -0.082 0.000 2.469 14 S HA -0.075 4.395 4.470 0.001 0.000 0.238 14 S C 1.412 175.987 174.600 -0.041 0.000 0.998 14 S CA 1.107 59.267 58.200 -0.067 0.000 0.957 14 S CB -1.152 62.021 63.200 -0.045 0.000 0.764 14 S HN 1.071 nan 8.310 nan 0.000 0.514 15 I N -2.913 117.635 120.570 -0.037 0.000 4.081 15 I HA 0.664 4.834 4.170 0.001 0.000 0.333 15 I C 0.531 176.624 176.117 -0.039 0.000 1.413 15 I CA -0.452 60.818 61.300 -0.049 0.000 1.110 15 I CB 0.498 38.439 38.000 -0.098 0.000 1.082 15 I HN 0.268 nan 8.210 nan 0.000 0.402 16 G N 0.891 109.676 108.800 -0.025 0.000 2.433 16 G HA2 0.113 4.074 3.960 0.001 0.000 0.306 16 G HA3 0.113 4.074 3.960 0.001 0.000 0.306 16 G C -0.831 174.059 174.900 -0.017 0.000 1.627 16 G CA -0.552 44.538 45.100 -0.017 0.000 0.893 16 G HN -0.050 nan 8.290 nan 0.000 0.648 17 N N -0.087 118.604 118.700 -0.016 0.000 2.336 17 N HA 0.074 4.815 4.740 0.001 0.000 0.189 17 N C 0.390 175.900 175.510 -0.001 0.000 1.113 17 N CA 0.677 53.718 53.050 -0.014 0.000 0.858 17 N CB 0.360 38.843 38.487 -0.005 0.000 0.970 17 N HN 0.811 nan 8.380 nan 0.000 0.471 18 N N -1.761 116.940 118.700 0.002 0.000 3.020 18 N HA 0.020 4.761 4.740 0.001 0.000 0.248 18 N C 0.336 175.854 175.510 0.012 0.000 1.480 18 N CA -0.703 52.352 53.050 0.008 0.000 0.874 18 N CB 0.518 39.010 38.487 0.010 0.000 1.433 18 N HN -0.167 nan 8.380 nan 0.000 0.530 19 Q N -1.107 118.704 119.800 0.017 0.000 2.291 19 Q HA -0.105 4.236 4.340 0.001 0.000 0.205 19 Q C 0.665 176.667 176.000 0.004 0.000 0.970 19 Q CA 1.453 57.271 55.803 0.024 0.000 0.876 19 Q CB -0.219 28.542 28.738 0.039 0.000 0.935 19 Q HN 0.648 nan 8.270 nan 0.000 0.455 20 Q N 1.127 120.924 119.800 -0.005 0.000 2.096 20 Q HA -0.060 4.281 4.340 0.001 0.000 0.197 20 Q C 1.639 177.614 176.000 -0.042 0.000 0.964 20 Q CA 1.589 57.374 55.803 -0.030 0.000 0.838 20 Q CB 0.126 28.853 28.738 -0.019 0.000 0.906 20 Q HN 0.515 nan 8.270 nan 0.000 0.444 21 E N -0.405 119.779 120.200 -0.026 0.000 2.077 21 E HA -0.145 4.206 4.350 0.001 0.000 0.193 21 E C 1.846 178.422 176.600 -0.040 0.000 0.989 21 E CA 1.192 57.573 56.400 -0.032 0.000 0.800 21 E CB 0.116 29.804 29.700 -0.020 0.000 0.746 21 E HN 0.108 nan 8.360 nan 0.000 0.452 22 V N 1.658 121.561 119.914 -0.019 0.000 2.427 22 V HA -0.228 3.893 4.120 0.001 0.000 0.248 22 V C 2.259 178.329 176.094 -0.041 0.000 1.051 22 V CA 1.141 63.433 62.300 -0.014 0.000 1.048 22 V CB -0.389 31.485 31.823 0.085 0.000 0.666 22 V HN 0.397 nan 8.190 nan 0.000 0.456 23 L N 0.298 121.492 121.223 -0.048 0.000 2.083 23 L HA -0.173 4.168 4.340 0.001 0.000 0.209 23 L C 2.452 179.223 176.870 -0.165 0.000 1.083 23 L CA 2.389 57.169 54.840 -0.100 0.000 0.752 23 L CB -0.681 41.254 42.059 -0.205 0.000 0.899 23 L HN 0.391 nan 8.230 nan 0.000 0.433 24 A N -0.988 121.747 122.820 -0.142 0.000 1.930 24 A HA -0.109 4.212 4.320 0.001 0.000 0.215 24 A C 2.300 179.806 177.584 -0.129 0.000 1.176 24 A CA 1.372 53.318 52.037 -0.151 0.000 0.632 24 A CB -0.415 18.520 19.000 -0.110 0.000 0.819 24 A HN 0.545 nan 8.150 nan 0.000 0.445 25 S N 0.306 115.944 115.700 -0.103 0.000 2.423 25 S HA -0.036 4.435 4.470 0.001 0.000 0.231 25 S C 1.746 176.285 174.600 -0.102 0.000 1.014 25 S CA 1.201 59.343 58.200 -0.096 0.000 0.965 25 S CB -0.397 62.746 63.200 -0.095 0.000 0.785 25 S HN 0.481 nan 8.310 nan 0.000 0.495 26 L N 1.002 122.169 121.223 -0.095 0.000 2.044 26 L HA -0.022 4.319 4.340 0.001 0.000 0.205 26 L C 2.899 179.792 176.870 0.039 0.000 1.075 26 L CA 1.056 55.886 54.840 -0.017 0.000 0.747 26 L CB -0.388 41.745 42.059 0.123 0.000 0.903 26 L HN 0.206 nan 8.230 nan 0.000 0.435 27 R N -0.059 120.355 120.500 -0.143 0.000 2.070 27 R HA -0.166 4.175 4.340 0.001 0.000 0.233 27 R C 2.097 178.317 176.300 -0.134 0.000 1.137 27 R CA 1.230 57.152 56.100 -0.297 0.000 0.945 27 R CB -0.428 29.568 30.300 -0.506 0.000 0.845 27 R HN 0.382 nan 8.270 nan 0.000 0.430 28 E N -0.079 120.050 120.200 -0.118 0.000 2.338 28 E HA -0.090 4.261 4.350 0.001 0.000 0.197 28 E C 0.608 177.178 176.600 -0.049 0.000 1.007 28 E CA 0.801 57.154 56.400 -0.077 0.000 0.849 28 E CB 0.031 29.687 29.700 -0.073 0.000 0.774 28 E HN 0.582 nan 8.360 nan 0.000 0.506 29 G N 2.294 111.068 108.800 -0.044 0.000 2.246 29 G HA2 -0.334 3.627 3.960 0.001 0.000 0.273 29 G HA3 -0.334 3.627 3.960 0.001 0.000 0.273 29 G C 0.146 175.022 174.900 -0.040 0.000 1.055 29 G CA 0.708 45.789 45.100 -0.032 0.000 0.851 29 G HN 0.235 nan 8.290 nan 0.000 0.500 30 R N 0.318 120.786 120.500 -0.053 0.000 2.438 30 R HA 0.517 4.858 4.340 0.001 0.000 0.287 30 R C 0.883 177.155 176.300 -0.047 0.000 1.077 30 R CA 0.432 56.505 56.100 -0.045 0.000 1.034 30 R CB 0.545 30.816 30.300 -0.049 0.000 0.993 30 R HN 0.268 nan 8.270 nan 0.000 0.459 31 S N 1.816 117.500 115.700 -0.028 0.000 2.584 31 S HA 0.367 4.838 4.470 0.001 0.000 0.273 31 S C 0.736 175.331 174.600 -0.009 0.000 1.311 31 S CA -0.240 57.950 58.200 -0.018 0.000 1.034 31 S CB 1.270 64.469 63.200 -0.002 0.000 0.939 31 S HN 0.797 nan 8.310 nan 0.000 0.513 32 G N 3.522 112.320 108.800 -0.004 0.000 3.519 32 G HA2 0.254 4.214 3.960 0.001 0.000 0.269 32 G HA3 0.254 4.214 3.960 0.001 0.000 0.269 32 G C -0.019 174.906 174.900 0.042 0.000 1.028 32 G CA -0.255 44.849 45.100 0.007 0.000 0.809 32 G HN 0.589 nan 8.290 nan 0.000 0.521 33 I N 2.683 123.289 120.570 0.060 0.000 2.428 33 I HA 0.407 4.578 4.170 0.001 0.000 0.289 33 I C 0.614 176.812 176.117 0.135 0.000 1.019 33 I CA -0.337 61.026 61.300 0.106 0.000 1.351 33 I CB 0.516 38.573 38.000 0.094 0.000 1.412 33 I HN 0.089 nan 8.210 nan 0.000 0.513 34 T N 2.543 117.214 114.554 0.196 0.000 2.865 34 T HA 0.549 4.900 4.350 0.001 0.000 0.294 34 T C -0.572 174.280 174.700 0.252 0.000 1.119 34 T CA -0.749 61.485 62.100 0.223 0.000 1.007 34 T CB 1.843 70.852 68.868 0.235 0.000 1.225 34 T HN 0.241 nan 8.240 nan 0.000 0.515 35 F N 1.513 121.528 119.950 0.108 0.000 2.443 35 F HA 0.585 5.113 4.527 0.001 0.000 0.353 35 F C 0.379 176.174 175.800 -0.008 0.000 1.101 35 F CA -0.156 57.877 58.000 0.054 0.000 1.226 35 F CB 0.972 39.995 39.000 0.038 0.000 1.140 35 F HN 0.675 nan 8.300 nan 0.000 0.557 36 S N 4.533 119.566 115.700 -1.112 0.000 2.456 36 S HA 0.194 4.665 4.470 0.001 0.000 0.316 36 S C 0.470 174.286 174.600 -1.306 0.000 1.089 36 S CA -0.659 56.833 58.200 -1.180 0.000 1.101 36 S CB 1.491 63.617 63.200 -1.790 0.000 0.995 36 S HN 0.887 nan 8.310 nan 0.000 0.468 37 Q N 3.388 122.773 119.800 -0.692 0.000 2.172 37 Q HA -0.010 4.331 4.340 0.001 0.000 0.200 37 Q C 1.784 177.558 176.000 -0.377 0.000 0.964 37 Q CA 1.959 57.553 55.803 -0.349 0.000 0.855 37 Q CB -0.146 28.583 28.738 -0.015 0.000 0.918 37 Q HN 0.908 nan 8.270 nan 0.000 0.444 38 E N -0.371 119.575 120.200 -0.423 0.000 2.031 38 E HA -0.191 4.160 4.350 0.001 0.000 0.193 38 E C 1.809 178.236 176.600 -0.290 0.000 0.994 38 E CA 1.259 57.501 56.400 -0.263 0.000 0.800 38 E CB -0.208 29.433 29.700 -0.099 0.000 0.752 38 E HN 0.433 nan 8.360 nan 0.000 0.447 39 L N 0.674 121.619 121.223 -0.464 0.000 2.012 39 L HA -0.208 4.133 4.340 0.001 0.000 0.210 39 L C 2.899 179.614 176.870 -0.258 0.000 1.073 39 L CA 1.856 56.529 54.840 -0.278 0.000 0.748 39 L CB -0.626 41.212 42.059 -0.368 0.000 0.891 39 L HN 0.204 nan 8.230 nan 0.000 0.431 40 K N 0.285 120.402 120.400 -0.471 0.000 2.026 40 K HA -0.211 4.110 4.320 0.001 0.000 0.208 40 K C 1.678 178.060 176.600 -0.364 0.000 1.048 40 K CA 1.882 57.782 56.287 -0.644 0.000 0.929 40 K CB -0.012 32.010 32.500 -0.795 0.000 0.713 40 K HN 0.179 nan 8.250 nan 0.000 0.439 41 D N 0.338 120.559 120.400 -0.298 0.000 2.149 41 D HA -0.144 4.497 4.640 0.001 0.000 0.198 41 D C 1.937 178.069 176.300 -0.281 0.000 0.990 41 D CA 1.710 55.566 54.000 -0.240 0.000 0.839 41 D CB -0.313 40.361 40.800 -0.210 0.000 0.948 41 D HN 0.401 nan 8.370 nan 0.000 0.460 42 S N -0.770 114.727 115.700 -0.339 0.000 2.500 42 S HA 0.073 4.543 4.470 0.001 0.000 0.239 42 S C 1.735 176.182 174.600 -0.255 0.000 0.989 42 S CA 0.926 58.856 58.200 -0.449 0.000 0.951 42 S CB -0.121 62.801 63.200 -0.463 0.000 0.759 42 S HN 0.381 nan 8.310 nan 0.000 0.523 43 G N 0.613 109.318 108.800 -0.158 0.000 2.130 43 G HA2 -0.206 3.755 3.960 0.001 0.000 0.216 43 G HA3 -0.206 3.755 3.960 0.001 0.000 0.216 43 G C -0.132 174.771 174.900 0.006 0.000 0.999 43 G CA 0.053 45.109 45.100 -0.075 0.000 0.686 43 G HN 0.484 nan 8.290 nan 0.000 0.515 44 M N -0.585 119.042 119.600 0.044 0.000 2.342 44 M HA 0.452 4.933 4.480 0.001 0.000 0.332 44 M C 1.778 178.191 176.300 0.189 0.000 1.166 44 M CA -0.633 54.730 55.300 0.105 0.000 1.086 44 M CB 0.928 33.596 32.600 0.113 0.000 1.541 44 M HN 0.120 nan 8.290 nan 0.000 0.462 45 R N -0.130 120.409 120.500 0.065 0.000 2.161 45 R HA 0.074 4.415 4.340 0.001 0.000 0.213 45 R C 0.503 176.608 176.300 -0.325 0.000 1.055 45 R CA 0.389 56.452 56.100 -0.062 0.000 0.996 45 R CB 0.110 30.377 30.300 -0.055 0.000 0.901 45 R HN 0.541 nan 8.270 nan 0.000 0.456 46 S N 0.493 116.103 115.700 -0.150 0.000 2.452 46 S HA 0.135 4.606 4.470 0.001 0.000 0.284 46 S C -0.142 174.416 174.600 -0.069 0.000 1.171 46 S CA -0.591 57.507 58.200 -0.170 0.000 1.064 46 S CB 0.307 63.461 63.200 -0.077 0.000 0.967 46 S HN 0.335 nan 8.310 nan 0.000 0.484 47 H N 2.680 121.681 119.070 -0.115 0.000 2.512 47 H HA 0.306 4.863 4.556 0.001 0.000 0.276 47 H C -0.101 175.012 175.328 -0.358 0.000 1.126 47 H CA -0.651 55.212 56.048 -0.309 0.000 1.060 47 H CB 0.446 30.058 29.762 -0.250 0.000 1.646 47 H HN 0.433 nan 8.280 nan 0.000 0.571 48 V N -2.063 117.808 119.914 -0.073 0.000 2.581 48 V HA 0.416 4.537 4.120 0.001 0.000 0.303 48 V C -0.791 175.373 176.094 0.116 0.000 1.041 48 V CA -0.911 61.401 62.300 0.020 0.000 0.907 48 V CB 1.998 33.883 31.823 0.102 0.000 0.994 48 V HN 0.184 nan 8.190 nan 0.000 0.442 49 W N 1.930 123.236 121.300 0.010 0.000 2.781 49 W HA 0.816 5.477 4.660 0.002 0.000 0.345 49 W C 0.469 177.007 176.519 0.032 0.000 1.085 49 W CA -1.042 56.314 57.345 0.018 0.000 1.198 49 W CB 2.544 32.007 29.460 0.006 0.000 1.423 49 W HN 0.920 nan 8.180 nan 0.000 0.532 50 G N 3.429 112.348 108.800 0.198 0.000 4.829 50 G HA2 0.109 4.070 3.960 0.001 0.000 0.320 50 G HA3 0.109 4.070 3.960 0.001 0.000 0.320 50 G C -0.342 174.484 174.900 -0.123 0.000 1.445 50 G CA -0.569 44.560 45.100 0.048 0.000 1.151 50 G HN 0.349 nan 8.290 nan 0.000 0.572 51 N N 0.026 118.629 118.700 -0.163 0.000 2.513 51 N HA 0.194 4.935 4.740 0.001 0.000 0.274 51 N C -0.345 175.034 175.510 -0.218 0.000 1.189 51 N CA -0.466 52.377 53.050 -0.345 0.000 0.975 51 N CB 2.011 40.266 38.487 -0.387 0.000 1.157 51 N HN -0.122 nan 8.380 nan 0.000 0.465 52 V N 1.567 121.318 119.914 -0.272 0.000 2.432 52 V HA 0.094 4.215 4.120 0.001 0.000 0.271 52 V C 0.549 176.573 176.094 -0.117 0.000 1.046 52 V CA -0.401 61.755 62.300 -0.239 0.000 0.945 52 V CB 0.178 31.736 31.823 -0.441 0.000 0.992 52 V HN 0.614 nan 8.190 nan 0.000 0.471 53 K N 5.973 126.331 120.400 -0.070 0.000 2.403 53 K HA 0.551 4.872 4.320 0.001 0.000 0.235 53 K C -0.893 175.705 176.600 -0.003 0.000 1.142 53 K CA -0.187 56.089 56.287 -0.018 0.000 1.114 53 K CB 0.480 32.979 32.500 -0.002 0.000 1.777 53 K HN 0.449 nan 8.250 nan 0.000 0.424 54 L N 0.446 121.677 121.223 0.012 0.000 2.526 54 L HA 0.351 4.691 4.340 0.001 0.000 0.263 54 L C -1.801 175.101 176.870 0.054 0.000 0.943 54 L CA -0.582 54.277 54.840 0.032 0.000 0.859 54 L CB 1.971 44.050 42.059 0.033 0.000 1.313 54 L HN 0.153 nan 8.230 nan 0.000 0.406 55 D N 1.943 122.371 120.400 0.045 0.000 2.339 55 D HA 0.272 4.913 4.640 0.001 0.000 0.241 55 D C 0.913 177.240 176.300 0.046 0.000 1.183 55 D CA 0.471 54.498 54.000 0.044 0.000 0.859 55 D CB 1.514 42.334 40.800 0.034 0.000 1.067 55 D HN 0.713 nan 8.370 nan 0.000 0.484 56 T N -0.233 114.351 114.554 0.049 0.000 3.065 56 T HA -0.032 4.319 4.350 0.001 0.000 0.252 56 T C 1.702 176.407 174.700 0.008 0.000 1.099 56 T CA 0.472 62.596 62.100 0.041 0.000 1.063 56 T CB -0.239 68.659 68.868 0.051 0.000 0.948 56 T HN 0.321 nan 8.240 nan 0.000 0.506 57 T N 2.202 116.757 114.554 0.003 0.000 2.481 57 T HA -0.248 4.103 4.350 0.001 0.000 0.229 57 T C 1.568 176.251 174.700 -0.028 0.000 1.382 57 T CA 2.375 64.467 62.100 -0.013 0.000 1.082 57 T CB -1.179 67.687 68.868 -0.003 0.000 0.821 57 T HN 0.699 nan 8.240 nan 0.000 0.457 58 G N -0.558 108.231 108.800 -0.019 0.000 3.899 58 G HA2 0.425 4.386 3.960 0.001 0.000 0.293 58 G HA3 0.425 4.386 3.960 0.001 0.000 0.293 58 G C 0.710 175.598 174.900 -0.021 0.000 1.054 58 G CA -0.282 44.801 45.100 -0.028 0.000 0.846 58 G HN 0.300 nan 8.290 nan 0.000 0.525 59 L N 0.343 121.558 121.223 -0.013 0.000 2.478 59 L HA 0.411 4.752 4.340 0.001 0.000 0.223 59 L C 0.656 177.525 176.870 -0.002 0.000 1.140 59 L CA 0.722 55.572 54.840 0.015 0.000 0.842 59 L CB -0.381 41.706 42.059 0.047 0.000 0.953 59 L HN 0.179 nan 8.230 nan 0.000 0.452 60 I N -1.447 119.071 120.570 -0.087 0.000 2.569 60 I HA 0.190 4.361 4.170 0.001 0.000 0.290 60 I C -0.520 175.484 176.117 -0.188 0.000 1.088 60 I CA -1.089 60.091 61.300 -0.200 0.000 1.047 60 I CB 1.839 39.580 38.000 -0.431 0.000 1.237 60 I HN -0.257 nan 8.210 nan 0.000 0.421 61 D N 4.919 125.216 120.400 -0.171 0.000 2.658 61 D HA -0.059 4.582 4.640 0.001 0.000 0.230 61 D C 1.286 177.492 176.300 -0.156 0.000 1.118 61 D CA 0.428 54.349 54.000 -0.131 0.000 0.848 61 D CB 0.975 41.710 40.800 -0.108 0.000 1.160 61 D HN 0.455 nan 8.370 nan 0.000 0.497 62 R N 3.159 123.583 120.500 -0.126 0.000 2.112 62 R HA -0.223 4.118 4.340 0.001 0.000 0.242 62 R C 1.221 177.417 176.300 -0.173 0.000 1.137 62 R CA 1.533 57.546 56.100 -0.145 0.000 0.944 62 R CB 0.056 30.290 30.300 -0.111 0.000 0.857 62 R HN 0.399 nan 8.270 nan 0.000 0.435 63 K N -0.258 120.070 120.400 -0.120 0.000 2.504 63 K HA -0.017 4.304 4.320 0.001 0.000 0.195 63 K C 1.766 178.352 176.600 -0.024 0.000 1.036 63 K CA 0.470 56.706 56.287 -0.085 0.000 0.984 63 K CB 0.350 32.838 32.500 -0.020 0.000 0.788 63 K HN 0.094 nan 8.250 nan 0.000 0.488 64 V N -0.290 119.568 119.914 -0.094 0.000 2.581 64 V HA -0.084 4.037 4.120 0.001 0.000 0.240 64 V C 1.765 177.765 176.094 -0.157 0.000 1.054 64 V CA 0.756 62.995 62.300 -0.101 0.000 1.076 64 V CB 0.590 32.277 31.823 -0.227 0.000 0.748 64 V HN 0.035 nan 8.190 nan 0.000 0.474 65 V N 2.330 122.085 119.914 -0.265 0.000 3.141 65 V HA -0.135 3.986 4.120 0.001 0.000 0.265 65 V C 2.632 178.538 176.094 -0.314 0.000 1.126 65 V CA 1.845 63.967 62.300 -0.296 0.000 1.141 65 V CB -0.654 30.993 31.823 -0.294 0.000 0.743 65 V HN 0.665 nan 8.190 nan 0.000 0.492 66 R N -1.293 118.962 120.500 -0.408 0.000 2.237 66 R HA -0.100 4.241 4.340 0.001 0.000 0.219 66 R C 1.598 177.366 176.300 -0.887 0.000 1.080 66 R CA 1.751 57.410 56.100 -0.735 0.000 0.995 66 R CB -0.495 29.193 30.300 -1.019 0.000 0.875 66 R HN 0.486 nan 8.270 nan 0.000 0.462 67 F N 1.109 120.795 119.950 -0.440 0.000 2.749 67 F HA 0.350 4.878 4.527 0.001 0.000 0.300 67 F C 0.882 176.532 175.800 -0.251 0.000 1.103 67 F CA -0.128 57.710 58.000 -0.269 0.000 1.342 67 F CB 0.267 39.179 39.000 -0.146 0.000 1.098 67 F HN -0.092 nan 8.300 nan 0.000 0.586 68 M N -0.576 118.941 119.600 -0.137 0.000 2.528 68 M HA 0.444 4.925 4.480 0.001 0.000 0.318 68 M C 0.329 176.476 176.300 -0.255 0.000 1.195 68 M CA -0.702 54.501 55.300 -0.162 0.000 1.000 68 M CB 1.514 34.022 32.600 -0.152 0.000 1.615 68 M HN -0.058 nan 8.290 nan 0.000 0.469 69 S N -1.004 114.598 115.700 -0.163 0.000 2.766 69 S HA 0.381 4.852 4.470 0.001 0.000 0.307 69 S C 0.158 174.710 174.600 -0.080 0.000 1.121 69 S CA -0.731 57.442 58.200 -0.045 0.000 0.980 69 S CB 1.335 64.599 63.200 0.108 0.000 1.159 69 S HN 0.671 nan 8.310 nan 0.000 0.546 70 D N 1.135 121.481 120.400 -0.089 0.000 2.123 70 D HA -0.038 4.603 4.640 0.001 0.000 0.196 70 D C 2.166 178.176 176.300 -0.484 0.000 0.992 70 D CA 1.930 55.688 54.000 -0.404 0.000 0.833 70 D CB -0.818 39.742 40.800 -0.401 0.000 0.954 70 D HN 0.679 nan 8.370 nan 0.000 0.455 71 A N 0.205 122.935 122.820 -0.150 0.000 1.908 71 A HA -0.171 4.150 4.320 0.001 0.000 0.218 71 A C 2.431 180.028 177.584 0.021 0.000 1.181 71 A CA 1.912 53.953 52.037 0.006 0.000 0.627 71 A CB -0.579 18.458 19.000 0.062 0.000 0.818 71 A HN 0.167 nan 8.150 nan 0.000 0.445 72 S N -0.415 115.279 115.700 -0.010 0.000 2.368 72 S HA -0.054 4.417 4.470 0.001 0.000 0.224 72 S C 1.812 176.447 174.600 0.058 0.000 1.029 72 S CA 1.245 59.467 58.200 0.037 0.000 0.988 72 S CB -0.433 62.773 63.200 0.009 0.000 0.838 72 S HN 0.539 nan 8.310 nan 0.000 0.462 73 I N 0.387 120.916 120.570 -0.069 0.000 2.179 73 I HA -0.217 3.954 4.170 0.001 0.000 0.242 73 I C 2.038 178.231 176.117 0.126 0.000 1.088 73 I CA 1.344 62.612 61.300 -0.053 0.000 1.357 73 I CB -0.446 37.423 38.000 -0.217 0.000 1.051 73 I HN 0.276 nan 8.210 nan 0.000 0.409 74 Y N 0.872 121.217 120.300 0.075 0.000 2.165 74 Y HA -0.207 4.344 4.550 0.001 0.000 0.286 74 Y C 2.669 178.614 175.900 0.076 0.000 1.155 74 Y CA 0.852 58.988 58.100 0.060 0.000 1.164 74 Y CB -1.306 37.168 38.460 0.024 0.000 0.978 74 Y HN 0.140 nan 8.280 nan 0.000 0.513 75 A N -0.723 122.244 122.820 0.245 0.000 1.929 75 A HA -0.163 4.158 4.320 0.001 0.000 0.216 75 A C 2.172 179.854 177.584 0.164 0.000 1.176 75 A CA 1.117 53.247 52.037 0.155 0.000 0.628 75 A CB -1.272 17.802 19.000 0.124 0.000 0.816 75 A HN 0.417 nan 8.150 nan 0.000 0.444 76 F N 0.697 120.707 119.950 0.100 0.000 2.134 76 F HA -0.121 4.406 4.527 0.001 0.000 0.299 76 F C 1.856 177.749 175.800 0.155 0.000 1.097 76 F CA 1.677 59.773 58.000 0.161 0.000 1.264 76 F CB -0.201 38.859 39.000 0.101 0.000 1.001 76 F HN 0.132 nan 8.300 nan 0.000 0.479 77 L N -0.797 120.638 121.223 0.353 0.000 2.093 77 L HA -0.201 4.140 4.340 0.001 0.000 0.208 77 L C 2.481 179.389 176.870 0.063 0.000 1.085 77 L CA 1.295 56.269 54.840 0.223 0.000 0.755 77 L CB -0.879 41.320 42.059 0.233 0.000 0.904 77 L HN 0.068 nan 8.230 nan 0.000 0.435 78 S N -0.426 115.302 115.700 0.046 0.000 2.383 78 S HA -0.181 4.290 4.470 0.001 0.000 0.227 78 S C 1.916 176.452 174.600 -0.106 0.000 1.026 78 S CA 1.346 59.535 58.200 -0.019 0.000 0.981 78 S CB -0.158 63.037 63.200 -0.009 0.000 0.818 78 S HN 0.353 nan 8.310 nan 0.000 0.472 79 M N 1.215 120.697 119.600 -0.197 0.000 2.200 79 M HA -0.062 4.419 4.480 0.001 0.000 0.265 79 M C 2.006 178.025 176.300 -0.468 0.000 1.066 79 M CA 1.312 56.348 55.300 -0.440 0.000 1.127 79 M CB -0.061 32.094 32.600 -0.741 0.000 1.379 79 M HN 0.239 nan 8.290 nan 0.000 0.420 80 E N -0.129 119.900 120.200 -0.284 0.000 2.038 80 E HA -0.270 4.081 4.350 0.001 0.000 0.195 80 E C 2.010 178.543 176.600 -0.111 0.000 1.000 80 E CA 1.780 58.092 56.400 -0.147 0.000 0.803 80 E CB -0.081 29.596 29.700 -0.038 0.000 0.750 80 E HN 0.628 nan 8.360 nan 0.000 0.448 81 Q N -0.178 119.577 119.800 -0.074 0.000 2.061 81 Q HA -0.204 4.137 4.340 0.001 0.000 0.204 81 Q C 2.190 178.165 176.000 -0.042 0.000 0.984 81 Q CA 1.501 57.282 55.803 -0.037 0.000 0.846 81 Q CB -0.201 28.526 28.738 -0.019 0.000 0.902 81 Q HN 0.254 nan 8.270 nan 0.000 0.421 82 A N 0.899 123.674 122.820 -0.076 0.000 1.902 82 A HA -0.180 4.140 4.320 0.001 0.000 0.217 82 A C 2.039 179.608 177.584 -0.026 0.000 1.181 82 A CA 1.185 53.201 52.037 -0.035 0.000 0.623 82 A CB -0.682 18.297 19.000 -0.034 0.000 0.818 82 A HN 0.322 nan 8.150 nan 0.000 0.443 83 I N -0.321 120.164 120.570 -0.142 0.000 2.208 83 I HA -0.305 3.865 4.170 0.001 0.000 0.245 83 I C 2.936 179.020 176.117 -0.055 0.000 1.097 83 I CA 1.220 62.419 61.300 -0.169 0.000 1.363 83 I CB -0.420 37.325 38.000 -0.426 0.000 1.051 83 I HN 0.387 nan 8.210 nan 0.000 0.413 84 A N 0.205 123.005 122.820 -0.033 0.000 1.929 84 A HA -0.257 4.064 4.320 0.001 0.000 0.216 84 A C 1.969 179.566 177.584 0.023 0.000 1.176 84 A CA 2.020 54.062 52.037 0.008 0.000 0.628 84 A CB -0.606 18.401 19.000 0.011 0.000 0.816 84 A HN 0.414 nan 8.150 nan 0.000 0.444 85 D N 0.023 120.443 120.400 0.033 0.000 2.117 85 D HA -0.013 4.628 4.640 0.001 0.000 0.197 85 D C 1.727 178.077 176.300 0.084 0.000 0.987 85 D CA 1.425 55.466 54.000 0.070 0.000 0.829 85 D CB -0.144 40.729 40.800 0.121 0.000 0.961 85 D HN 0.333 nan 8.370 nan 0.000 0.460 86 A N -0.788 122.080 122.820 0.080 0.000 2.259 86 A HA 0.422 4.743 4.320 0.001 0.000 0.208 86 A C 1.715 179.334 177.584 0.057 0.000 1.201 86 A CA 0.812 52.897 52.037 0.080 0.000 0.824 86 A CB -0.797 18.239 19.000 0.060 0.000 0.838 86 A HN 0.389 nan 8.150 nan 0.000 0.485 87 G N -0.999 107.829 108.800 0.047 0.000 2.258 87 G HA2 -0.216 3.745 3.960 0.001 0.000 0.274 87 G HA3 -0.216 3.745 3.960 0.001 0.000 0.274 87 G C -0.115 174.825 174.900 0.067 0.000 1.021 87 G CA 0.400 45.527 45.100 0.046 0.000 0.798 87 G HN 0.350 nan 8.290 nan 0.000 0.507 88 L N 1.594 122.863 121.223 0.077 0.000 2.313 88 L HA 0.529 4.870 4.340 0.001 0.000 0.282 88 L C 1.221 178.220 176.870 0.215 0.000 1.092 88 L CA -0.085 54.838 54.840 0.139 0.000 0.831 88 L CB 1.107 43.229 42.059 0.105 0.000 1.159 88 L HN 0.495 nan 8.230 nan 0.000 0.442 89 S N 5.114 120.944 115.700 0.217 0.000 2.586 89 S HA 0.459 4.930 4.470 0.001 0.000 0.274 89 S C -1.694 173.056 174.600 0.251 0.000 1.281 89 S CA -1.093 57.222 58.200 0.192 0.000 1.035 89 S CB 1.130 64.391 63.200 0.102 0.000 0.962 89 S HN 0.489 nan 8.310 nan 0.000 0.512 90 P HA -0.193 nan 4.420 nan 0.000 0.216 90 P C 1.134 178.277 177.300 -0.261 0.000 1.154 90 P CA 1.511 64.529 63.100 -0.136 0.000 0.865 90 P CB -0.085 31.576 31.700 -0.065 0.000 0.789 91 E N -0.514 119.635 120.200 -0.084 0.000 2.265 91 E HA -0.099 4.252 4.350 0.001 0.000 0.196 91 E C 1.957 178.536 176.600 -0.035 0.000 0.996 91 E CA 1.184 57.541 56.400 -0.071 0.000 0.832 91 E CB -0.551 29.135 29.700 -0.024 0.000 0.756 91 E HN 0.264 nan 8.360 nan 0.000 0.491 92 A N 1.171 124.017 122.820 0.043 0.000 1.930 92 A HA -0.119 4.202 4.320 0.001 0.000 0.215 92 A C 1.918 179.614 177.584 0.187 0.000 1.176 92 A CA 1.177 53.294 52.037 0.133 0.000 0.632 92 A CB -0.465 18.657 19.000 0.203 0.000 0.819 92 A HN 0.468 nan 8.150 nan 0.000 0.445 93 Y N -1.797 118.547 120.300 0.074 0.000 2.535 93 Y HA 0.412 4.963 4.550 0.001 0.000 0.264 93 Y C 0.860 176.792 175.900 0.054 0.000 1.087 93 Y CA -0.603 57.553 58.100 0.094 0.000 1.285 93 Y CB -0.285 38.303 38.460 0.213 0.000 1.200 93 Y HN 0.150 nan 8.280 nan 0.000 0.514 94 Q N 2.110 121.581 119.800 -0.548 0.000 2.421 94 Q HA 0.049 4.390 4.340 0.001 0.000 0.255 94 Q C -0.300 175.507 176.000 -0.322 0.000 1.013 94 Q CA 0.432 55.989 55.803 -0.410 0.000 0.895 94 Q CB 0.099 28.558 28.738 -0.465 0.000 1.271 94 Q HN 0.535 nan 8.270 nan 0.000 0.460 95 N N 0.716 119.116 118.700 -0.500 0.000 2.701 95 N HA -0.242 4.499 4.740 0.001 0.000 0.250 95 N C -1.015 174.159 175.510 -0.561 0.000 1.046 95 N CA 0.546 52.962 53.050 -1.057 0.000 0.733 95 N CB -0.896 37.226 38.487 -0.608 0.000 0.973 95 N HN 0.429 nan 8.380 nan 0.000 0.541 96 N N -0.328 118.217 118.700 -0.258 0.000 2.518 96 N HA 0.308 5.049 4.740 0.001 0.000 0.254 96 N C -2.007 173.545 175.510 0.069 0.000 0.979 96 N CA -2.479 50.546 53.050 -0.041 0.000 0.930 96 N CB 1.354 39.840 38.487 -0.001 0.000 1.152 96 N HN -0.169 nan 8.380 nan 0.000 0.505 97 P HA -0.072 nan 4.420 nan 0.000 0.222 97 P C 0.577 177.912 177.300 0.058 0.000 1.142 97 P CA 1.025 64.196 63.100 0.119 0.000 0.788 97 P CB 0.333 32.091 31.700 0.098 0.000 0.767 98 R N -1.093 119.425 120.500 0.030 0.000 2.334 98 R HA 0.191 4.532 4.340 0.001 0.000 0.220 98 R C -0.068 176.201 176.300 -0.051 0.000 0.917 98 R CA 0.146 56.237 56.100 -0.015 0.000 1.073 98 R CB 0.112 30.396 30.300 -0.026 0.000 1.056 98 R HN 0.144 nan 8.270 nan 0.000 0.506 99 V N 0.438 120.350 119.914 -0.004 0.000 2.409 99 V HA 0.613 4.734 4.120 0.001 0.000 0.291 99 V C 0.452 176.570 176.094 0.041 0.000 1.020 99 V CA -0.768 61.528 62.300 -0.007 0.000 0.848 99 V CB 1.706 33.581 31.823 0.088 0.000 0.990 99 V HN 0.287 nan 8.190 nan 0.000 0.430 100 G N 3.625 112.417 108.800 -0.014 0.000 3.042 100 G HA2 0.779 4.740 3.960 0.001 0.000 0.278 100 G HA3 0.779 4.740 3.960 0.001 0.000 0.278 100 G C -1.708 173.218 174.900 0.043 0.000 1.371 100 G CA -0.638 44.462 45.100 0.000 0.000 1.009 100 G HN 0.549 nan 8.290 nan 0.000 0.523 101 L N 0.477 121.687 121.223 -0.021 0.000 2.476 101 L HA 0.613 4.954 4.340 0.001 0.000 0.269 101 L C -1.512 175.275 176.870 -0.139 0.000 0.965 101 L CA -0.561 54.278 54.840 -0.001 0.000 0.845 101 L CB 1.414 43.501 42.059 0.045 0.000 1.259 101 L HN 0.497 nan 8.230 nan 0.000 0.403 102 I N 5.082 125.581 120.570 -0.119 0.000 2.466 102 I HA 0.615 4.786 4.170 0.001 0.000 0.279 102 I C -0.292 175.808 176.117 -0.028 0.000 1.033 102 I CA -0.197 61.020 61.300 -0.139 0.000 1.123 102 I CB 1.738 39.646 38.000 -0.154 0.000 1.237 102 I HN 0.708 nan 8.210 nan 0.000 0.460 103 A N 4.212 127.038 122.820 0.010 0.000 2.549 103 A HA 0.988 5.309 4.320 0.001 0.000 0.297 103 A C -0.583 177.037 177.584 0.061 0.000 1.061 103 A CA -0.434 51.622 52.037 0.032 0.000 0.690 103 A CB 1.939 20.953 19.000 0.023 0.000 1.287 103 A HN 0.721 nan 8.150 nan 0.000 0.402 104 G N -0.442 108.396 108.800 0.064 0.000 2.682 104 G HA2 0.812 4.773 3.960 0.001 0.000 0.303 104 G HA3 0.812 4.773 3.960 0.001 0.000 0.303 104 G C -0.572 174.369 174.900 0.069 0.000 1.341 104 G CA 0.274 45.419 45.100 0.075 0.000 0.784 104 G HN 1.951 nan 8.290 nan 0.000 0.497 105 S N -2.033 113.711 115.700 0.073 0.000 2.627 105 S HA 0.695 5.166 4.470 0.001 0.000 0.283 105 S C 1.009 175.652 174.600 0.072 0.000 1.127 105 S CA 0.371 58.613 58.200 0.070 0.000 0.863 105 S CB 1.484 64.729 63.200 0.075 0.000 1.121 105 S HN 1.576 nan 8.310 nan 0.000 0.479 106 G N 0.010 108.850 108.800 0.067 0.000 2.396 106 G HA2 0.300 4.261 3.960 0.001 0.000 0.214 106 G HA3 0.300 4.261 3.960 0.001 0.000 0.214 106 G C 0.982 175.937 174.900 0.090 0.000 1.166 106 G CA 0.502 45.646 45.100 0.072 0.000 0.793 106 G HN 1.142 nan 8.290 nan 0.000 0.533 107 G N -1.144 107.713 108.800 0.095 0.000 2.848 107 G HA2 0.439 4.399 3.960 0.001 0.000 0.213 107 G HA3 0.439 4.399 3.960 0.001 0.000 0.213 107 G C 1.104 176.052 174.900 0.081 0.000 1.101 107 G CA 0.909 46.067 45.100 0.098 0.000 0.778 107 G HN 1.222 nan 8.290 nan 0.000 0.536 108 G N 0.094 108.942 108.800 0.080 0.000 2.559 108 G HA2 -0.180 3.781 3.960 0.001 0.000 0.282 108 G HA3 -0.180 3.781 3.960 0.001 0.000 0.282 108 G C 0.358 175.310 174.900 0.085 0.000 1.177 108 G CA 0.640 45.787 45.100 0.079 0.000 0.960 108 G HN 1.322 nan 8.290 nan 0.000 0.540 109 S N 1.880 117.638 115.700 0.098 0.000 2.279 109 S HA 0.647 5.118 4.470 0.001 0.000 0.176 109 S C -1.363 173.289 174.600 0.086 0.000 1.554 109 S CA -0.017 58.255 58.200 0.120 0.000 1.242 109 S CB 1.585 64.928 63.200 0.238 0.000 1.163 109 S HN 0.309 nan 8.310 nan 0.000 0.449 110 P HA -0.084 nan 4.420 nan 0.000 0.219 110 P C 1.395 178.634 177.300 -0.102 0.000 1.146 110 P CA 0.594 63.674 63.100 -0.034 0.000 0.808 110 P CB 0.115 31.775 31.700 -0.067 0.000 0.779 111 R N -1.002 119.403 120.500 -0.159 0.000 2.092 111 R HA -0.058 4.283 4.340 0.001 0.000 0.231 111 R C 1.628 177.734 176.300 -0.322 0.000 1.119 111 R CA 1.446 57.356 56.100 -0.316 0.000 0.970 111 R CB -0.737 29.302 30.300 -0.435 0.000 0.864 111 R HN 0.132 nan 8.270 nan 0.000 0.440 112 F N -0.111 119.864 119.950 0.041 0.000 2.754 112 F HA 0.171 4.699 4.527 0.001 0.000 0.297 112 F C 2.338 178.227 175.800 0.150 0.000 1.122 112 F CA 0.143 58.217 58.000 0.123 0.000 1.400 112 F CB 0.241 39.270 39.000 0.048 0.000 1.117 112 F HN 0.080 nan 8.300 nan 0.000 0.587 113 Q N -0.009 119.909 119.800 0.197 0.000 2.049 113 Q HA -0.128 4.213 4.340 0.001 0.000 0.198 113 Q C 2.308 178.365 176.000 0.096 0.000 0.971 113 Q CA 1.503 57.385 55.803 0.131 0.000 0.833 113 Q CB -0.109 28.672 28.738 0.071 0.000 0.896 113 Q HN 0.214 nan 8.270 nan 0.000 0.434 114 V N 0.472 120.413 119.914 0.045 0.000 2.358 114 V HA -0.241 3.880 4.120 0.001 0.000 0.246 114 V C 1.883 178.011 176.094 0.056 0.000 1.047 114 V CA 1.804 64.114 62.300 0.018 0.000 1.035 114 V CB -0.634 31.152 31.823 -0.061 0.000 0.658 114 V HN 0.398 nan 8.190 nan 0.000 0.452 115 F N 2.065 121.999 119.950 -0.027 0.000 2.069 115 F HA -0.128 4.400 4.527 0.002 0.000 0.298 115 F C 2.252 178.096 175.800 0.074 0.000 1.113 115 F CA 1.984 59.995 58.000 0.018 0.000 1.214 115 F CB -0.992 38.022 39.000 0.022 0.000 0.978 115 F HN 0.152 nan 8.300 nan 0.000 0.474 116 G N -0.313 108.572 108.800 0.142 0.000 2.469 116 G HA2 -0.300 3.661 3.960 0.001 0.000 0.219 116 G HA3 -0.300 3.661 3.960 0.001 0.000 0.219 116 G C 1.776 176.616 174.900 -0.100 0.000 1.150 116 G CA 1.080 46.192 45.100 0.020 0.000 0.763 116 G HN 0.685 nan 8.290 nan 0.000 0.561 117 A N 1.005 123.792 122.820 -0.055 0.000 1.855 117 A HA -0.026 4.295 4.320 0.001 0.000 0.215 117 A C 2.133 179.659 177.584 -0.096 0.000 1.191 117 A CA 2.067 54.073 52.037 -0.051 0.000 0.613 117 A CB -0.464 18.529 19.000 -0.012 0.000 0.829 117 A HN 0.276 nan 8.150 nan 0.000 0.442 118 D N 0.251 120.574 120.400 -0.129 0.000 2.104 118 D HA -0.094 4.547 4.640 0.001 0.000 0.194 118 D C 2.259 178.436 176.300 -0.205 0.000 0.994 118 D CA 1.686 55.605 54.000 -0.135 0.000 0.830 118 D CB -0.595 40.136 40.800 -0.116 0.000 0.959 118 D HN 0.406 nan 8.370 nan 0.000 0.452 119 A N 0.718 123.302 122.820 -0.394 0.000 1.883 119 A HA -0.224 4.097 4.320 0.001 0.000 0.217 119 A C 2.193 179.665 177.584 -0.187 0.000 1.186 119 A CA 2.185 53.991 52.037 -0.385 0.000 0.624 119 A CB -0.627 17.978 19.000 -0.659 0.000 0.822 119 A HN 0.206 nan 8.150 nan 0.000 0.444 120 M N -0.573 118.938 119.600 -0.150 0.000 2.175 120 M HA -0.046 4.435 4.480 0.001 0.000 0.264 120 M C 1.712 177.977 176.300 -0.058 0.000 1.063 120 M CA 1.524 56.776 55.300 -0.080 0.000 1.119 120 M CB -0.276 32.291 32.600 -0.055 0.000 1.377 120 M HN 0.309 nan 8.290 nan 0.000 0.415 121 R N 0.257 120.720 120.500 -0.061 0.000 2.323 121 R HA 0.243 4.584 4.340 0.001 0.000 0.198 121 R C 0.882 177.160 176.300 -0.038 0.000 0.988 121 R CA 0.392 56.469 56.100 -0.040 0.000 1.041 121 R CB -0.516 29.765 30.300 -0.032 0.000 0.926 121 R HN 0.456 nan 8.270 nan 0.000 0.476 122 G N 0.254 109.024 108.800 -0.050 0.000 2.531 122 G HA2 0.212 4.173 3.960 0.001 0.000 0.313 122 G HA3 0.212 4.173 3.960 0.001 0.000 0.313 122 G C -1.605 173.279 174.900 -0.027 0.000 1.238 122 G CA -1.237 43.839 45.100 -0.039 0.000 0.994 122 G HN -0.097 nan 8.290 nan 0.000 0.493 123 P HA -0.083 nan 4.420 nan 0.000 0.221 123 P C 1.138 178.433 177.300 -0.009 0.000 1.145 123 P CA 0.872 63.966 63.100 -0.010 0.000 0.795 123 P CB 0.336 32.033 31.700 -0.005 0.000 0.775 124 R N -1.115 119.378 120.500 -0.012 0.000 2.362 124 R HA 0.210 4.551 4.340 0.001 0.000 0.227 124 R C 1.696 177.988 176.300 -0.014 0.000 0.905 124 R CA 0.582 56.677 56.100 -0.007 0.000 1.067 124 R CB -0.167 30.134 30.300 0.002 0.000 1.078 124 R HN 0.167 nan 8.270 nan 0.000 0.516 125 G N 2.361 111.146 108.800 -0.025 0.000 2.698 125 G HA2 -0.396 3.565 3.960 0.001 0.000 0.337 125 G HA3 -0.396 3.565 3.960 0.001 0.000 0.337 125 G C 0.861 175.744 174.900 -0.028 0.000 1.286 125 G CA 0.592 45.674 45.100 -0.029 0.000 1.000 125 G HN 0.186 nan 8.290 nan 0.000 0.547 126 L N 1.170 122.382 121.223 -0.019 0.000 2.013 126 L HA -0.045 4.296 4.340 0.001 0.000 0.212 126 L C 2.909 179.775 176.870 -0.008 0.000 1.073 126 L CA 2.790 57.622 54.840 -0.014 0.000 0.753 126 L CB -0.929 41.123 42.059 -0.013 0.000 0.890 126 L HN 0.654 nan 8.230 nan 0.000 0.432 127 K N -1.334 119.063 120.400 -0.005 0.000 2.152 127 K HA -0.165 4.155 4.320 0.001 0.000 0.206 127 K C 1.930 178.545 176.600 0.025 0.000 1.048 127 K CA 1.316 57.605 56.287 0.003 0.000 0.933 127 K CB -0.114 32.388 32.500 0.003 0.000 0.721 127 K HN 0.386 nan 8.250 nan 0.000 0.447 128 A N 0.498 123.330 122.820 0.020 0.000 1.970 128 A HA -0.046 4.275 4.320 0.001 0.000 0.216 128 A C 2.214 179.854 177.584 0.093 0.000 1.170 128 A CA 0.729 52.794 52.037 0.047 0.000 0.645 128 A CB -0.226 18.767 19.000 -0.013 0.000 0.816 128 A HN 0.053 nan 8.150 nan 0.000 0.447 129 V N -0.313 119.622 119.914 0.035 0.000 2.287 129 V HA 0.126 4.247 4.120 0.001 0.000 0.248 129 V C 1.653 177.878 176.094 0.218 0.000 1.053 129 V CA 1.302 63.660 62.300 0.097 0.000 1.027 129 V CB -1.946 29.896 31.823 0.032 0.000 0.646 129 V HN 1.268 nan 8.190 nan 0.000 0.447 130 G N 0.244 109.096 108.800 0.086 0.000 2.781 130 G HA2 -0.124 3.837 3.960 0.001 0.000 0.683 130 G HA3 -0.124 3.837 3.960 0.001 0.000 0.683 130 G C -1.797 173.029 174.900 -0.123 0.000 1.390 130 G CA -0.111 44.989 45.100 -0.001 0.000 0.850 130 G HN 0.326 nan 8.290 nan 0.000 0.557 131 P HA 0.255 nan 4.420 nan 0.000 0.261 131 P C 0.093 177.063 177.300 -0.550 0.000 1.352 131 P CA 0.660 63.463 63.100 -0.494 0.000 0.891 131 P CB -0.017 31.307 31.700 -0.627 0.000 1.383 132 Y N -1.829 118.417 120.300 -0.091 0.000 2.612 132 Y HA 0.178 4.729 4.550 0.002 0.000 0.250 132 Y C 1.946 177.778 175.900 -0.114 0.000 1.175 132 Y CA -0.279 57.732 58.100 -0.149 0.000 1.205 132 Y CB -0.156 38.086 38.460 -0.365 0.000 1.201 132 Y HN -0.289 nan 8.280 nan 0.000 0.532 133 V N -1.393 118.566 119.914 0.075 0.000 2.788 133 V HA -0.139 3.982 4.120 0.001 0.000 0.251 133 V C 1.938 178.085 176.094 0.089 0.000 1.068 133 V CA 1.157 63.512 62.300 0.091 0.000 1.090 133 V CB -0.302 31.655 31.823 0.223 0.000 0.710 133 V HN 0.250 nan 8.190 nan 0.000 0.467 134 V N 1.131 121.098 119.914 0.089 0.000 2.379 134 V HA -0.217 3.904 4.120 0.001 0.000 0.245 134 V C 2.845 178.989 176.094 0.084 0.000 1.044 134 V CA 2.505 64.855 62.300 0.084 0.000 1.036 134 V CB -1.041 30.826 31.823 0.074 0.000 0.664 134 V HN 0.796 nan 8.190 nan 0.000 0.453 135 T N -1.929 112.695 114.554 0.116 0.000 2.915 135 T HA -0.173 4.178 4.350 0.001 0.000 0.269 135 T C 1.749 176.478 174.700 0.049 0.000 1.071 135 T CA 1.299 63.465 62.100 0.110 0.000 1.132 135 T CB -0.221 68.785 68.868 0.230 0.000 0.878 135 T HN 0.455 nan 8.240 nan 0.000 0.479 136 K N 0.848 121.241 120.400 -0.012 0.000 2.137 136 K HA 0.376 4.697 4.320 0.001 0.000 0.202 136 K C 2.657 179.282 176.600 0.041 0.000 1.052 136 K CA 0.852 57.074 56.287 -0.109 0.000 0.961 136 K CB -0.116 32.080 32.500 -0.507 0.000 0.741 136 K HN 0.409 nan 8.250 nan 0.000 0.452 137 A N 1.861 124.737 122.820 0.093 0.000 1.984 137 A HA 0.068 4.389 4.320 0.001 0.000 0.214 137 A C 1.258 178.899 177.584 0.095 0.000 1.173 137 A CA -0.048 52.069 52.037 0.135 0.000 0.673 137 A CB -0.387 18.707 19.000 0.156 0.000 0.830 137 A HN 0.351 nan 8.150 nan 0.000 0.453 138 M N -0.728 118.918 119.600 0.076 0.000 2.251 138 M HA 0.412 4.892 4.480 0.001 0.000 0.343 138 M C 0.847 177.186 176.300 0.064 0.000 1.245 138 M CA 0.485 55.824 55.300 0.065 0.000 1.061 138 M CB 0.580 33.214 32.600 0.057 0.000 1.723 138 M HN 0.120 nan 8.290 nan 0.000 0.449 139 A N 2.996 125.853 122.820 0.061 0.000 2.139 139 A HA -0.122 4.198 4.320 0.001 0.000 0.221 139 A C 1.867 179.491 177.584 0.067 0.000 1.159 139 A CA 1.956 54.031 52.037 0.063 0.000 0.662 139 A CB -0.946 18.088 19.000 0.057 0.000 0.796 139 A HN 1.018 nan 8.150 nan 0.000 0.463 140 S N -1.220 114.519 115.700 0.065 0.000 2.614 140 S HA 0.340 4.811 4.470 0.001 0.000 0.230 140 S C 1.556 176.195 174.600 0.065 0.000 0.952 140 S CA 0.414 58.657 58.200 0.072 0.000 0.949 140 S CB -0.133 63.111 63.200 0.073 0.000 0.786 140 S HN 0.557 nan 8.310 nan 0.000 0.478 141 G N 2.343 111.179 108.800 0.060 0.000 2.491 141 G HA2 -0.196 3.765 3.960 0.001 0.000 0.218 141 G HA3 -0.196 3.765 3.960 0.001 0.000 0.218 141 G C 1.294 176.228 174.900 0.057 0.000 1.180 141 G CA 1.214 46.346 45.100 0.052 0.000 0.774 141 G HN 0.461 nan 8.290 nan 0.000 0.562 142 V N 1.781 121.735 119.914 0.067 0.000 2.332 142 V HA -0.231 3.890 4.120 0.001 0.000 0.248 142 V C 3.285 179.428 176.094 0.081 0.000 1.055 142 V CA 2.556 64.902 62.300 0.077 0.000 1.038 142 V CB -0.563 31.306 31.823 0.076 0.000 0.651 142 V HN 0.654 nan 8.190 nan 0.000 0.450 143 S N 0.705 116.450 115.700 0.074 0.000 2.362 143 S HA -0.029 4.442 4.470 0.001 0.000 0.221 143 S C 2.144 176.785 174.600 0.067 0.000 1.032 143 S CA 1.057 59.297 58.200 0.067 0.000 0.973 143 S CB -0.472 62.768 63.200 0.067 0.000 0.849 143 S HN 0.537 nan 8.310 nan 0.000 0.465 144 A N 0.863 123.717 122.820 0.057 0.000 1.908 144 A HA -0.074 4.247 4.320 0.001 0.000 0.218 144 A C 2.383 179.982 177.584 0.024 0.000 1.181 144 A CA 1.604 53.660 52.037 0.032 0.000 0.627 144 A CB -1.520 17.489 19.000 0.016 0.000 0.818 144 A HN 0.713 nan 8.150 nan 0.000 0.445 145 C N -0.636 118.689 119.300 0.042 0.000 2.472 145 C HA 0.191 4.652 4.460 0.001 0.000 0.278 145 C C 2.287 177.364 174.990 0.146 0.000 1.447 145 C CA 0.442 59.489 59.018 0.048 0.000 1.773 145 C CB -1.264 26.500 27.740 0.040 0.000 1.793 145 C HN 0.567 nan 8.230 nan 0.000 0.544 146 L N -0.184 121.158 121.223 0.199 0.000 2.445 146 L HA 0.144 4.484 4.340 0.001 0.000 0.207 146 L C 2.824 179.892 176.870 0.330 0.000 1.053 146 L CA 1.070 56.125 54.840 0.357 0.000 0.841 146 L CB -1.260 40.960 42.059 0.269 0.000 1.074 146 L HN 0.188 nan 8.230 nan 0.000 0.479 147 A N 0.523 123.452 122.820 0.181 0.000 1.908 147 A HA -0.188 4.132 4.320 0.001 0.000 0.218 147 A C 2.334 180.009 177.584 0.151 0.000 1.181 147 A CA 2.485 54.615 52.037 0.155 0.000 0.627 147 A CB -0.820 18.234 19.000 0.090 0.000 0.818 147 A HN 0.360 nan 8.150 nan 0.000 0.445 148 T N 0.330 114.937 114.554 0.089 0.000 2.668 148 T HA -0.063 4.288 4.350 0.001 0.000 0.262 148 T C -0.041 174.684 174.700 0.041 0.000 1.045 148 T CA 1.618 63.740 62.100 0.037 0.000 1.152 148 T CB -1.082 67.754 68.868 -0.054 0.000 0.864 148 T HN 0.505 nan 8.240 nan 0.000 0.419 149 P HA -0.020 nan 4.420 nan 0.000 0.217 149 P C 0.853 178.113 177.300 -0.067 0.000 1.150 149 P CA 1.083 64.156 63.100 -0.045 0.000 0.832 149 P CB -0.269 31.394 31.700 -0.062 0.000 0.787 150 F N 0.596 120.600 119.950 0.091 0.000 2.804 150 F HA 0.125 4.652 4.527 0.001 0.000 0.303 150 F C 1.074 176.908 175.800 0.056 0.000 1.154 150 F CA 0.261 58.310 58.000 0.082 0.000 1.401 150 F CB -0.521 38.492 39.000 0.022 0.000 1.106 150 F HN -0.153 nan 8.300 nan 0.000 0.568 151 K N 0.011 120.513 120.400 0.170 0.000 3.035 151 K HA -0.216 4.105 4.320 0.001 0.000 0.262 151 K C -0.186 176.495 176.600 0.136 0.000 1.024 151 K CA 0.321 56.669 56.287 0.102 0.000 0.748 151 K CB -2.320 30.164 32.500 -0.028 0.000 1.247 151 K HN 0.202 nan 8.250 nan 0.000 0.482 152 I N 1.313 122.015 120.570 0.220 0.000 2.556 152 I HA -0.014 4.157 4.170 0.001 0.000 0.284 152 I C 1.975 178.284 176.117 0.320 0.000 1.114 152 I CA 0.515 61.954 61.300 0.232 0.000 1.418 152 I CB 0.270 38.393 38.000 0.204 0.000 1.394 152 I HN 0.232 nan 8.210 nan 0.000 0.552 153 H N 3.363 122.470 119.070 0.062 0.000 2.874 153 H HA 0.155 4.712 4.556 0.002 0.000 0.264 153 H C 1.366 176.710 175.328 0.026 0.000 1.007 153 H CA 0.071 56.141 56.048 0.036 0.000 1.207 153 H CB 1.380 31.159 29.762 0.028 0.000 1.487 153 H HN 0.778 nan 8.280 nan 0.000 0.505 154 G N 1.159 110.042 108.800 0.137 0.000 2.873 154 G HA2 0.188 4.149 3.960 0.001 0.000 0.170 154 G HA3 0.188 4.149 3.960 0.001 0.000 0.170 154 G C 0.215 175.124 174.900 0.016 0.000 1.608 154 G CA 0.124 45.259 45.100 0.058 0.000 1.084 154 G HN 0.112 nan 8.290 nan 0.000 0.563 155 V N -0.730 119.161 119.914 -0.039 0.000 2.843 155 V HA 0.455 4.576 4.120 0.001 0.000 0.305 155 V C -0.220 175.765 176.094 -0.181 0.000 1.065 155 V CA -0.381 61.846 62.300 -0.121 0.000 1.116 155 V CB 1.191 32.854 31.823 -0.266 0.000 0.968 155 V HN 0.696 nan 8.190 nan 0.000 0.487 156 N N 3.212 121.797 118.700 -0.191 0.000 2.664 156 N HA 0.491 5.232 4.740 0.001 0.000 0.268 156 N C -1.250 174.256 175.510 -0.007 0.000 1.222 156 N CA -0.568 52.413 53.050 -0.114 0.000 0.805 156 N CB 1.089 39.580 38.487 0.007 0.000 1.399 156 N HN 0.995 nan 8.380 nan 0.000 0.547 157 Y N -0.956 119.365 120.300 0.036 0.000 2.814 157 Y HA 0.679 5.230 4.550 0.002 0.000 0.348 157 Y C -1.248 174.672 175.900 0.033 0.000 1.245 157 Y CA -1.167 56.951 58.100 0.030 0.000 1.086 157 Y CB 0.151 38.625 38.460 0.023 0.000 1.373 157 Y HN 0.093 nan 8.280 nan 0.000 0.451 158 S N 1.622 117.520 115.700 0.330 0.000 2.607 158 S HA 0.797 5.268 4.470 0.001 0.000 0.303 158 S C -1.114 173.624 174.600 0.230 0.000 1.086 158 S CA -0.808 57.524 58.200 0.221 0.000 0.995 158 S CB 1.458 64.738 63.200 0.133 0.000 1.084 158 S HN 0.525 nan 8.310 nan 0.000 0.507 159 I N 2.029 122.703 120.570 0.174 0.000 2.474 159 I HA 0.432 4.603 4.170 0.001 0.000 0.294 159 I C -0.517 175.663 176.117 0.106 0.000 1.005 159 I CA -0.461 60.918 61.300 0.131 0.000 1.113 159 I CB 1.678 39.769 38.000 0.152 0.000 1.289 159 I HN 0.504 nan 8.210 nan 0.000 0.436 160 S N 3.653 119.399 115.700 0.077 0.000 2.659 160 S HA 0.457 4.928 4.470 0.001 0.000 0.312 160 S C 0.032 174.679 174.600 0.079 0.000 1.114 160 S CA -0.659 57.590 58.200 0.081 0.000 1.063 160 S CB 1.385 64.626 63.200 0.069 0.000 0.996 160 S HN 0.670 nan 8.310 nan 0.000 0.478 161 S N 0.962 116.734 115.700 0.120 0.000 2.825 161 S HA 0.697 5.168 4.470 0.001 0.000 0.242 161 S C 0.752 175.435 174.600 0.137 0.000 0.980 161 S CA -0.175 58.111 58.200 0.143 0.000 1.107 161 S CB 0.019 63.378 63.200 0.265 0.000 1.172 161 S HN 1.441 nan 8.310 nan 0.000 0.483 162 A N 0.711 123.592 122.820 0.101 0.000 5.308 162 A HA -0.335 3.986 4.320 0.001 0.000 0.321 162 A C 1.536 179.138 177.584 0.031 0.000 1.849 162 A CA 1.241 53.317 52.037 0.065 0.000 0.713 162 A CB -2.052 16.983 19.000 0.060 0.000 1.360 162 A HN 1.209 nan 8.150 nan 0.000 0.384 163 C N 0.485 119.776 119.300 -0.015 0.000 2.536 163 C HA 0.480 4.941 4.460 0.001 0.000 0.285 163 C C 2.230 177.245 174.990 0.042 0.000 1.371 163 C CA 0.890 59.929 59.018 0.035 0.000 1.675 163 C CB -1.813 25.984 27.740 0.094 0.000 1.689 163 C HN 1.353 nan 8.230 nan 0.000 0.589 164 A N 0.046 122.880 122.820 0.024 0.000 2.508 164 A HA 0.136 4.457 4.320 0.001 0.000 0.250 164 A C 1.995 179.598 177.584 0.032 0.000 1.208 164 A CA 0.906 52.916 52.037 -0.044 0.000 0.960 164 A CB -0.536 18.443 19.000 -0.034 0.000 1.099 164 A HN 0.493 nan 8.150 nan 0.000 0.542 165 T N 0.279 114.895 114.554 0.103 0.000 2.624 165 T HA -0.270 4.080 4.350 0.001 0.000 0.268 165 T C 2.108 176.858 174.700 0.083 0.000 1.041 165 T CA 2.927 65.107 62.100 0.134 0.000 1.159 165 T CB -0.967 67.961 68.868 0.101 0.000 0.863 165 T HN 0.845 nan 8.240 nan 0.000 0.434 166 S N 1.666 117.379 115.700 0.022 0.000 2.447 166 S HA 0.246 4.717 4.470 0.001 0.000 0.233 166 S C 2.382 176.949 174.600 -0.055 0.000 1.006 166 S CA 0.833 59.026 58.200 -0.012 0.000 0.957 166 S CB -0.791 62.389 63.200 -0.033 0.000 0.773 166 S HN 0.860 nan 8.310 nan 0.000 0.507 167 A N 1.572 124.336 122.820 -0.093 0.000 1.897 167 A HA 0.038 4.359 4.320 0.001 0.000 0.215 167 A C 1.928 179.431 177.584 -0.136 0.000 1.181 167 A CA 1.283 53.227 52.037 -0.156 0.000 0.620 167 A CB -1.031 17.827 19.000 -0.238 0.000 0.821 167 A HN 0.691 nan 8.150 nan 0.000 0.443 168 H N -1.825 117.259 119.070 0.022 0.000 2.457 168 H HA -0.099 4.458 4.556 0.001 0.000 0.294 168 H C 2.111 177.421 175.328 -0.030 0.000 1.064 168 H CA 1.181 57.270 56.048 0.067 0.000 1.330 168 H CB -0.107 29.723 29.762 0.113 0.000 1.395 168 H HN 0.533 nan 8.280 nan 0.000 0.541 169 C N 0.046 119.391 119.300 0.074 0.000 2.446 169 C HA -0.102 4.359 4.460 0.001 0.000 0.277 169 C C 2.647 177.592 174.990 -0.076 0.000 1.275 169 C CA 0.750 59.783 59.018 0.024 0.000 1.727 169 C CB -0.713 27.040 27.740 0.021 0.000 2.010 169 C HN 0.534 nan 8.230 nan 0.000 0.486 170 I N 0.933 121.421 120.570 -0.136 0.000 2.252 170 I HA -0.080 4.091 4.170 0.001 0.000 0.245 170 I C 2.702 178.612 176.117 -0.344 0.000 1.102 170 I CA 1.715 62.897 61.300 -0.198 0.000 1.385 170 I CB -0.863 37.028 38.000 -0.182 0.000 1.064 170 I HN 0.434 nan 8.210 nan 0.000 0.414 171 G N 0.443 108.876 108.800 -0.611 0.000 2.422 171 G HA2 -0.290 3.671 3.960 0.001 0.000 0.218 171 G HA3 -0.290 3.671 3.960 0.001 0.000 0.218 171 G C 1.411 175.849 174.900 -0.770 0.000 1.146 171 G CA 1.040 45.269 45.100 -1.451 0.000 0.769 171 G HN 0.332 nan 8.290 nan 0.000 0.547 172 N N 0.405 118.920 118.700 -0.310 0.000 2.188 172 N HA 0.060 4.801 4.740 0.001 0.000 0.184 172 N C 2.424 177.904 175.510 -0.051 0.000 1.018 172 N CA 1.142 54.168 53.050 -0.039 0.000 0.858 172 N CB -0.162 38.381 38.487 0.094 0.000 0.989 172 N HN 0.265 nan 8.380 nan 0.000 0.426 173 A N -0.132 122.622 122.820 -0.111 0.000 1.902 173 A HA -0.080 4.241 4.320 0.001 0.000 0.217 173 A C 2.260 179.778 177.584 -0.110 0.000 1.181 173 A CA 1.206 53.175 52.037 -0.113 0.000 0.623 173 A CB -0.779 18.138 19.000 -0.138 0.000 0.818 173 A HN 0.144 nan 8.150 nan 0.000 0.443 174 V N 0.257 120.088 119.914 -0.139 0.000 2.343 174 V HA -0.282 3.839 4.120 0.001 0.000 0.247 174 V C 2.360 178.432 176.094 -0.036 0.000 1.051 174 V CA 2.296 64.538 62.300 -0.098 0.000 1.036 174 V CB -0.875 30.876 31.823 -0.120 0.000 0.654 174 V HN 0.645 nan 8.190 nan 0.000 0.451 175 E N -0.575 119.620 120.200 -0.009 0.000 2.150 175 E HA -0.223 4.128 4.350 0.001 0.000 0.193 175 E C 2.371 178.986 176.600 0.025 0.000 0.985 175 E CA 0.909 57.335 56.400 0.045 0.000 0.814 175 E CB -0.127 29.630 29.700 0.095 0.000 0.752 175 E HN 0.534 nan 8.360 nan 0.000 0.466 176 Q N 0.246 120.048 119.800 0.004 0.000 2.119 176 Q HA -0.121 4.220 4.340 0.001 0.000 0.201 176 Q C 2.213 178.199 176.000 -0.023 0.000 0.972 176 Q CA 0.991 56.792 55.803 -0.004 0.000 0.847 176 Q CB -0.146 28.576 28.738 -0.026 0.000 0.903 176 Q HN 0.299 nan 8.270 nan 0.000 0.433 177 I N 0.899 121.444 120.570 -0.041 0.000 2.286 177 I HA -0.252 3.918 4.170 0.001 0.000 0.245 177 I C 2.357 178.461 176.117 -0.022 0.000 1.104 177 I CA 1.163 62.433 61.300 -0.049 0.000 1.397 177 I CB -0.217 37.743 38.000 -0.066 0.000 1.072 177 I HN 0.192 nan 8.210 nan 0.000 0.417 178 Q N -0.146 119.651 119.800 -0.006 0.000 2.124 178 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 178 Q C 2.063 178.070 176.000 0.013 0.000 0.977 178 Q CA 1.237 57.046 55.803 0.010 0.000 0.850 178 Q CB -0.207 28.547 28.738 0.027 0.000 0.901 178 Q HN 0.477 nan 8.270 nan 0.000 0.429 179 L N -0.459 120.773 121.223 0.014 0.000 2.599 179 L HA 0.088 4.429 4.340 0.001 0.000 0.230 179 L C 1.160 178.035 176.870 0.009 0.000 1.141 179 L CA 0.356 55.206 54.840 0.017 0.000 0.877 179 L CB -0.207 41.866 42.059 0.024 0.000 1.009 179 L HN 0.416 nan 8.230 nan 0.000 0.447 180 G N 0.194 108.995 108.800 0.001 0.000 2.166 180 G HA2 -0.351 3.610 3.960 0.001 0.000 0.260 180 G HA3 -0.351 3.610 3.960 0.001 0.000 0.260 180 G C 1.063 175.959 174.900 -0.007 0.000 0.986 180 G CA 0.755 45.852 45.100 -0.004 0.000 0.683 180 G HN 0.403 nan 8.290 nan 0.000 0.527 181 K N -0.838 119.559 120.400 -0.006 0.000 2.167 181 K HA 0.077 4.398 4.320 0.001 0.000 0.203 181 K C 1.101 177.688 176.600 -0.022 0.000 1.052 181 K CA 0.940 57.224 56.287 -0.004 0.000 0.956 181 K CB 0.021 32.527 32.500 0.010 0.000 0.735 181 K HN 0.462 nan 8.250 nan 0.000 0.451 182 Q N -0.407 119.365 119.800 -0.046 0.000 2.421 182 Q HA 0.145 4.486 4.340 0.001 0.000 0.280 182 Q C -0.496 175.426 176.000 -0.129 0.000 1.085 182 Q CA -0.388 55.365 55.803 -0.083 0.000 0.807 182 Q CB 1.978 30.658 28.738 -0.097 0.000 1.405 182 Q HN -0.053 nan 8.270 nan 0.000 0.419 183 D N 0.177 120.455 120.400 -0.203 0.000 2.323 183 D HA 0.277 4.918 4.640 0.001 0.000 0.218 183 D C 0.246 176.300 176.300 -0.411 0.000 0.973 183 D CA 0.819 54.611 54.000 -0.347 0.000 0.890 183 D CB 1.217 41.675 40.800 -0.572 0.000 1.011 183 D HN 0.364 nan 8.370 nan 0.000 0.499 184 I N 0.750 121.101 120.570 -0.365 0.000 2.619 184 I HA 0.279 4.449 4.170 0.001 0.000 0.292 184 I C -1.165 174.726 176.117 -0.376 0.000 1.100 184 I CA -0.770 60.289 61.300 -0.401 0.000 1.043 184 I CB 3.298 41.019 38.000 -0.464 0.000 1.239 184 I HN -0.410 nan 8.210 nan 0.000 0.420 185 V N 5.864 125.529 119.914 -0.416 0.000 2.569 185 V HA 0.384 4.505 4.120 0.001 0.000 0.301 185 V C -0.773 175.085 176.094 -0.393 0.000 1.044 185 V CA -0.583 61.521 62.300 -0.326 0.000 0.874 185 V CB 1.865 33.567 31.823 -0.201 0.000 1.002 185 V HN 0.391 nan 8.190 nan 0.000 0.424 186 F N 3.549 123.398 119.950 -0.168 0.000 2.445 186 F HA 0.689 5.217 4.527 0.002 0.000 0.359 186 F C 0.744 176.447 175.800 -0.162 0.000 1.101 186 F CA 0.003 57.888 58.000 -0.192 0.000 1.177 186 F CB 1.179 40.025 39.000 -0.257 0.000 1.110 186 F HN 0.582 nan 8.300 nan 0.000 0.522 187 A N 2.655 125.472 122.820 -0.006 0.000 2.374 187 A HA 0.960 5.281 4.320 0.001 0.000 0.317 187 A C 0.048 177.608 177.584 -0.040 0.000 1.094 187 A CA 0.063 52.075 52.037 -0.041 0.000 0.765 187 A CB 1.491 20.438 19.000 -0.088 0.000 1.268 187 A HN 1.038 nan 8.150 nan 0.000 0.438 188 G N -0.538 108.241 108.800 -0.034 0.000 2.491 188 G HA2 0.676 4.636 3.960 0.001 0.000 0.183 188 G HA3 0.676 4.636 3.960 0.001 0.000 0.183 188 G C -0.084 174.810 174.900 -0.010 0.000 1.221 188 G CA 0.446 45.523 45.100 -0.038 0.000 0.996 188 G HN 2.442 nan 8.290 nan 0.000 0.474 189 G N -2.076 106.723 108.800 -0.001 0.000 2.340 189 G HA2 0.813 4.774 3.960 0.001 0.000 0.299 189 G HA3 0.813 4.774 3.960 0.001 0.000 0.299 189 G C -0.469 174.461 174.900 0.050 0.000 1.291 189 G CA 0.770 45.887 45.100 0.029 0.000 0.841 189 G HN 2.146 nan 8.290 nan 0.000 0.500 190 G N -1.304 107.542 108.800 0.076 0.000 2.692 190 G HA2 0.688 4.649 3.960 0.001 0.000 0.291 190 G HA3 0.688 4.649 3.960 0.001 0.000 0.291 190 G C -1.921 173.053 174.900 0.123 0.000 1.423 190 G CA -0.285 44.890 45.100 0.125 0.000 0.843 190 G HN 0.706 nan 8.290 nan 0.000 0.486 191 E N -0.334 119.974 120.200 0.180 0.000 2.321 191 E HA 0.355 4.706 4.350 0.001 0.000 0.281 191 E C -0.343 176.382 176.600 0.208 0.000 0.910 191 E CA -0.664 55.819 56.400 0.140 0.000 0.770 191 E CB 1.555 31.300 29.700 0.076 0.000 1.225 191 E HN 0.706 nan 8.360 nan 0.000 0.417 192 E N 3.084 123.363 120.200 0.131 0.000 2.345 192 E HA 0.437 4.788 4.350 0.001 0.000 0.259 192 E C -0.784 175.868 176.600 0.086 0.000 1.117 192 E CA -0.863 55.603 56.400 0.110 0.000 0.913 192 E CB 1.180 30.896 29.700 0.026 0.000 1.057 192 E HN 0.242 nan 8.360 nan 0.000 0.432 193 L N 2.563 123.813 121.223 0.045 0.000 2.319 193 L HA 0.441 4.782 4.340 0.001 0.000 0.281 193 L C -1.308 175.616 176.870 0.090 0.000 1.005 193 L CA -0.409 54.424 54.840 -0.012 0.000 0.828 193 L CB 0.692 42.562 42.059 -0.315 0.000 1.227 193 L HN 0.923 nan 8.230 nan 0.000 0.415 194 C N 2.082 121.492 119.300 0.182 0.000 3.284 194 C HA 0.415 4.876 4.460 0.001 0.000 0.338 194 C C 1.084 176.162 174.990 0.148 0.000 1.237 194 C CA -1.081 58.032 59.018 0.159 0.000 1.276 194 C CB 0.646 28.333 27.740 -0.088 0.000 1.601 194 C HN 1.035 nan 8.230 nan 0.000 0.494 195 W N 1.004 122.413 121.300 0.182 0.000 2.392 195 W HA -0.001 4.659 4.660 0.001 0.000 0.279 195 W C 0.986 177.566 176.519 0.102 0.000 1.225 195 W CA 1.830 59.244 57.345 0.115 0.000 1.233 195 W CB -0.914 28.574 29.460 0.046 0.000 1.122 195 W HN 0.884 nan 8.180 nan 0.000 0.561 196 E N 0.876 120.417 120.200 -1.098 0.000 2.118 196 E HA -0.246 4.104 4.350 0.001 0.000 0.195 196 E C 2.308 178.729 176.600 -0.299 0.000 0.992 196 E CA 2.574 58.332 56.400 -1.069 0.000 0.804 196 E CB -0.546 28.531 29.700 -1.038 0.000 0.741 196 E HN 0.424 nan 8.360 nan 0.000 0.458 197 M N -0.670 118.857 119.600 -0.122 0.000 2.552 197 M HA 0.195 4.676 4.480 0.001 0.000 0.264 197 M C 2.035 178.486 176.300 0.252 0.000 1.159 197 M CA 1.053 56.394 55.300 0.068 0.000 1.176 197 M CB 0.232 32.902 32.600 0.116 0.000 1.327 197 M HN 0.102 nan 8.290 nan 0.000 0.481 198 A N 0.539 123.522 122.820 0.273 0.000 1.933 198 A HA -0.200 4.121 4.320 0.001 0.000 0.218 198 A C 2.359 180.130 177.584 0.312 0.000 1.175 198 A CA 1.705 53.953 52.037 0.352 0.000 0.628 198 A CB -1.727 17.450 19.000 0.295 0.000 0.814 198 A HN 0.884 nan 8.150 nan 0.000 0.444 199 C N -0.281 119.179 119.300 0.267 0.000 2.422 199 C HA -0.067 4.394 4.460 0.001 0.000 0.279 199 C C 2.147 177.232 174.990 0.157 0.000 1.305 199 C CA 1.084 60.240 59.018 0.230 0.000 1.757 199 C CB -1.547 26.382 27.740 0.315 0.000 1.962 199 C HN 0.661 nan 8.230 nan 0.000 0.499 200 E N 0.250 120.515 120.200 0.107 0.000 2.150 200 E HA -0.077 4.274 4.350 0.001 0.000 0.193 200 E C 1.709 178.267 176.600 -0.071 0.000 0.985 200 E CA 1.324 57.709 56.400 -0.025 0.000 0.814 200 E CB -0.303 29.314 29.700 -0.139 0.000 0.752 200 E HN 0.798 nan 8.360 nan 0.000 0.466 201 F N 1.024 121.043 119.950 0.116 0.000 2.234 201 F HA -0.085 4.443 4.527 0.002 0.000 0.296 201 F C 2.222 178.047 175.800 0.043 0.000 1.089 201 F CA 0.805 58.879 58.000 0.123 0.000 1.343 201 F CB 0.078 39.140 39.000 0.104 0.000 1.040 201 F HN -0.059 nan 8.300 nan 0.000 0.498 202 D N 0.393 120.912 120.400 0.199 0.000 2.144 202 D HA -0.144 4.497 4.640 0.001 0.000 0.199 202 D C 2.253 178.601 176.300 0.079 0.000 0.984 202 D CA 1.233 55.291 54.000 0.097 0.000 0.834 202 D CB -0.225 40.627 40.800 0.087 0.000 0.955 202 D HN 0.155 nan 8.370 nan 0.000 0.465 203 A N 0.783 123.652 122.820 0.081 0.000 2.024 203 A HA -0.148 4.173 4.320 0.001 0.000 0.220 203 A C 2.217 179.826 177.584 0.042 0.000 1.164 203 A CA 1.914 53.983 52.037 0.053 0.000 0.643 203 A CB -0.773 18.252 19.000 0.043 0.000 0.806 203 A HN 0.531 nan 8.150 nan 0.000 0.451 204 M N -3.027 116.607 119.600 0.057 0.000 2.383 204 M HA 0.455 4.936 4.480 0.001 0.000 0.247 204 M C 0.975 177.316 176.300 0.068 0.000 1.117 204 M CA 0.738 56.067 55.300 0.048 0.000 0.995 204 M CB 0.150 32.771 32.600 0.035 0.000 1.480 204 M HN 0.652 nan 8.290 nan 0.000 0.485 205 G N 0.896 109.739 108.800 0.072 0.000 2.160 205 G HA2 -0.279 3.682 3.960 0.001 0.000 0.251 205 G HA3 -0.279 3.682 3.960 0.001 0.000 0.251 205 G C 0.743 175.693 174.900 0.084 0.000 1.008 205 G CA 0.399 45.536 45.100 0.061 0.000 0.724 205 G HN 0.779 nan 8.290 nan 0.000 0.514 206 A N -0.967 121.929 122.820 0.126 0.000 2.072 206 A HA 0.628 4.949 4.320 0.001 0.000 0.216 206 A C 1.312 178.818 177.584 -0.129 0.000 1.156 206 A CA 0.834 52.967 52.037 0.160 0.000 0.701 206 A CB 0.107 19.386 19.000 0.465 0.000 0.816 206 A HN 0.674 nan 8.150 nan 0.000 0.458 207 L N -0.243 120.853 121.223 -0.213 0.000 2.360 207 L HA 0.365 4.706 4.340 0.001 0.000 0.271 207 L C 0.689 177.481 176.870 -0.130 0.000 1.057 207 L CA -0.591 54.039 54.840 -0.349 0.000 0.803 207 L CB 1.497 43.372 42.059 -0.306 0.000 1.207 207 L HN 0.138 nan 8.230 nan 0.000 0.445 208 S N 0.002 115.649 115.700 -0.089 0.000 2.531 208 S HA 0.165 4.636 4.470 0.001 0.000 0.279 208 S C 0.717 175.317 174.600 0.001 0.000 1.305 208 S CA 0.135 58.354 58.200 0.031 0.000 1.058 208 S CB 0.430 63.694 63.200 0.105 0.000 0.899 208 S HN 0.827 nan 8.310 nan 0.000 0.493 209 T N 1.545 116.096 114.554 -0.005 0.000 3.041 209 T HA 0.320 4.671 4.350 0.001 0.000 0.276 209 T C 0.782 175.405 174.700 -0.128 0.000 0.948 209 T CA -0.506 61.539 62.100 -0.091 0.000 0.885 209 T CB 0.047 68.856 68.868 -0.100 0.000 1.175 209 T HN 0.569 nan 8.240 nan 0.000 0.529 210 K N 0.635 120.940 120.400 -0.159 0.000 2.404 210 K HA 0.203 4.524 4.320 0.001 0.000 0.194 210 K C -0.309 175.924 176.600 -0.611 0.000 1.023 210 K CA 0.289 56.330 56.287 -0.411 0.000 1.094 210 K CB 0.177 32.334 32.500 -0.572 0.000 0.841 210 K HN 0.534 nan 8.250 nan 0.000 0.523 211 Y N 0.377 120.671 120.300 -0.011 0.000 2.716 211 Y HA 0.236 4.787 4.550 0.001 0.000 0.260 211 Y C 1.046 176.964 175.900 0.029 0.000 1.141 211 Y CA -0.631 57.475 58.100 0.010 0.000 1.168 211 Y CB 0.055 38.527 38.460 0.020 0.000 1.189 211 Y HN -0.041 nan 8.280 nan 0.000 0.549 212 N N 0.672 119.431 118.700 0.097 0.000 2.289 212 N HA -0.157 4.584 4.740 0.001 0.000 0.184 212 N C 0.883 176.510 175.510 0.194 0.000 1.016 212 N CA 1.392 54.535 53.050 0.156 0.000 0.872 212 N CB 0.057 38.604 38.487 0.100 0.000 0.973 212 N HN 0.456 nan 8.380 nan 0.000 0.433 213 D N -0.211 120.256 120.400 0.111 0.000 2.269 213 D HA -0.036 4.605 4.640 0.001 0.000 0.208 213 D C 0.539 176.887 176.300 0.080 0.000 0.963 213 D CA 0.928 54.967 54.000 0.065 0.000 0.864 213 D CB 0.026 40.842 40.800 0.027 0.000 0.936 213 D HN 0.328 nan 8.370 nan 0.000 0.505 214 T N -2.275 112.355 114.554 0.128 0.000 3.317 214 T HA 0.341 4.692 4.350 0.001 0.000 0.361 214 T C -2.321 172.463 174.700 0.140 0.000 1.499 214 T CA -1.735 60.438 62.100 0.120 0.000 1.529 214 T CB 1.912 70.853 68.868 0.122 0.000 0.997 214 T HN -0.285 nan 8.240 nan 0.000 0.624 215 P HA -0.181 nan 4.420 nan 0.000 0.217 215 P C 1.321 178.679 177.300 0.096 0.000 1.158 215 P CA 1.382 64.571 63.100 0.149 0.000 0.887 215 P CB 0.137 31.945 31.700 0.181 0.000 0.792 216 E N -0.819 119.424 120.200 0.071 0.000 2.472 216 E HA -0.109 4.242 4.350 0.001 0.000 0.200 216 E C 1.346 177.944 176.600 -0.004 0.000 1.046 216 E CA 0.608 57.029 56.400 0.035 0.000 0.871 216 E CB -0.170 29.548 29.700 0.031 0.000 0.806 216 E HN 0.375 nan 8.360 nan 0.000 0.533 217 K N -0.423 119.967 120.400 -0.016 0.000 2.358 217 K HA 0.217 4.538 4.320 0.001 0.000 0.200 217 K C 1.704 178.126 176.600 -0.296 0.000 1.030 217 K CA 0.271 56.490 56.287 -0.112 0.000 1.097 217 K CB 0.872 33.331 32.500 -0.068 0.000 0.862 217 K HN -0.020 nan 8.250 nan 0.000 0.534 218 A N 1.528 124.256 122.820 -0.154 0.000 1.858 218 A HA -0.080 4.241 4.320 0.001 0.000 0.216 218 A C 1.502 178.983 177.584 -0.172 0.000 1.190 218 A CA 1.261 53.207 52.037 -0.151 0.000 0.617 218 A CB -0.252 18.797 19.000 0.082 0.000 0.827 218 A HN 0.158 nan 8.150 nan 0.000 0.443 219 S N 0.603 116.254 115.700 -0.082 0.000 2.405 219 S HA 0.368 4.839 4.470 0.001 0.000 0.291 219 S C 0.377 174.911 174.600 -0.110 0.000 1.137 219 S CA -0.521 57.645 58.200 -0.057 0.000 1.061 219 S CB -0.257 62.935 63.200 -0.012 0.000 1.001 219 S HN 0.482 nan 8.310 nan 0.000 0.507 220 R N 2.714 123.138 120.500 -0.126 0.000 2.701 220 R HA 0.227 4.568 4.340 0.001 0.000 0.281 220 R C -0.583 175.648 176.300 -0.116 0.000 1.367 220 R CA -0.659 55.366 56.100 -0.123 0.000 1.510 220 R CB -0.688 29.515 30.300 -0.163 0.000 1.306 220 R HN 0.371 nan 8.270 nan 0.000 0.682 221 T N 1.666 116.104 114.554 -0.194 0.000 2.891 221 T HA -0.111 4.240 4.350 0.001 0.000 0.296 221 T C 0.200 174.682 174.700 -0.363 0.000 1.025 221 T CA 1.033 62.885 62.100 -0.414 0.000 1.149 221 T CB -0.206 68.263 68.868 -0.664 0.000 1.007 221 T HN 0.659 nan 8.240 nan 0.000 0.528 222 Y N -1.526 118.784 120.300 0.016 0.000 4.779 222 Y HA -0.267 4.283 4.550 0.001 0.000 0.284 222 Y C 0.851 176.757 175.900 0.011 0.000 0.973 222 Y CA 0.533 58.642 58.100 0.014 0.000 1.792 222 Y CB -1.504 36.963 38.460 0.011 0.000 1.120 222 Y HN 0.701 nan 8.280 nan 0.000 0.450 223 D N 1.189 121.652 120.400 0.105 0.000 2.389 223 D HA 0.463 5.104 4.640 0.001 0.000 0.247 223 D C 1.142 177.473 176.300 0.052 0.000 1.128 223 D CA 0.803 54.854 54.000 0.084 0.000 0.884 223 D CB 1.371 42.207 40.800 0.060 0.000 1.194 223 D HN 0.270 nan 8.370 nan 0.000 0.441 224 A N 3.331 126.152 122.820 0.001 0.000 2.131 224 A HA -0.176 4.144 4.320 0.001 0.000 0.220 224 A C 0.947 178.318 177.584 -0.356 0.000 1.158 224 A CA 1.349 53.279 52.037 -0.179 0.000 0.665 224 A CB -0.541 18.294 19.000 -0.276 0.000 0.795 224 A HN 0.782 nan 8.150 nan 0.000 0.460 225 H N -0.908 118.217 119.070 0.093 0.000 2.475 225 H HA 0.186 4.743 4.556 0.001 0.000 0.276 225 H C 0.522 175.955 175.328 0.176 0.000 1.126 225 H CA -0.377 55.755 56.048 0.140 0.000 1.023 225 H CB 0.138 30.012 29.762 0.185 0.000 1.669 225 H HN 0.586 nan 8.280 nan 0.000 0.573 226 R N 1.563 122.157 120.500 0.156 0.000 2.694 226 R HA 0.034 4.375 4.340 0.001 0.000 0.268 226 R C -0.562 175.843 176.300 0.174 0.000 1.061 226 R CA 0.302 56.475 56.100 0.122 0.000 1.133 226 R CB 0.546 30.876 30.300 0.050 0.000 1.020 226 R HN 0.246 nan 8.270 nan 0.000 0.475 227 D N 0.819 121.336 120.400 0.196 0.000 2.940 227 D HA 0.237 4.878 4.640 0.001 0.000 0.366 227 D C -0.013 176.361 176.300 0.122 0.000 1.446 227 D CA 0.057 54.157 54.000 0.166 0.000 0.780 227 D CB 0.326 41.239 40.800 0.189 0.000 1.206 227 D HN 0.935 nan 8.370 nan 0.000 0.454 228 G N 0.438 109.310 108.800 0.121 0.000 2.440 228 G HA2 0.201 4.162 3.960 0.001 0.000 0.684 228 G HA3 0.201 4.162 3.960 0.001 0.000 0.684 228 G C -0.620 174.356 174.900 0.126 0.000 1.309 228 G CA -0.693 44.471 45.100 0.108 0.000 0.931 228 G HN 0.366 nan 8.290 nan 0.000 0.612 229 F N -0.500 119.494 119.950 0.073 0.000 2.370 229 F HA 0.811 5.339 4.527 0.001 0.000 0.319 229 F C 0.236 176.061 175.800 0.041 0.000 1.129 229 F CA -1.497 56.530 58.000 0.045 0.000 1.109 229 F CB 1.427 40.468 39.000 0.068 0.000 1.262 229 F HN 0.408 nan 8.300 nan 0.000 0.534 230 V N 4.759 124.856 119.914 0.305 0.000 2.333 230 V HA 0.238 4.359 4.120 0.001 0.000 0.274 230 V C 0.337 176.641 176.094 0.350 0.000 1.028 230 V CA -0.794 61.619 62.300 0.188 0.000 0.851 230 V CB 0.907 32.818 31.823 0.147 0.000 1.000 230 V HN 0.846 nan 8.190 nan 0.000 0.456 231 I N 4.712 125.433 120.570 0.252 0.000 2.813 231 I HA 0.456 4.627 4.170 0.001 0.000 0.287 231 I C 0.545 176.788 176.117 0.209 0.000 1.196 231 I CA 0.655 62.133 61.300 0.296 0.000 1.421 231 I CB 0.827 38.938 38.000 0.186 0.000 1.365 231 I HN 0.795 nan 8.210 nan 0.000 0.591 232 A N 4.620 127.504 122.820 0.107 0.000 2.593 232 A HA 0.872 5.193 4.320 0.001 0.000 0.290 232 A C -0.687 176.869 177.584 -0.047 0.000 1.126 232 A CA -0.092 51.949 52.037 0.007 0.000 0.695 232 A CB 1.303 20.315 19.000 0.020 0.000 1.290 232 A HN 0.837 nan 8.150 nan 0.000 0.414 233 G N -1.718 107.008 108.800 -0.123 0.000 2.658 233 G HA2 0.932 4.893 3.960 0.001 0.000 0.292 233 G HA3 0.932 4.893 3.960 0.001 0.000 0.292 233 G C -0.116 174.645 174.900 -0.232 0.000 1.320 233 G CA -0.189 44.857 45.100 -0.091 0.000 0.933 233 G HN 2.273 nan 8.290 nan 0.000 0.476 234 G N -1.907 106.742 108.800 -0.252 0.000 2.350 234 G HA2 0.628 4.588 3.960 0.001 0.000 0.282 234 G HA3 0.628 4.588 3.960 0.001 0.000 0.282 234 G C -0.399 174.430 174.900 -0.118 0.000 1.314 234 G CA 0.231 45.024 45.100 -0.512 0.000 0.915 234 G HN 1.875 nan 8.290 nan 0.000 0.499 235 G N -1.879 106.860 108.800 -0.101 0.000 2.695 235 G HA2 1.020 4.981 3.960 0.001 0.000 0.290 235 G HA3 1.020 4.981 3.960 0.001 0.000 0.290 235 G C -0.389 174.490 174.900 -0.035 0.000 1.410 235 G CA 0.179 45.292 45.100 0.021 0.000 0.844 235 G HN 2.036 nan 8.290 nan 0.000 0.478 236 G N -1.213 107.567 108.800 -0.033 0.000 2.732 236 G HA2 0.653 4.614 3.960 0.001 0.000 0.296 236 G HA3 0.653 4.614 3.960 0.001 0.000 0.296 236 G C -1.675 173.186 174.900 -0.064 0.000 1.448 236 G CA -0.580 44.476 45.100 -0.074 0.000 0.911 236 G HN 0.841 nan 8.290 nan 0.000 0.528 237 M N 1.294 120.849 119.600 -0.075 0.000 2.365 237 M HA 0.661 5.142 4.480 0.001 0.000 0.287 237 M C -0.936 175.325 176.300 -0.064 0.000 1.154 237 M CA -0.646 54.615 55.300 -0.064 0.000 0.941 237 M CB 2.396 34.950 32.600 -0.076 0.000 1.704 237 M HN 1.098 nan 8.290 nan 0.000 0.479 238 V N 1.573 121.455 119.914 -0.054 0.000 2.914 238 V HA 0.893 5.013 4.120 0.001 0.000 0.314 238 V C -1.151 174.912 176.094 -0.052 0.000 1.084 238 V CA -0.924 61.335 62.300 -0.068 0.000 0.963 238 V CB 1.889 33.644 31.823 -0.113 0.000 1.025 238 V HN 0.590 nan 8.190 nan 0.000 0.432 239 V N 3.390 123.261 119.914 -0.072 0.000 2.334 239 V HA 0.329 4.450 4.120 0.001 0.000 0.267 239 V C 0.147 176.126 176.094 -0.192 0.000 1.040 239 V CA -0.375 61.805 62.300 -0.200 0.000 0.866 239 V CB 1.022 32.741 31.823 -0.174 0.000 1.019 239 V HN 0.722 nan 8.190 nan 0.000 0.468 240 V N 5.115 124.887 119.914 -0.237 0.000 2.408 240 V HA 0.390 4.510 4.120 0.001 0.000 0.267 240 V C 0.172 176.138 176.094 -0.213 0.000 1.047 240 V CA -0.170 62.020 62.300 -0.183 0.000 0.937 240 V CB 1.132 32.854 31.823 -0.169 0.000 0.999 240 V HN 0.944 nan 8.190 nan 0.000 0.472 241 E N 2.860 122.969 120.200 -0.152 0.000 2.317 241 E HA 0.339 4.690 4.350 0.001 0.000 0.270 241 E C -0.678 175.868 176.600 -0.091 0.000 0.885 241 E CA -0.753 55.558 56.400 -0.148 0.000 0.760 241 E CB 1.730 31.370 29.700 -0.099 0.000 1.227 241 E HN 0.698 nan 8.360 nan 0.000 0.434 242 E N 3.694 123.837 120.200 -0.095 0.000 2.384 242 E HA -0.031 4.320 4.350 0.001 0.000 0.266 242 E C 0.811 177.418 176.600 0.012 0.000 1.012 242 E CA -0.121 56.255 56.400 -0.040 0.000 0.901 242 E CB 1.113 30.789 29.700 -0.040 0.000 0.967 242 E HN 0.590 nan 8.360 nan 0.000 0.435 243 L N 5.540 126.765 121.223 0.004 0.000 1.978 243 L HA -0.268 4.072 4.340 0.001 0.000 0.218 243 L C 2.029 178.911 176.870 0.021 0.000 1.075 243 L CA 1.994 56.837 54.840 0.007 0.000 0.767 243 L CB -0.509 41.548 42.059 -0.004 0.000 0.890 243 L HN 0.593 nan 8.230 nan 0.000 0.434 244 E N -0.984 119.233 120.200 0.028 0.000 2.021 244 E HA -0.310 4.041 4.350 0.001 0.000 0.200 244 E C 2.211 178.831 176.600 0.034 0.000 1.015 244 E CA 1.716 58.131 56.400 0.024 0.000 0.824 244 E CB -0.968 28.747 29.700 0.027 0.000 0.762 244 E HN 0.650 nan 8.360 nan 0.000 0.454 245 H N 0.798 119.852 119.070 -0.027 0.000 2.321 245 H HA -0.185 4.372 4.556 0.001 0.000 0.295 245 H C 1.922 177.231 175.328 -0.031 0.000 1.102 245 H CA 2.227 58.258 56.048 -0.028 0.000 1.266 245 H CB -0.060 29.681 29.762 -0.035 0.000 1.363 245 H HN 0.154 nan 8.280 nan 0.000 0.492 246 A N 1.168 124.069 122.820 0.135 0.000 1.865 246 A HA -0.148 4.173 4.320 0.001 0.000 0.217 246 A C 3.026 180.603 177.584 -0.012 0.000 1.191 246 A CA 1.725 53.801 52.037 0.064 0.000 0.623 246 A CB -1.016 18.003 19.000 0.032 0.000 0.826 246 A HN 0.426 nan 8.150 nan 0.000 0.444 247 L N -0.800 120.411 121.223 -0.020 0.000 1.994 247 L HA -0.197 4.144 4.340 0.001 0.000 0.208 247 L C 3.111 179.951 176.870 -0.051 0.000 1.071 247 L CA 1.160 55.978 54.840 -0.036 0.000 0.745 247 L CB -0.770 41.272 42.059 -0.029 0.000 0.892 247 L HN 0.433 nan 8.230 nan 0.000 0.431 248 A N 1.076 123.856 122.820 -0.066 0.000 1.997 248 A HA -0.241 4.080 4.320 0.001 0.000 0.221 248 A C 2.198 179.719 177.584 -0.105 0.000 1.172 248 A CA 2.156 54.140 52.037 -0.088 0.000 0.645 248 A CB -0.691 18.242 19.000 -0.112 0.000 0.813 248 A HN 0.622 nan 8.150 nan 0.000 0.454 249 R N -1.117 119.305 120.500 -0.129 0.000 2.426 249 R HA 0.378 4.719 4.340 0.001 0.000 0.263 249 R C 0.925 177.192 176.300 -0.054 0.000 0.961 249 R CA 0.563 56.598 56.100 -0.108 0.000 1.086 249 R CB -0.838 29.372 30.300 -0.150 0.000 1.186 249 R HN 0.687 nan 8.270 nan 0.000 0.537 250 G N 0.684 109.457 108.800 -0.045 0.000 2.321 250 G HA2 -0.366 3.595 3.960 0.001 0.000 0.287 250 G HA3 -0.366 3.595 3.960 0.001 0.000 0.287 250 G C 0.376 175.268 174.900 -0.013 0.000 1.018 250 G CA 0.327 45.411 45.100 -0.027 0.000 0.855 250 G HN 0.744 nan 8.290 nan 0.000 0.507 251 A N -0.155 122.657 122.820 -0.013 0.000 2.386 251 A HA 0.534 4.855 4.320 0.001 0.000 0.246 251 A C 0.651 178.238 177.584 0.004 0.000 1.089 251 A CA 0.145 52.186 52.037 0.008 0.000 0.790 251 A CB 0.250 19.257 19.000 0.012 0.000 1.042 251 A HN 1.008 nan 8.150 nan 0.000 0.497 252 H N 1.534 120.555 119.070 -0.083 0.000 2.594 252 H HA 0.441 4.998 4.556 0.002 0.000 0.304 252 H C -1.102 174.118 175.328 -0.179 0.000 1.068 252 H CA -0.308 55.649 56.048 -0.152 0.000 1.308 252 H CB 0.327 29.961 29.762 -0.213 0.000 1.409 252 H HN 0.463 nan 8.280 nan 0.000 0.460 253 I N 6.624 126.818 120.570 -0.627 0.000 2.315 253 I HA -0.017 4.154 4.170 0.001 0.000 0.291 253 I C 0.281 176.046 176.117 -0.586 0.000 1.006 253 I CA -0.558 60.478 61.300 -0.441 0.000 1.265 253 I CB 0.959 38.835 38.000 -0.206 0.000 1.387 253 I HN 0.651 nan 8.210 nan 0.000 0.475 254 Y N 5.220 125.328 120.300 -0.319 0.000 2.153 254 Y HA 0.169 4.720 4.550 0.001 0.000 0.289 254 Y C 1.272 177.108 175.900 -0.106 0.000 1.127 254 Y CA 1.170 59.174 58.100 -0.160 0.000 1.131 254 Y CB 0.097 38.548 38.460 -0.015 0.000 0.995 254 Y HN 0.670 nan 8.280 nan 0.000 0.505 255 A N -0.873 122.005 122.820 0.096 0.000 2.566 255 A HA 0.423 4.744 4.320 0.001 0.000 0.290 255 A C -1.476 176.117 177.584 0.015 0.000 1.071 255 A CA -0.805 51.254 52.037 0.037 0.000 0.658 255 A CB 0.733 19.764 19.000 0.052 0.000 1.285 255 A HN 0.096 nan 8.150 nan 0.000 0.427 256 E N 0.190 120.392 120.200 0.003 0.000 2.204 256 E HA 0.614 4.964 4.350 0.001 0.000 0.276 256 E C -1.296 175.305 176.600 0.001 0.000 0.974 256 E CA -0.627 55.771 56.400 -0.003 0.000 0.815 256 E CB 0.956 30.653 29.700 -0.006 0.000 1.119 256 E HN 0.449 nan 8.360 nan 0.000 0.393 257 I N 5.435 126.002 120.570 -0.005 0.000 2.269 257 I HA 0.033 4.204 4.170 0.001 0.000 0.293 257 I C 1.005 177.133 176.117 0.019 0.000 1.106 257 I CA -0.258 61.042 61.300 0.001 0.000 1.248 257 I CB 0.986 38.975 38.000 -0.019 0.000 1.444 257 I HN 0.489 nan 8.210 nan 0.000 0.497 258 V N 2.540 122.470 119.914 0.027 0.000 3.649 258 V HA 0.484 4.605 4.120 0.001 0.000 0.275 258 V C 0.768 176.893 176.094 0.051 0.000 1.281 258 V CA 0.279 62.598 62.300 0.031 0.000 1.143 258 V CB -0.576 31.259 31.823 0.021 0.000 0.892 258 V HN 0.695 nan 8.190 nan 0.000 0.441 259 G N -0.495 108.349 108.800 0.074 0.000 2.766 259 G HA2 0.521 4.482 3.960 0.001 0.000 0.297 259 G HA3 0.521 4.482 3.960 0.001 0.000 0.297 259 G C -2.271 172.732 174.900 0.171 0.000 1.431 259 G CA -0.531 44.631 45.100 0.103 0.000 1.042 259 G HN 0.336 nan 8.290 nan 0.000 0.542 260 Y N 1.451 121.764 120.300 0.022 0.000 2.332 260 Y HA 0.683 5.234 4.550 0.002 0.000 0.325 260 Y C -0.141 175.778 175.900 0.032 0.000 1.054 260 Y CA -1.226 56.884 58.100 0.018 0.000 1.119 260 Y CB 1.724 40.196 38.460 0.019 0.000 1.168 260 Y HN 0.835 nan 8.280 nan 0.000 0.439 261 G N 3.159 111.834 108.800 -0.207 0.000 2.415 261 G HA2 0.725 4.686 3.960 0.001 0.000 0.327 261 G HA3 0.725 4.686 3.960 0.001 0.000 0.327 261 G C -1.607 173.063 174.900 -0.384 0.000 1.182 261 G CA -0.624 44.297 45.100 -0.300 0.000 0.924 261 G HN 1.129 nan 8.290 nan 0.000 0.470 262 A N 1.751 124.366 122.820 -0.343 0.000 2.499 262 A HA 0.806 5.127 4.320 0.001 0.000 0.280 262 A C 0.098 177.668 177.584 -0.022 0.000 1.135 262 A CA -0.117 51.869 52.037 -0.086 0.000 0.744 262 A CB 1.027 19.968 19.000 -0.098 0.000 1.213 262 A HN 1.399 nan 8.150 nan 0.000 0.434 263 T N -1.407 113.179 114.554 0.052 0.000 2.773 263 T HA 0.869 5.219 4.350 0.001 0.000 0.278 263 T C -0.117 174.611 174.700 0.048 0.000 1.011 263 T CA -0.581 61.533 62.100 0.023 0.000 1.014 263 T CB 1.805 70.674 68.868 0.002 0.000 1.293 263 T HN 1.149 nan 8.240 nan 0.000 0.554 264 S N -1.117 114.593 115.700 0.018 0.000 2.541 264 S HA 0.461 4.932 4.470 0.001 0.000 0.280 264 S C -0.293 174.307 174.600 0.001 0.000 1.112 264 S CA -0.608 57.604 58.200 0.019 0.000 0.925 264 S CB 1.693 64.898 63.200 0.008 0.000 1.067 264 S HN 0.714 nan 8.310 nan 0.000 0.479 265 D N 2.539 122.940 120.400 0.002 0.000 2.120 265 D HA 0.173 4.814 4.640 0.001 0.000 0.202 265 D C 1.492 177.787 176.300 -0.009 0.000 0.972 265 D CA 1.525 55.516 54.000 -0.014 0.000 0.837 265 D CB -0.462 40.328 40.800 -0.016 0.000 0.989 265 D HN 1.022 nan 8.370 nan 0.000 0.469 266 G N 0.070 108.871 108.800 0.001 0.000 2.305 266 G HA2 -0.137 3.824 3.960 0.001 0.000 0.287 266 G HA3 -0.137 3.824 3.960 0.001 0.000 0.287 266 G C 0.664 175.562 174.900 -0.003 0.000 1.036 266 G CA 0.947 46.047 45.100 -0.000 0.000 0.887 266 G HN 0.608 nan 8.290 nan 0.000 0.505 267 A N -1.097 121.722 122.820 -0.001 0.000 1.857 267 A HA 0.665 4.986 4.320 0.001 0.000 0.192 267 A C 0.479 178.062 177.584 -0.002 0.000 2.203 267 A CA 0.869 52.903 52.037 -0.004 0.000 1.377 267 A CB 0.646 19.640 19.000 -0.009 0.000 0.976 267 A HN 0.301 nan 8.150 nan 0.000 0.594 268 D N -0.172 120.228 120.400 0.000 0.000 2.419 268 D HA 0.528 5.169 4.640 0.001 0.000 0.234 268 D C -0.615 175.687 176.300 0.003 0.000 1.014 268 D CA -0.305 53.693 54.000 -0.003 0.000 0.919 268 D CB 1.327 42.121 40.800 -0.009 0.000 1.366 268 D HN 0.196 nan 8.370 nan 0.000 0.490 269 M N 0.519 120.109 119.600 -0.016 0.000 2.368 269 M HA 0.102 4.583 4.480 0.001 0.000 0.311 269 M C 1.405 177.640 176.300 -0.108 0.000 1.168 269 M CA -0.539 54.745 55.300 -0.027 0.000 1.044 269 M CB 1.537 34.110 32.600 -0.045 0.000 1.506 269 M HN 0.463 nan 8.290 nan 0.000 0.475 270 V N -1.902 117.862 119.914 -0.250 0.000 1.760 270 V HA -0.281 3.840 4.120 0.001 0.000 0.061 270 V C -0.123 175.895 176.094 -0.127 0.000 0.458 270 V CA 1.511 63.484 62.300 -0.545 0.000 1.448 270 V CB -2.739 28.693 31.823 -0.651 0.000 1.714 270 V HN 1.139 nan 8.190 nan 0.000 0.815 271 A N 0.276 123.091 122.820 -0.008 0.000 2.402 271 A HA 0.873 5.194 4.320 0.001 0.000 0.291 271 A C -2.401 175.211 177.584 0.047 0.000 1.051 271 A CA -1.037 51.025 52.037 0.041 0.000 0.716 271 A CB 1.612 20.618 19.000 0.011 0.000 1.223 271 A HN 0.475 nan 8.150 nan 0.000 0.425 272 P HA 0.195 nan 4.420 nan 0.000 0.278 272 P C 0.717 177.997 177.300 -0.033 0.000 1.238 272 P CA -0.080 63.012 63.100 -0.013 0.000 0.794 272 P CB 1.573 33.242 31.700 -0.052 0.000 0.955 273 S N 0.913 116.578 115.700 -0.059 0.000 2.503 273 S HA 0.197 4.668 4.470 0.001 0.000 0.217 273 S C 1.615 176.178 174.600 -0.062 0.000 0.999 273 S CA 0.752 58.923 58.200 -0.047 0.000 0.914 273 S CB -0.911 62.265 63.200 -0.041 0.000 0.782 273 S HN 0.737 nan 8.310 nan 0.000 0.520 274 G N 1.850 110.585 108.800 -0.109 0.000 2.458 274 G HA2 -0.406 3.555 3.960 0.001 0.000 0.237 274 G HA3 -0.406 3.555 3.960 0.001 0.000 0.237 274 G C 0.857 175.699 174.900 -0.097 0.000 1.113 274 G CA 0.561 45.596 45.100 -0.108 0.000 0.655 274 G HN 0.535 nan 8.290 nan 0.000 0.513 275 E N 1.202 121.359 120.200 -0.073 0.000 2.152 275 E HA 0.018 4.369 4.350 0.001 0.000 0.192 275 E C 2.626 179.185 176.600 -0.067 0.000 0.983 275 E CA 1.414 57.780 56.400 -0.057 0.000 0.818 275 E CB -0.643 29.032 29.700 -0.042 0.000 0.758 275 E HN 0.573 nan 8.360 nan 0.000 0.467 276 G N 0.858 109.605 108.800 -0.088 0.000 2.422 276 G HA2 -0.241 3.720 3.960 0.001 0.000 0.218 276 G HA3 -0.241 3.720 3.960 0.001 0.000 0.218 276 G C 1.623 176.472 174.900 -0.086 0.000 1.146 276 G CA 0.892 45.944 45.100 -0.081 0.000 0.769 276 G HN 0.378 nan 8.290 nan 0.000 0.547 277 A N -0.004 122.715 122.820 -0.169 0.000 1.929 277 A HA 0.182 4.503 4.320 0.001 0.000 0.216 277 A C 2.581 180.168 177.584 0.005 0.000 1.176 277 A CA 1.521 53.491 52.037 -0.112 0.000 0.628 277 A CB -0.512 18.287 19.000 -0.335 0.000 0.816 277 A HN 0.220 nan 8.150 nan 0.000 0.444 278 V N 0.211 120.107 119.914 -0.030 0.000 2.233 278 V HA -0.303 3.818 4.120 0.001 0.000 0.247 278 V C 2.665 178.740 176.094 -0.031 0.000 1.050 278 V CA 2.386 64.671 62.300 -0.025 0.000 1.010 278 V CB -0.766 31.035 31.823 -0.037 0.000 0.637 278 V HN 0.543 nan 8.190 nan 0.000 0.444 279 R N -1.147 119.332 120.500 -0.035 0.000 2.105 279 R HA -0.223 4.118 4.340 0.001 0.000 0.239 279 R C 2.379 178.664 176.300 -0.026 0.000 1.135 279 R CA 1.779 57.856 56.100 -0.037 0.000 0.967 279 R CB -0.915 29.362 30.300 -0.039 0.000 0.861 279 R HN 0.585 nan 8.270 nan 0.000 0.442 280 C N 0.493 119.794 119.300 0.002 0.000 2.446 280 C HA -0.036 4.425 4.460 0.001 0.000 0.277 280 C C 2.591 177.598 174.990 0.030 0.000 1.275 280 C CA 0.726 59.760 59.018 0.027 0.000 1.727 280 C CB -0.626 27.178 27.740 0.107 0.000 2.010 280 C HN 0.448 nan 8.230 nan 0.000 0.486 281 M N -0.067 119.561 119.600 0.047 0.000 2.098 281 M HA -0.110 4.371 4.480 0.001 0.000 0.262 281 M C 2.254 178.544 176.300 -0.016 0.000 1.072 281 M CA 1.781 57.106 55.300 0.041 0.000 1.133 281 M CB -0.473 32.166 32.600 0.066 0.000 1.344 281 M HN 0.204 nan 8.290 nan 0.000 0.414 282 K N 0.298 120.663 120.400 -0.058 0.000 2.113 282 K HA -0.211 4.110 4.320 0.001 0.000 0.208 282 K C 1.903 178.491 176.600 -0.019 0.000 1.047 282 K CA 1.798 58.043 56.287 -0.070 0.000 0.928 282 K CB -0.253 32.200 32.500 -0.077 0.000 0.716 282 K HN 0.281 nan 8.250 nan 0.000 0.446 283 M N -0.181 119.405 119.600 -0.024 0.000 2.086 283 M HA -0.157 4.324 4.480 0.001 0.000 0.261 283 M C 1.942 178.250 176.300 0.014 0.000 1.067 283 M CA 2.079 57.364 55.300 -0.025 0.000 1.116 283 M CB -0.081 32.480 32.600 -0.066 0.000 1.348 283 M HN 0.118 nan 8.290 nan 0.000 0.407 284 A N 0.031 122.859 122.820 0.012 0.000 2.067 284 A HA -0.071 4.250 4.320 0.001 0.000 0.219 284 A C 2.015 179.635 177.584 0.060 0.000 1.158 284 A CA 1.573 53.636 52.037 0.043 0.000 0.661 284 A CB -0.685 18.348 19.000 0.054 0.000 0.801 284 A HN 0.682 nan 8.150 nan 0.000 0.452 285 M N -1.219 118.410 119.600 0.049 0.000 2.388 285 M HA 0.011 4.492 4.480 0.001 0.000 0.265 285 M C 0.950 177.276 176.300 0.044 0.000 1.088 285 M CA 0.262 55.585 55.300 0.039 0.000 1.134 285 M CB -0.162 32.437 32.600 -0.003 0.000 1.384 285 M HN 0.513 nan 8.290 nan 0.000 0.447 286 H N 0.661 119.718 119.070 -0.022 0.000 3.140 286 H HA -0.031 4.526 4.556 0.001 0.000 0.316 286 H C 0.984 176.308 175.328 -0.006 0.000 0.986 286 H CA 1.684 57.720 56.048 -0.020 0.000 1.397 286 H CB 0.419 30.166 29.762 -0.024 0.000 1.377 286 H HN 0.580 nan 8.280 nan 0.000 0.585 287 G N 3.858 112.317 108.800 -0.568 0.000 2.179 287 G HA2 -0.273 3.688 3.960 0.001 0.000 0.260 287 G HA3 -0.273 3.688 3.960 0.001 0.000 0.260 287 G C 0.104 174.913 174.900 -0.152 0.000 0.977 287 G CA 0.275 45.148 45.100 -0.378 0.000 0.641 287 G HN 0.619 nan 8.290 nan 0.000 0.533 288 V N 2.937 122.794 119.914 -0.095 0.000 2.320 288 V HA 0.297 4.418 4.120 0.001 0.000 0.265 288 V C 1.100 177.177 176.094 -0.029 0.000 1.048 288 V CA 0.035 62.313 62.300 -0.036 0.000 0.865 288 V CB 1.257 33.080 31.823 0.001 0.000 1.043 288 V HN 0.435 nan 8.190 nan 0.000 0.474 289 D N 2.478 122.861 120.400 -0.028 0.000 2.378 289 D HA -0.051 4.590 4.640 0.001 0.000 0.227 289 D C 0.809 177.109 176.300 -0.000 0.000 1.012 289 D CA 0.298 54.287 54.000 -0.019 0.000 0.905 289 D CB -0.063 40.724 40.800 -0.021 0.000 0.895 289 D HN 0.601 nan 8.370 nan 0.000 0.532 290 T N -1.873 112.688 114.554 0.011 0.000 2.932 290 T HA 0.574 4.924 4.350 0.001 0.000 0.289 290 T C -2.778 171.947 174.700 0.043 0.000 1.039 290 T CA -1.823 60.291 62.100 0.023 0.000 1.024 290 T CB 2.214 71.095 68.868 0.021 0.000 1.090 290 T HN -0.200 nan 8.240 nan 0.000 0.496 291 P HA 0.356 nan 4.420 nan 0.000 0.277 291 P C -0.403 176.943 177.300 0.078 0.000 1.240 291 P CA -0.721 62.426 63.100 0.078 0.000 0.798 291 P CB 0.506 32.244 31.700 0.063 0.000 0.979 292 I N 3.054 123.692 120.570 0.113 0.000 2.421 292 I HA 0.001 4.172 4.170 0.001 0.000 0.291 292 I C 1.168 177.281 176.117 -0.008 0.000 1.089 292 I CA 0.339 61.677 61.300 0.063 0.000 1.354 292 I CB -0.070 37.983 38.000 0.088 0.000 1.413 292 I HN 0.324 nan 8.210 nan 0.000 0.513 293 D N 5.065 125.478 120.400 0.021 0.000 2.162 293 D HA -0.116 4.525 4.640 0.001 0.000 0.203 293 D C 0.192 176.531 176.300 0.066 0.000 0.967 293 D CA 1.575 55.593 54.000 0.031 0.000 0.840 293 D CB 0.297 41.125 40.800 0.047 0.000 0.972 293 D HN 0.544 nan 8.370 nan 0.000 0.482 294 Y N 0.095 120.346 120.300 -0.082 0.000 2.504 294 Y HA 0.481 5.032 4.550 0.002 0.000 0.344 294 Y C -1.882 173.961 175.900 -0.095 0.000 1.023 294 Y CA -1.114 56.928 58.100 -0.097 0.000 1.020 294 Y CB 1.519 39.922 38.460 -0.094 0.000 1.282 294 Y HN -0.244 nan 8.280 nan 0.000 0.454 295 L N 7.020 127.623 121.223 -1.034 0.000 2.342 295 L HA 0.449 4.790 4.340 0.001 0.000 0.276 295 L C -0.996 175.262 176.870 -1.021 0.000 0.997 295 L CA -0.492 53.868 54.840 -0.800 0.000 0.838 295 L CB 0.830 42.611 42.059 -0.463 0.000 1.224 295 L HN 0.782 nan 8.230 nan 0.000 0.416 296 N N 3.614 121.878 118.700 -0.726 0.000 2.439 296 N HA 0.100 4.840 4.740 0.001 0.000 0.243 296 N C -0.276 175.136 175.510 -0.163 0.000 1.088 296 N CA -0.222 52.637 53.050 -0.319 0.000 0.940 296 N CB 0.954 39.433 38.487 -0.013 0.000 1.180 296 N HN 0.687 nan 8.380 nan 0.000 0.505 297 S N 2.664 118.307 115.700 -0.095 0.000 2.600 297 S HA -0.004 4.467 4.470 0.001 0.000 0.265 297 S C 1.244 175.830 174.600 -0.024 0.000 1.325 297 S CA -0.231 57.964 58.200 -0.008 0.000 1.002 297 S CB 1.189 64.466 63.200 0.128 0.000 0.921 297 S HN 0.700 nan 8.310 nan 0.000 0.554 298 H N 2.006 120.983 119.070 -0.155 0.000 2.462 298 H HA 0.168 4.724 4.556 0.001 0.000 0.292 298 H C 1.595 176.813 175.328 -0.184 0.000 1.049 298 H CA 0.873 56.772 56.048 -0.248 0.000 1.334 298 H CB -1.023 28.531 29.762 -0.346 0.000 1.404 298 H HN 1.024 nan 8.280 nan 0.000 0.544 299 G N 1.150 109.894 108.800 -0.093 0.000 2.500 299 G HA2 -0.304 3.657 3.960 0.001 0.000 0.309 299 G HA3 -0.304 3.657 3.960 0.001 0.000 0.309 299 G C 1.129 175.817 174.900 -0.353 0.000 0.236 299 G CA 0.978 45.941 45.100 -0.228 0.000 1.128 299 G HN 0.701 nan 8.290 nan 0.000 0.495 300 T N -1.215 113.152 114.554 -0.313 0.000 3.088 300 T HA 0.276 4.627 4.350 0.001 0.000 0.259 300 T C 1.490 176.155 174.700 -0.058 0.000 1.122 300 T CA 1.086 63.018 62.100 -0.280 0.000 1.095 300 T CB 0.205 68.945 68.868 -0.213 0.000 0.930 300 T HN 1.839 nan 8.240 nan 0.000 0.508 301 S N 0.663 116.307 115.700 -0.093 0.000 3.533 301 S HA -0.145 4.326 4.470 0.001 0.000 0.287 301 S C 0.215 174.853 174.600 0.064 0.000 1.241 301 S CA 0.718 58.891 58.200 -0.046 0.000 0.858 301 S CB -2.257 60.931 63.200 -0.021 0.000 1.033 301 S HN 1.322 nan 8.310 nan 0.000 0.619 302 T N -1.063 113.550 114.554 0.099 0.000 2.859 302 T HA 0.698 5.049 4.350 0.001 0.000 0.281 302 T C -1.250 173.521 174.700 0.117 0.000 1.005 302 T CA -1.479 60.712 62.100 0.152 0.000 1.025 302 T CB 1.687 70.697 68.868 0.237 0.000 0.977 302 T HN -0.052 nan 8.240 nan 0.000 0.458 303 P HA -0.183 nan 4.420 nan 0.000 0.216 303 P C 1.673 179.030 177.300 0.095 0.000 1.167 303 P CA 0.876 64.030 63.100 0.091 0.000 0.914 303 P CB -0.055 31.694 31.700 0.081 0.000 0.793 304 V N -0.515 119.461 119.914 0.103 0.000 2.255 304 V HA -0.112 4.009 4.120 0.001 0.000 0.243 304 V C 2.623 178.787 176.094 0.117 0.000 1.038 304 V CA 2.438 64.797 62.300 0.098 0.000 1.008 304 V CB -1.952 29.925 31.823 0.090 0.000 0.645 304 V HN 0.181 nan 8.190 nan 0.000 0.449 305 G N 0.092 108.981 108.800 0.148 0.000 2.599 305 G HA2 -0.374 3.587 3.960 0.001 0.000 0.219 305 G HA3 -0.374 3.587 3.960 0.001 0.000 0.219 305 G C 1.180 176.184 174.900 0.175 0.000 1.193 305 G CA 1.551 46.756 45.100 0.176 0.000 0.778 305 G HN 0.506 nan 8.290 nan 0.000 0.589 306 D N 0.002 120.494 120.400 0.154 0.000 2.160 306 D HA -0.178 4.463 4.640 0.001 0.000 0.189 306 D C 2.894 179.353 176.300 0.264 0.000 1.003 306 D CA 2.277 56.393 54.000 0.193 0.000 0.846 306 D CB -0.768 40.106 40.800 0.124 0.000 0.949 306 D HN 0.386 nan 8.370 nan 0.000 0.446 307 V N -1.580 118.445 119.914 0.186 0.000 2.548 307 V HA -0.066 4.055 4.120 0.001 0.000 0.249 307 V C 2.125 178.281 176.094 0.104 0.000 1.055 307 V CA 1.076 63.458 62.300 0.137 0.000 1.065 307 V CB -0.392 31.488 31.823 0.096 0.000 0.681 307 V HN -0.042 nan 8.190 nan 0.000 0.462 308 K N 0.721 121.178 120.400 0.096 0.000 2.032 308 K HA -0.225 4.096 4.320 0.001 0.000 0.209 308 K C 2.289 178.924 176.600 0.058 0.000 1.048 308 K CA 2.278 58.599 56.287 0.057 0.000 0.927 308 K CB -0.372 32.152 32.500 0.041 0.000 0.712 308 K HN 0.756 nan 8.250 nan 0.000 0.441 309 E N 0.507 120.775 120.200 0.114 0.000 2.150 309 E HA -0.112 4.239 4.350 0.001 0.000 0.193 309 E C 2.191 178.883 176.600 0.154 0.000 0.985 309 E CA 0.402 56.899 56.400 0.163 0.000 0.814 309 E CB 0.079 29.977 29.700 0.329 0.000 0.752 309 E HN 0.198 nan 8.360 nan 0.000 0.466 310 L N 0.330 121.637 121.223 0.140 0.000 2.046 310 L HA -0.169 4.172 4.340 0.001 0.000 0.208 310 L C 2.621 179.524 176.870 0.055 0.000 1.077 310 L CA 1.163 56.047 54.840 0.073 0.000 0.747 310 L CB -0.420 41.659 42.059 0.032 0.000 0.896 310 L HN 0.210 nan 8.230 nan 0.000 0.432 311 A N -0.294 122.559 122.820 0.054 0.000 1.930 311 A HA -0.122 4.199 4.320 0.001 0.000 0.217 311 A C 2.467 180.078 177.584 0.044 0.000 1.175 311 A CA 1.507 53.568 52.037 0.039 0.000 0.627 311 A CB -0.552 18.465 19.000 0.028 0.000 0.815 311 A HN 0.419 nan 8.150 nan 0.000 0.443 312 A N -0.210 122.640 122.820 0.050 0.000 1.969 312 A HA -0.021 4.299 4.320 0.001 0.000 0.218 312 A C 2.082 179.722 177.584 0.093 0.000 1.169 312 A CA 1.404 53.468 52.037 0.046 0.000 0.635 312 A CB -0.503 18.515 19.000 0.030 0.000 0.810 312 A HN 0.492 nan 8.150 nan 0.000 0.445 313 I N -1.375 119.281 120.570 0.144 0.000 2.193 313 I HA -0.198 3.973 4.170 0.001 0.000 0.240 313 I C 2.641 178.914 176.117 0.260 0.000 1.084 313 I CA 1.477 62.931 61.300 0.257 0.000 1.365 313 I CB -0.245 37.861 38.000 0.178 0.000 1.064 313 I HN 0.267 nan 8.210 nan 0.000 0.410 314 R N 0.737 121.318 120.500 0.135 0.000 2.139 314 R HA -0.266 4.075 4.340 0.001 0.000 0.243 314 R C 2.146 178.498 176.300 0.086 0.000 1.145 314 R CA 1.789 57.950 56.100 0.101 0.000 0.976 314 R CB -0.104 30.225 30.300 0.049 0.000 0.866 314 R HN 0.262 nan 8.270 nan 0.000 0.449 315 E N -0.641 119.594 120.200 0.059 0.000 2.072 315 E HA -0.097 4.254 4.350 0.001 0.000 0.190 315 E C 1.692 178.272 176.600 -0.034 0.000 0.982 315 E CA 1.380 57.787 56.400 0.012 0.000 0.803 315 E CB -0.022 29.677 29.700 -0.000 0.000 0.755 315 E HN 0.150 nan 8.360 nan 0.000 0.453 316 V N -0.176 119.697 119.914 -0.069 0.000 2.379 316 V HA -0.141 3.980 4.120 0.001 0.000 0.245 316 V C 1.577 177.385 176.094 -0.477 0.000 1.044 316 V CA 1.697 63.804 62.300 -0.321 0.000 1.036 316 V CB -0.437 31.082 31.823 -0.507 0.000 0.664 316 V HN 0.273 nan 8.190 nan 0.000 0.453 317 F N -0.388 119.560 119.950 -0.003 0.000 2.721 317 F HA 0.527 5.055 4.527 0.002 0.000 0.301 317 F C 1.732 177.528 175.800 -0.006 0.000 1.096 317 F CA 0.556 58.553 58.000 -0.005 0.000 1.308 317 F CB -0.295 38.699 39.000 -0.010 0.000 1.086 317 F HN 0.254 nan 8.300 nan 0.000 0.587 318 G N 0.913 109.789 108.800 0.126 0.000 2.556 318 G HA2 -0.334 3.627 3.960 0.001 0.000 0.283 318 G HA3 -0.334 3.627 3.960 0.001 0.000 0.283 318 G C 0.582 175.531 174.900 0.082 0.000 1.177 318 G CA 0.534 45.679 45.100 0.076 0.000 0.978 318 G HN 0.237 nan 8.290 nan 0.000 0.554 319 D N 1.208 121.644 120.400 0.060 0.000 2.339 319 D HA 0.119 4.760 4.640 0.001 0.000 0.217 319 D C 1.192 177.519 176.300 0.045 0.000 1.050 319 D CA 0.526 54.551 54.000 0.042 0.000 0.856 319 D CB 0.240 41.056 40.800 0.027 0.000 0.922 319 D HN 0.383 nan 8.370 nan 0.000 0.518 320 K N 1.030 121.476 120.400 0.077 0.000 2.805 320 K HA 0.131 4.452 4.320 0.001 0.000 0.227 320 K C -0.020 176.631 176.600 0.085 0.000 1.207 320 K CA -0.230 56.101 56.287 0.073 0.000 1.153 320 K CB 0.930 33.482 32.500 0.087 0.000 1.688 320 K HN -0.127 nan 8.250 nan 0.000 0.467 321 S N 1.654 117.364 115.700 0.017 0.000 2.565 321 S HA 0.309 4.780 4.470 0.001 0.000 0.276 321 S C -1.738 172.721 174.600 -0.236 0.000 1.326 321 S CA -1.191 56.939 58.200 -0.117 0.000 1.045 321 S CB 0.454 63.597 63.200 -0.094 0.000 0.918 321 S HN 0.176 nan 8.310 nan 0.000 0.505 322 P HA 0.322 nan 4.420 nan 0.000 0.275 322 P C -0.679 176.481 177.300 -0.233 0.000 1.266 322 P CA -0.598 62.292 63.100 -0.351 0.000 0.793 322 P CB 0.286 31.673 31.700 -0.523 0.000 1.074 323 A N 0.888 123.639 122.820 -0.114 0.000 2.440 323 A HA 0.450 4.770 4.320 0.001 0.000 0.251 323 A C 0.248 177.795 177.584 -0.063 0.000 1.089 323 A CA -0.110 51.913 52.037 -0.023 0.000 0.779 323 A CB -0.777 18.277 19.000 0.091 0.000 1.022 323 A HN 0.442 nan 8.150 nan 0.000 0.492 324 I N 1.536 122.075 120.570 -0.051 0.000 2.689 324 I HA 0.594 4.765 4.170 0.001 0.000 0.299 324 I C 0.103 176.269 176.117 0.082 0.000 1.059 324 I CA -0.278 60.967 61.300 -0.092 0.000 1.055 324 I CB 2.520 40.436 38.000 -0.140 0.000 1.243 324 I HN 0.755 nan 8.210 nan 0.000 0.425 325 S N 3.638 119.420 115.700 0.136 0.000 2.543 325 S HA 0.787 5.258 4.470 0.001 0.000 0.273 325 S C -1.199 173.515 174.600 0.190 0.000 1.152 325 S CA -0.726 57.613 58.200 0.231 0.000 0.910 325 S CB 1.801 65.179 63.200 0.297 0.000 1.105 325 S HN 0.825 nan 8.310 nan 0.000 0.465 326 A N 2.756 125.672 122.820 0.160 0.000 2.412 326 A HA 0.585 4.906 4.320 0.001 0.000 0.334 326 A C 1.155 178.736 177.584 -0.006 0.000 1.419 326 A CA -0.192 51.862 52.037 0.029 0.000 0.930 326 A CB -0.269 18.646 19.000 -0.141 0.000 1.149 326 A HN 1.435 nan 8.150 nan 0.000 0.515 327 T N -0.350 114.216 114.554 0.020 0.000 3.155 327 T HA -0.056 4.295 4.350 0.001 0.000 0.264 327 T C 1.298 175.966 174.700 -0.053 0.000 1.160 327 T CA 1.105 63.193 62.100 -0.021 0.000 1.075 327 T CB -0.258 68.601 68.868 -0.015 0.000 0.921 327 T HN 0.613 nan 8.240 nan 0.000 0.533 328 K N 0.842 121.196 120.400 -0.077 0.000 2.288 328 K HA 0.227 4.548 4.320 0.001 0.000 0.201 328 K C 2.558 179.113 176.600 -0.075 0.000 1.048 328 K CA 0.775 57.003 56.287 -0.098 0.000 0.956 328 K CB -0.264 32.117 32.500 -0.200 0.000 0.746 328 K HN 0.468 nan 8.250 nan 0.000 0.461 329 A N 0.682 123.450 122.820 -0.085 0.000 2.067 329 A HA -0.109 4.212 4.320 0.001 0.000 0.219 329 A C 1.922 179.476 177.584 -0.050 0.000 1.158 329 A CA 1.238 53.232 52.037 -0.072 0.000 0.661 329 A CB -0.198 18.758 19.000 -0.074 0.000 0.801 329 A HN 0.194 nan 8.150 nan 0.000 0.452 330 M N -1.521 118.046 119.600 -0.056 0.000 2.556 330 M HA -0.037 4.443 4.480 0.001 0.000 0.259 330 M C 2.453 178.725 176.300 -0.048 0.000 1.175 330 M CA 1.691 56.956 55.300 -0.058 0.000 1.202 330 M CB 0.014 32.558 32.600 -0.094 0.000 1.298 330 M HN 0.578 nan 8.290 nan 0.000 0.492 331 T N -2.032 112.490 114.554 -0.053 0.000 3.035 331 T HA 0.379 4.730 4.350 0.001 0.000 0.259 331 T C 1.020 175.731 174.700 0.019 0.000 1.078 331 T CA 0.637 62.725 62.100 -0.019 0.000 1.132 331 T CB -0.091 68.783 68.868 0.010 0.000 0.900 331 T HN 0.578 nan 8.240 nan 0.000 0.480 332 G N 0.812 109.625 108.800 0.022 0.000 2.655 332 G HA2 -0.051 3.910 3.960 0.001 0.000 0.680 332 G HA3 -0.051 3.910 3.960 0.001 0.000 0.680 332 G C -1.019 173.922 174.900 0.068 0.000 1.302 332 G CA -0.379 44.764 45.100 0.073 0.000 0.872 332 G HN 0.780 nan 8.290 nan 0.000 0.540 333 H N 0.849 119.906 119.070 -0.023 0.000 2.685 333 H HA 0.593 5.150 4.556 0.001 0.000 0.286 333 H C 1.601 176.835 175.328 -0.155 0.000 1.102 333 H CA -0.039 55.890 56.048 -0.198 0.000 1.254 333 H CB 0.624 30.064 29.762 -0.536 0.000 1.397 333 H HN 0.805 nan 8.280 nan 0.000 0.473 334 S N 4.953 120.743 115.700 0.151 0.000 2.754 334 S HA 0.115 4.586 4.470 0.001 0.000 0.223 334 S C 1.341 175.935 174.600 -0.011 0.000 0.951 334 S CA 0.006 58.226 58.200 0.033 0.000 0.954 334 S CB -0.641 62.562 63.200 0.006 0.000 0.780 334 S HN 0.716 nan 8.310 nan 0.000 0.509 335 L N -0.166 120.995 121.223 -0.103 0.000 5.154 335 L HA -0.346 3.995 4.340 0.001 0.000 0.053 335 L C 2.227 179.094 176.870 -0.006 0.000 3.137 335 L CA 1.441 56.129 54.840 -0.253 0.000 1.466 335 L CB -2.104 39.787 42.059 -0.280 0.000 2.980 335 L HN 0.424 nan 8.230 nan 0.000 0.938 336 G N -1.088 107.708 108.800 -0.007 0.000 2.470 336 G HA2 0.083 4.043 3.960 0.001 0.000 0.220 336 G HA3 0.083 4.043 3.960 0.001 0.000 0.220 336 G C 1.274 176.187 174.900 0.021 0.000 1.121 336 G CA 1.244 46.360 45.100 0.026 0.000 0.766 336 G HN 0.857 nan 8.290 nan 0.000 0.553 337 A N 0.388 123.217 122.820 0.013 0.000 2.195 337 A HA 0.634 4.955 4.320 0.001 0.000 0.210 337 A C 2.577 180.135 177.584 -0.044 0.000 1.165 337 A CA 1.274 53.304 52.037 -0.010 0.000 0.806 337 A CB -0.236 18.761 19.000 -0.004 0.000 0.847 337 A HN 0.526 nan 8.150 nan 0.000 0.482 338 A N 0.188 123.000 122.820 -0.013 0.000 1.917 338 A HA 0.020 4.341 4.320 0.001 0.000 0.219 338 A C 2.341 179.864 177.584 -0.103 0.000 1.182 338 A CA 2.054 54.065 52.037 -0.044 0.000 0.633 338 A CB -1.318 17.685 19.000 0.004 0.000 0.819 338 A HN 0.686 nan 8.150 nan 0.000 0.448 339 G N -1.013 107.735 108.800 -0.088 0.000 2.433 339 G HA2 -0.147 3.814 3.960 0.001 0.000 0.216 339 G HA3 -0.147 3.814 3.960 0.001 0.000 0.216 339 G C 1.658 176.463 174.900 -0.159 0.000 1.186 339 G CA 1.325 46.348 45.100 -0.128 0.000 0.779 339 G HN 0.612 nan 8.290 nan 0.000 0.543 340 V N 0.037 119.862 119.914 -0.148 0.000 2.453 340 V HA -0.104 4.017 4.120 0.001 0.000 0.247 340 V C 2.717 178.655 176.094 -0.260 0.000 1.048 340 V CA 2.452 64.650 62.300 -0.171 0.000 1.049 340 V CB -0.233 31.515 31.823 -0.125 0.000 0.672 340 V HN 0.489 nan 8.190 nan 0.000 0.457 341 Q N -0.410 119.207 119.800 -0.306 0.000 2.084 341 Q HA -0.267 4.074 4.340 0.001 0.000 0.202 341 Q C 2.178 177.572 176.000 -1.011 0.000 0.978 341 Q CA 2.310 57.786 55.803 -0.546 0.000 0.844 341 Q CB -0.113 28.384 28.738 -0.402 0.000 0.898 341 Q HN 0.719 nan 8.270 nan 0.000 0.426 342 E N -0.093 119.725 120.200 -0.638 0.000 2.208 342 E HA -0.094 4.256 4.350 0.001 0.000 0.193 342 E C 1.769 178.211 176.600 -0.262 0.000 0.988 342 E CA 0.636 56.769 56.400 -0.445 0.000 0.828 342 E CB 0.037 29.653 29.700 -0.140 0.000 0.763 342 E HN 0.329 nan 8.360 nan 0.000 0.478 343 A N 0.846 123.515 122.820 -0.252 0.000 1.930 343 A HA -0.132 4.188 4.320 0.001 0.000 0.217 343 A C 2.099 179.580 177.584 -0.172 0.000 1.175 343 A CA 0.855 52.794 52.037 -0.164 0.000 0.627 343 A CB -0.381 18.524 19.000 -0.158 0.000 0.815 343 A HN 0.148 nan 8.150 nan 0.000 0.443 344 I N -1.391 119.018 120.570 -0.269 0.000 2.315 344 I HA -0.243 3.927 4.170 0.001 0.000 0.248 344 I C 2.227 178.296 176.117 -0.080 0.000 1.117 344 I CA 1.099 62.263 61.300 -0.227 0.000 1.404 344 I CB -0.328 37.512 38.000 -0.267 0.000 1.071 344 I HN 0.375 nan 8.210 nan 0.000 0.419 345 Y N 0.543 120.810 120.300 -0.054 0.000 2.200 345 Y HA -0.169 4.381 4.550 0.001 0.000 0.290 345 Y C 2.916 178.778 175.900 -0.063 0.000 1.137 345 Y CA 0.670 58.744 58.100 -0.042 0.000 1.163 345 Y CB -1.350 37.094 38.460 -0.028 0.000 0.988 345 Y HN 0.091 nan 8.280 nan 0.000 0.518 346 S N -0.155 115.613 115.700 0.114 0.000 2.368 346 S HA -0.121 4.350 4.470 0.001 0.000 0.225 346 S C 2.019 176.632 174.600 0.022 0.000 1.030 346 S CA 0.922 59.175 58.200 0.089 0.000 0.999 346 S CB -0.463 62.802 63.200 0.109 0.000 0.844 346 S HN 0.177 nan 8.310 nan 0.000 0.459 347 L N 1.445 122.667 121.223 -0.003 0.000 2.093 347 L HA 0.079 4.420 4.340 0.001 0.000 0.208 347 L C 2.014 178.928 176.870 0.072 0.000 1.085 347 L CA 1.378 56.212 54.840 -0.010 0.000 0.755 347 L CB -1.112 40.860 42.059 -0.145 0.000 0.904 347 L HN 0.316 nan 8.230 nan 0.000 0.435 348 L N -1.945 119.332 121.223 0.089 0.000 2.109 348 L HA -0.193 4.148 4.340 0.001 0.000 0.207 348 L C 2.438 179.456 176.870 0.247 0.000 1.086 348 L CA 0.970 55.950 54.840 0.233 0.000 0.760 348 L CB -0.297 41.872 42.059 0.183 0.000 0.910 348 L HN 0.260 nan 8.230 nan 0.000 0.437 349 M N -0.954 118.597 119.600 -0.083 0.000 2.200 349 M HA -0.202 4.279 4.480 0.001 0.000 0.265 349 M C 2.269 178.479 176.300 -0.151 0.000 1.066 349 M CA 1.517 56.537 55.300 -0.466 0.000 1.127 349 M CB -0.142 31.965 32.600 -0.821 0.000 1.379 349 M HN 0.248 nan 8.290 nan 0.000 0.420 350 L N -0.036 121.167 121.223 -0.033 0.000 2.056 350 L HA -0.199 4.142 4.340 0.001 0.000 0.207 350 L C 2.353 179.266 176.870 0.071 0.000 1.078 350 L CA 1.585 56.438 54.840 0.022 0.000 0.749 350 L CB -0.258 41.829 42.059 0.047 0.000 0.901 350 L HN 0.278 nan 8.230 nan 0.000 0.433 351 E N -0.831 119.456 120.200 0.145 0.000 2.150 351 E HA -0.193 4.158 4.350 0.001 0.000 0.193 351 E C 1.735 178.271 176.600 -0.107 0.000 0.985 351 E CA 1.241 57.697 56.400 0.093 0.000 0.814 351 E CB 0.105 29.965 29.700 0.267 0.000 0.752 351 E HN 0.520 nan 8.360 nan 0.000 0.466 352 H N -1.705 117.473 119.070 0.180 0.000 2.652 352 H HA 0.277 4.834 4.556 0.001 0.000 0.274 352 H C 0.574 176.040 175.328 0.229 0.000 1.021 352 H CA 0.359 56.536 56.048 0.215 0.000 1.187 352 H CB 0.963 30.895 29.762 0.284 0.000 1.505 352 H HN 0.255 nan 8.280 nan 0.000 0.530 353 G N 2.074 111.007 108.800 0.222 0.000 2.324 353 G HA2 -0.260 3.701 3.960 0.001 0.000 0.292 353 G HA3 -0.260 3.701 3.960 0.001 0.000 0.292 353 G C -0.212 174.820 174.900 0.219 0.000 1.079 353 G CA 0.689 45.878 45.100 0.148 0.000 1.026 353 G HN 0.517 nan 8.290 nan 0.000 0.506 354 F N -1.849 118.085 119.950 -0.027 0.000 2.668 354 F HA 0.817 5.345 4.527 0.002 0.000 0.309 354 F C -0.879 174.822 175.800 -0.165 0.000 1.117 354 F CA -2.246 55.713 58.000 -0.068 0.000 0.951 354 F CB 1.191 40.164 39.000 -0.044 0.000 1.323 354 F HN 0.032 nan 8.300 nan 0.000 0.451 355 I N 2.988 123.385 120.570 -0.288 0.000 2.362 355 I HA 0.598 4.769 4.170 0.001 0.000 0.289 355 I C 0.166 176.139 176.117 -0.240 0.000 0.994 355 I CA -0.997 59.986 61.300 -0.528 0.000 1.158 355 I CB 1.606 39.432 38.000 -0.290 0.000 1.315 355 I HN 0.956 nan 8.210 nan 0.000 0.451 356 A N 9.277 131.868 122.820 -0.381 0.000 2.462 356 A HA 0.485 4.806 4.320 0.001 0.000 0.243 356 A C -2.346 175.243 177.584 0.008 0.000 1.076 356 A CA -0.969 51.065 52.037 -0.005 0.000 0.773 356 A CB -0.351 18.620 19.000 -0.048 0.000 1.010 356 A HN 0.418 nan 8.150 nan 0.000 0.493 357 P HA 0.167 nan 4.420 nan 0.000 0.277 357 P C -0.383 176.948 177.300 0.051 0.000 1.240 357 P CA -0.317 62.813 63.100 0.049 0.000 0.798 357 P CB 1.168 32.891 31.700 0.039 0.000 0.979 358 S N 2.062 117.807 115.700 0.074 0.000 2.464 358 S HA 0.365 4.835 4.470 0.001 0.000 0.313 358 S C 0.599 175.233 174.600 0.056 0.000 1.078 358 S CA -0.772 57.478 58.200 0.085 0.000 1.096 358 S CB -1.380 61.920 63.200 0.167 0.000 1.032 358 S HN 0.340 nan 8.310 nan 0.000 0.498 359 I N 1.705 122.287 120.570 0.020 0.000 3.021 359 I HA 0.477 4.647 4.170 0.001 0.000 0.303 359 I C 0.366 176.480 176.117 -0.005 0.000 1.044 359 I CA -0.475 60.829 61.300 0.006 0.000 1.266 359 I CB 0.376 38.371 38.000 -0.010 0.000 1.447 359 I HN 0.483 nan 8.210 nan 0.000 0.593 360 N N 1.320 120.014 118.700 -0.009 0.000 2.800 360 N HA -0.167 4.574 4.740 0.001 0.000 0.250 360 N C -0.473 175.034 175.510 -0.006 0.000 1.078 360 N CA 1.008 54.042 53.050 -0.026 0.000 0.804 360 N CB -1.524 36.920 38.487 -0.071 0.000 1.135 360 N HN 0.630 nan 8.380 nan 0.000 0.565 361 I N 1.303 121.891 120.570 0.029 0.000 2.243 361 I HA 0.030 4.201 4.170 0.001 0.000 0.297 361 I C 1.208 177.360 176.117 0.059 0.000 1.161 361 I CA 0.123 61.458 61.300 0.060 0.000 1.298 361 I CB 0.219 38.273 38.000 0.091 0.000 1.475 361 I HN 0.011 nan 8.210 nan 0.000 0.561 362 E N 2.894 123.134 120.200 0.067 0.000 2.489 362 E HA -0.085 4.266 4.350 0.001 0.000 0.193 362 E C 1.100 177.760 176.600 0.099 0.000 1.057 362 E CA 0.359 56.803 56.400 0.075 0.000 0.866 362 E CB 0.565 30.311 29.700 0.076 0.000 0.916 362 E HN 0.649 nan 8.360 nan 0.000 0.500 363 E N -0.583 119.679 120.200 0.103 0.000 3.952 363 E HA 0.236 4.586 4.350 0.001 0.000 0.223 363 E C -0.872 175.768 176.600 0.066 0.000 1.295 363 E CA -0.200 56.256 56.400 0.093 0.000 1.670 363 E CB 0.884 30.650 29.700 0.109 0.000 1.588 363 E HN -0.063 nan 8.360 nan 0.000 0.664 364 L N 2.647 123.913 121.223 0.072 0.000 1.625 364 L HA -0.102 4.239 4.340 0.001 0.000 0.537 364 L C -1.367 175.532 176.870 0.047 0.000 1.000 364 L CA 0.093 54.975 54.840 0.070 0.000 1.174 364 L CB -0.413 41.671 42.059 0.041 0.000 1.959 364 L HN 0.539 nan 8.230 nan 0.000 1.058 365 D N 3.609 124.047 120.400 0.064 0.000 2.449 365 D HA 0.001 4.642 4.640 0.001 0.000 0.236 365 D C 1.304 177.615 176.300 0.018 0.000 1.149 365 D CA 0.536 54.560 54.000 0.039 0.000 0.878 365 D CB 0.796 41.639 40.800 0.072 0.000 1.198 365 D HN 0.551 nan 8.370 nan 0.000 0.446 366 E N 1.299 121.505 120.200 0.009 0.000 2.097 366 E HA -0.239 4.111 4.350 0.001 0.000 0.196 366 E C 0.723 177.327 176.600 0.006 0.000 1.000 366 E CA 0.982 57.385 56.400 0.006 0.000 0.804 366 E CB 0.171 29.873 29.700 0.004 0.000 0.740 366 E HN 0.557 nan 8.360 nan 0.000 0.454 367 Q N -0.817 118.990 119.800 0.012 0.000 2.414 367 Q HA 0.173 4.514 4.340 0.001 0.000 0.286 367 Q C -0.223 175.778 176.000 0.002 0.000 0.941 367 Q CA -0.046 55.764 55.803 0.012 0.000 0.951 367 Q CB 0.429 29.180 28.738 0.023 0.000 1.188 367 Q HN 0.155 nan 8.270 nan 0.000 0.418 368 A N -0.996 121.813 122.820 -0.017 0.000 2.671 368 A HA 0.512 4.833 4.320 0.001 0.000 0.265 368 A C 0.519 178.057 177.584 -0.077 0.000 1.148 368 A CA 0.159 52.156 52.037 -0.066 0.000 0.977 368 A CB 0.438 19.387 19.000 -0.085 0.000 1.242 368 A HN 0.391 nan 8.150 nan 0.000 0.591 369 A N -1.227 121.569 122.820 -0.041 0.000 2.310 369 A HA 0.525 4.846 4.320 0.001 0.000 0.260 369 A C 1.701 179.263 177.584 -0.036 0.000 1.112 369 A CA 0.581 52.598 52.037 -0.035 0.000 0.804 369 A CB -0.427 18.563 19.000 -0.017 0.000 1.081 369 A HN 1.946 nan 8.150 nan 0.000 0.499 370 G N -1.716 107.067 108.800 -0.029 0.000 2.267 370 G HA2 -0.214 3.747 3.960 0.001 0.000 0.257 370 G HA3 -0.214 3.747 3.960 0.001 0.000 0.257 370 G C 0.247 175.127 174.900 -0.033 0.000 0.998 370 G CA 0.722 45.809 45.100 -0.023 0.000 0.620 370 G HN 0.703 nan 8.290 nan 0.000 0.529 371 L N -0.616 120.572 121.223 -0.059 0.000 2.492 371 L HA 0.498 4.839 4.340 0.001 0.000 0.263 371 L C 0.857 177.677 176.870 -0.083 0.000 1.062 371 L CA -0.744 54.047 54.840 -0.082 0.000 0.817 371 L CB 1.083 43.067 42.059 -0.125 0.000 1.441 371 L HN 0.175 nan 8.230 nan 0.000 0.493 372 N N 0.873 119.514 118.700 -0.099 0.000 3.012 372 N HA 0.236 4.977 4.740 0.001 0.000 0.270 372 N C -0.959 174.507 175.510 -0.074 0.000 1.469 372 N CA -0.505 52.501 53.050 -0.073 0.000 0.928 372 N CB 0.396 38.847 38.487 -0.060 0.000 1.219 372 N HN 0.296 nan 8.380 nan 0.000 0.492 373 I N 2.725 123.242 120.570 -0.089 0.000 2.421 373 I HA 0.073 4.244 4.170 0.001 0.000 0.291 373 I C 0.388 176.507 176.117 0.002 0.000 1.089 373 I CA -0.238 61.020 61.300 -0.070 0.000 1.354 373 I CB 0.509 38.439 38.000 -0.117 0.000 1.413 373 I HN 0.072 nan 8.210 nan 0.000 0.513 374 V N 7.368 127.308 119.914 0.043 0.000 2.408 374 V HA 0.117 4.238 4.120 0.001 0.000 0.267 374 V C 1.409 177.543 176.094 0.066 0.000 1.047 374 V CA -0.005 62.328 62.300 0.055 0.000 0.937 374 V CB 1.021 32.887 31.823 0.072 0.000 0.999 374 V HN 0.913 nan 8.190 nan 0.000 0.472 375 T N 0.786 115.370 114.554 0.050 0.000 3.069 375 T HA 0.274 4.625 4.350 0.001 0.000 0.252 375 T C 0.270 174.993 174.700 0.039 0.000 1.053 375 T CA -0.111 62.019 62.100 0.051 0.000 0.964 375 T CB 0.212 69.107 68.868 0.046 0.000 1.005 375 T HN 0.557 nan 8.240 nan 0.000 0.532 376 E N 1.143 121.365 120.200 0.037 0.000 2.256 376 E HA 0.426 4.777 4.350 0.001 0.000 0.268 376 E C -1.041 175.583 176.600 0.041 0.000 0.877 376 E CA -0.494 55.925 56.400 0.032 0.000 0.757 376 E CB 1.688 31.402 29.700 0.024 0.000 1.183 376 E HN 0.065 nan 8.360 nan 0.000 0.418 377 T N 3.215 117.797 114.554 0.047 0.000 2.822 377 T HA 0.083 4.434 4.350 0.001 0.000 0.288 377 T C -0.460 174.286 174.700 0.075 0.000 0.991 377 T CA 0.553 62.703 62.100 0.084 0.000 1.176 377 T CB 0.085 68.989 68.868 0.059 0.000 0.951 377 T HN 0.340 nan 8.240 nan 0.000 0.526 378 T N 4.285 118.896 114.554 0.095 0.000 2.815 378 T HA 0.227 4.578 4.350 0.001 0.000 0.289 378 T C -0.351 174.409 174.700 0.099 0.000 1.000 378 T CA -0.945 61.196 62.100 0.068 0.000 0.958 378 T CB 1.045 69.934 68.868 0.036 0.000 0.944 378 T HN 0.425 nan 8.240 nan 0.000 0.442 379 D N 2.968 123.422 120.400 0.089 0.000 2.383 379 D HA 0.332 4.973 4.640 0.001 0.000 0.252 379 D C 0.347 176.687 176.300 0.065 0.000 1.166 379 D CA 0.278 54.340 54.000 0.104 0.000 0.879 379 D CB 0.899 41.738 40.800 0.066 0.000 1.164 379 D HN 0.400 nan 8.370 nan 0.000 0.462 380 R N 1.347 121.884 120.500 0.062 0.000 2.594 380 R HA 0.085 4.426 4.340 0.001 0.000 0.265 380 R C -1.128 175.188 176.300 0.027 0.000 1.070 380 R CA -0.614 55.505 56.100 0.031 0.000 0.909 380 R CB 1.568 31.875 30.300 0.011 0.000 1.243 380 R HN 0.237 nan 8.270 nan 0.000 0.455 381 E N 5.348 125.561 120.200 0.022 0.000 2.070 381 E HA 0.142 4.493 4.350 0.001 0.000 0.282 381 E C -0.677 175.930 176.600 0.013 0.000 1.104 381 E CA -0.043 56.369 56.400 0.019 0.000 0.876 381 E CB 0.412 30.122 29.700 0.016 0.000 1.055 381 E HN 0.396 nan 8.360 nan 0.000 0.401 382 L N 2.711 123.939 121.223 0.008 0.000 2.375 382 L HA 0.353 4.694 4.340 0.001 0.000 0.268 382 L C 1.201 178.081 176.870 0.017 0.000 1.058 382 L CA -0.423 54.422 54.840 0.010 0.000 0.803 382 L CB 1.494 43.549 42.059 -0.008 0.000 1.212 382 L HN 0.457 nan 8.230 nan 0.000 0.451 383 T N -1.941 112.627 114.554 0.024 0.000 3.177 383 T HA 0.085 4.436 4.350 0.001 0.000 0.262 383 T C 0.132 174.849 174.700 0.029 0.000 0.959 383 T CA 0.176 62.289 62.100 0.022 0.000 0.996 383 T CB 0.785 69.663 68.868 0.018 0.000 1.185 383 T HN 0.598 nan 8.240 nan 0.000 0.486 384 T N 3.076 117.653 114.554 0.038 0.000 2.881 384 T HA 0.686 5.037 4.350 0.001 0.000 0.291 384 T C -0.726 174.008 174.700 0.057 0.000 0.990 384 T CA -0.700 61.426 62.100 0.043 0.000 0.976 384 T CB 2.026 70.920 68.868 0.043 0.000 0.970 384 T HN 0.254 nan 8.240 nan 0.000 0.438 385 V N 1.206 121.156 119.914 0.061 0.000 2.769 385 V HA 0.850 4.971 4.120 0.001 0.000 0.312 385 V C -0.559 175.554 176.094 0.031 0.000 1.061 385 V CA -1.218 61.127 62.300 0.075 0.000 0.931 385 V CB 2.076 33.991 31.823 0.153 0.000 1.010 385 V HN 0.989 nan 8.190 nan 0.000 0.433 386 M N 3.254 122.837 119.600 -0.027 0.000 2.393 386 M HA 0.736 5.216 4.480 0.001 0.000 0.316 386 M C -0.949 175.298 176.300 -0.089 0.000 1.087 386 M CA -0.239 55.044 55.300 -0.029 0.000 0.937 386 M CB 2.143 34.754 32.600 0.020 0.000 1.668 386 M HN 0.938 nan 8.290 nan 0.000 0.438 387 S N 3.365 119.026 115.700 -0.065 0.000 2.561 387 S HA 0.585 5.056 4.470 0.001 0.000 0.303 387 S C -1.296 173.224 174.600 -0.134 0.000 1.110 387 S CA -0.762 57.378 58.200 -0.100 0.000 1.034 387 S CB 0.990 64.140 63.200 -0.083 0.000 1.010 387 S HN 0.853 nan 8.310 nan 0.000 0.482 388 N N 2.050 120.632 118.700 -0.197 0.000 2.443 388 N HA 0.575 5.316 4.740 0.001 0.000 0.295 388 N C -1.312 173.823 175.510 -0.625 0.000 1.076 388 N CA -0.352 52.459 53.050 -0.399 0.000 0.919 388 N CB 1.879 40.133 38.487 -0.388 0.000 1.176 388 N HN 0.456 nan 8.380 nan 0.000 0.487 389 S N 1.269 116.408 115.700 -0.935 0.000 2.619 389 S HA 0.644 5.115 4.470 0.001 0.000 0.280 389 S C -1.409 172.527 174.600 -1.107 0.000 1.150 389 S CA -0.550 57.076 58.200 -0.956 0.000 0.978 389 S CB 0.493 63.418 63.200 -0.459 0.000 1.041 389 S HN 0.309 nan 8.310 nan 0.000 0.485 390 F N 0.694 120.072 119.950 -0.953 0.000 2.603 390 F HA 0.919 5.447 4.527 0.002 0.000 0.317 390 F C 0.700 176.336 175.800 -0.274 0.000 1.066 390 F CA -0.927 56.807 58.000 -0.443 0.000 0.941 390 F CB 1.847 40.689 39.000 -0.263 0.000 1.291 390 F HN 0.669 nan 8.300 nan 0.000 0.472 391 G N 0.019 108.922 108.800 0.172 0.000 2.692 391 G HA2 0.567 4.528 3.960 0.001 0.000 0.291 391 G HA3 0.567 4.528 3.960 0.001 0.000 0.291 391 G C -1.710 173.362 174.900 0.287 0.000 1.423 391 G CA -0.775 44.409 45.100 0.140 0.000 0.843 391 G HN 0.217 nan 8.290 nan 0.000 0.486 392 F N 0.563 120.621 119.950 0.180 0.000 2.629 392 F HA 0.376 4.904 4.527 0.002 0.000 0.369 392 F C 1.683 177.548 175.800 0.108 0.000 1.125 392 F CA 1.099 59.187 58.000 0.147 0.000 1.330 392 F CB 0.697 39.791 39.000 0.157 0.000 1.071 392 F HN 1.238 nan 8.300 nan 0.000 0.595 393 G N 0.682 109.644 108.800 0.271 0.000 2.159 393 G HA2 0.087 4.048 3.960 0.001 0.000 0.227 393 G HA3 0.087 4.048 3.960 0.001 0.000 0.227 393 G C 0.796 175.768 174.900 0.120 0.000 0.986 393 G CA 0.169 45.362 45.100 0.156 0.000 0.651 393 G HN 1.872 nan 8.290 nan 0.000 0.523 394 G N -0.915 107.967 108.800 0.136 0.000 2.272 394 G HA2 0.106 4.067 3.960 0.001 0.000 0.280 394 G HA3 0.106 4.067 3.960 0.001 0.000 0.280 394 G C 0.313 175.271 174.900 0.096 0.000 1.067 394 G CA 1.357 46.510 45.100 0.088 0.000 0.902 394 G HN 1.981 nan 8.290 nan 0.000 0.500 395 T N 0.458 115.102 114.554 0.151 0.000 2.749 395 T HA 0.583 4.933 4.350 0.001 0.000 0.287 395 T C 0.047 174.910 174.700 0.273 0.000 0.970 395 T CA -0.563 61.651 62.100 0.191 0.000 0.980 395 T CB 0.313 69.302 68.868 0.202 0.000 0.924 395 T HN 0.373 nan 8.240 nan 0.000 0.456 396 N N 3.092 121.964 118.700 0.287 0.000 2.272 396 N HA 0.718 5.459 4.740 0.001 0.000 0.305 396 N C -1.266 174.373 175.510 0.214 0.000 1.103 396 N CA -0.743 52.519 53.050 0.353 0.000 0.791 396 N CB 2.208 40.882 38.487 0.312 0.000 1.356 396 N HN 0.718 nan 8.380 nan 0.000 0.486 397 A N 0.591 123.415 122.820 0.008 0.000 2.449 397 A HA 0.794 5.115 4.320 0.001 0.000 0.302 397 A C -0.866 176.657 177.584 -0.102 0.000 1.048 397 A CA -0.488 51.454 52.037 -0.157 0.000 0.708 397 A CB 1.584 20.239 19.000 -0.575 0.000 1.274 397 A HN 0.480 nan 8.150 nan 0.000 0.410 398 T N 1.887 116.440 114.554 -0.002 0.000 2.952 398 T HA 0.587 4.938 4.350 0.001 0.000 0.305 398 T C -1.076 173.673 174.700 0.083 0.000 1.064 398 T CA -0.239 61.865 62.100 0.006 0.000 1.008 398 T CB 0.907 69.799 68.868 0.041 0.000 1.078 398 T HN 0.514 nan 8.240 nan 0.000 0.459 399 L N 2.644 123.890 121.223 0.038 0.000 2.362 399 L HA 0.782 5.122 4.340 0.001 0.000 0.275 399 L C -0.841 176.051 176.870 0.036 0.000 0.998 399 L CA -1.138 53.736 54.840 0.057 0.000 0.820 399 L CB 2.124 44.182 42.059 -0.002 0.000 1.270 399 L HN 0.336 nan 8.230 nan 0.000 0.415 400 V N 3.898 123.843 119.914 0.053 0.000 2.409 400 V HA 0.499 4.620 4.120 0.001 0.000 0.291 400 V C -0.152 175.962 176.094 0.034 0.000 1.020 400 V CA -0.323 62.004 62.300 0.045 0.000 0.848 400 V CB 1.768 33.626 31.823 0.059 0.000 0.990 400 V HN 0.708 nan 8.190 nan 0.000 0.430 401 M N 5.154 124.770 119.600 0.027 0.000 2.383 401 M HA 0.651 5.132 4.480 0.001 0.000 0.325 401 M C -0.429 175.888 176.300 0.028 0.000 1.092 401 M CA -0.247 55.066 55.300 0.021 0.000 0.961 401 M CB 2.254 34.861 32.600 0.013 0.000 1.672 401 M HN 0.555 nan 8.290 nan 0.000 0.438 402 R N 1.386 121.900 120.500 0.022 0.000 2.744 402 R HA 0.539 4.880 4.340 0.001 0.000 0.279 402 R C -1.072 175.236 176.300 0.014 0.000 0.977 402 R CA -0.827 55.286 56.100 0.021 0.000 0.906 402 R CB 1.965 32.275 30.300 0.017 0.000 1.197 402 R HN 0.602 nan 8.270 nan 0.000 0.463 403 K N 1.436 121.843 120.400 0.012 0.000 2.230 403 K HA 0.107 4.428 4.320 0.001 0.000 0.253 403 K C -0.180 176.415 176.600 -0.009 0.000 1.008 403 K CA -0.220 56.068 56.287 0.001 0.000 0.910 403 K CB 0.393 32.893 32.500 0.000 0.000 0.994 403 K HN 0.225 nan 8.250 nan 0.000 0.495 404 L N 0.000 121.209 121.223 -0.024 0.000 2.949 404 L HA 0.000 4.341 4.340 0.001 0.000 0.249 404 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 404 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 404 L HN 0.000 nan 8.230 nan 0.000 0.502