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 1q0h_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQLTILGSTG SIGCSTLDVV RHNPEHFRVV ALVAGKNVTR XVEQCLEFSP DATA SEQUENCE RYAVXDDEAS AKLLKTXLQQ QGSRTEVLSG QQAACDXAAL EDVDQVXAAI DATA SEQUENCE VGAAGLLPTL AAIRAGKTIL LANKESLVTC GRLFXDAVKQ SKAQLLPVDS DATA SEQUENCE EHNAIFQSLP QPIQHNLGYA DLEQNGVVSI LLTGSGGPFR ETPLRDLATX DATA SEQUENCE TPDQACRHPN WSXGRKISVD SATXXNKGLE YIEARWLFNA SASQXEVLIH DATA SEQUENCE PQSVIHSXVR YQDGSVLAQL GEPDXRTPIA HTXAWPNRVN SGVKPLDFCK DATA SEQUENCE LSALTFAAPD YDRYPCLKLA XEAFEQGQAA TTALNAANEI TVAAFLAQQI DATA SEQUENCE RFTDIAALNL SVLEKXDXRE PQCVDDVLSV DANAREVARK EVXRLAS 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 0.000 176.732 176.600 0.220 0.000 0.988 2 K CA 0.000 56.397 56.287 0.184 0.000 0.838 2 K CB 0.000 32.673 32.500 0.289 0.000 1.064 3 Q N 2.242 122.136 119.800 0.156 0.000 2.342 3 Q HA 0.546 4.885 4.340 -0.001 0.000 0.267 3 Q C -0.988 175.071 176.000 0.098 0.000 1.038 3 Q CA -1.136 54.742 55.803 0.125 0.000 0.832 3 Q CB 2.323 31.116 28.738 0.091 0.000 1.323 3 Q HN 0.254 nan 8.270 nan 0.000 0.448 4 L N 1.645 122.912 121.223 0.073 0.000 2.362 4 L HA 0.487 4.827 4.340 -0.001 0.000 0.275 4 L C -0.421 176.462 176.870 0.021 0.000 0.998 4 L CA -0.306 54.552 54.840 0.031 0.000 0.820 4 L CB 2.208 44.262 42.059 -0.008 0.000 1.270 4 L HN 0.634 nan 8.230 nan 0.000 0.415 5 T N 4.814 119.376 114.554 0.014 0.000 2.771 5 T HA 0.574 4.923 4.350 -0.001 0.000 0.281 5 T C 0.148 174.838 174.700 -0.016 0.000 0.982 5 T CA -0.190 61.916 62.100 0.010 0.000 0.978 5 T CB 0.933 69.812 68.868 0.020 0.000 0.930 5 T HN 0.270 nan 8.240 nan 0.000 0.447 6 I N 4.656 125.210 120.570 -0.028 0.000 2.330 6 I HA 0.330 4.500 4.170 -0.001 0.000 0.289 6 I C -0.301 175.800 176.117 -0.026 0.000 1.001 6 I CA -0.659 60.615 61.300 -0.043 0.000 1.193 6 I CB 1.023 38.978 38.000 -0.075 0.000 1.345 6 I HN 0.351 nan 8.210 nan 0.000 0.461 7 L N 6.436 127.646 121.223 -0.022 0.000 2.265 7 L HA 0.489 4.829 4.340 -0.001 0.000 0.288 7 L C 0.963 177.824 176.870 -0.016 0.000 1.058 7 L CA -0.332 54.499 54.840 -0.014 0.000 0.809 7 L CB 0.932 42.986 42.059 -0.010 0.000 1.179 7 L HN 0.939 nan 8.230 nan 0.000 0.429 8 G N 1.824 110.617 108.800 -0.010 0.000 2.303 8 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.260 8 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.260 8 G C 0.822 175.715 174.900 -0.012 0.000 1.106 8 G CA 0.363 45.458 45.100 -0.009 0.000 0.900 8 G HN 0.804 nan 8.290 nan 0.000 0.495 9 S N -1.073 114.620 115.700 -0.013 0.000 2.406 9 S HA -0.100 4.369 4.470 -0.001 0.000 0.228 9 S C 2.347 176.943 174.600 -0.006 0.000 1.020 9 S CA 2.102 60.289 58.200 -0.022 0.000 0.965 9 S CB -0.426 62.758 63.200 -0.027 0.000 0.798 9 S HN 1.562 nan 8.310 nan 0.000 0.488 10 T N -1.220 113.338 114.554 0.007 0.000 3.148 10 T HA 0.379 4.728 4.350 -0.001 0.000 0.253 10 T C 1.011 175.722 174.700 0.019 0.000 1.134 10 T CA 0.199 62.310 62.100 0.019 0.000 1.051 10 T CB -0.458 68.424 68.868 0.023 0.000 0.959 10 T HN 0.468 nan 8.240 nan 0.000 0.525 11 G N 0.463 109.269 108.800 0.011 0.000 2.563 11 G HA2 0.373 4.333 3.960 -0.001 0.000 0.283 11 G HA3 0.373 4.333 3.960 -0.001 0.000 0.283 11 G C 0.980 175.890 174.900 0.017 0.000 1.309 11 G CA -0.044 45.063 45.100 0.013 0.000 1.022 11 G HN 0.170 nan 8.290 nan 0.000 0.501 12 S N -1.099 114.613 115.700 0.020 0.000 2.356 12 S HA -0.110 4.359 4.470 -0.001 0.000 0.223 12 S C 2.396 177.010 174.600 0.023 0.000 1.032 12 S CA 1.342 59.560 58.200 0.030 0.000 1.005 12 S CB -0.417 62.806 63.200 0.038 0.000 0.867 12 S HN 0.432 nan 8.310 nan 0.000 0.449 13 I N 1.159 121.733 120.570 0.006 0.000 2.353 13 I HA -0.016 4.154 4.170 -0.001 0.000 0.248 13 I C 2.662 178.770 176.117 -0.015 0.000 1.119 13 I CA 0.948 62.245 61.300 -0.006 0.000 1.417 13 I CB -0.712 37.273 38.000 -0.024 0.000 1.078 13 I HN 0.445 nan 8.210 nan 0.000 0.421 14 G N 0.011 108.801 108.800 -0.016 0.000 2.440 14 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.218 14 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.218 14 G C 1.682 176.566 174.900 -0.026 0.000 1.154 14 G CA 1.053 46.136 45.100 -0.029 0.000 0.767 14 G HN 0.410 nan 8.290 nan 0.000 0.552 15 C N 0.564 119.866 119.300 0.003 0.000 2.440 15 C HA 0.057 4.517 4.460 -0.001 0.000 0.278 15 C C 3.379 178.390 174.990 0.035 0.000 1.295 15 C CA 1.121 60.155 59.018 0.027 0.000 1.738 15 C CB -0.745 27.022 27.740 0.045 0.000 1.987 15 C HN 0.406 nan 8.230 nan 0.000 0.492 16 S N 0.562 116.280 115.700 0.030 0.000 2.383 16 S HA -0.147 4.322 4.470 -0.001 0.000 0.227 16 S C 1.891 176.502 174.600 0.018 0.000 1.026 16 S CA 1.871 60.094 58.200 0.039 0.000 0.981 16 S CB -0.452 62.771 63.200 0.038 0.000 0.818 16 S HN 0.719 nan 8.310 nan 0.000 0.472 17 T N 2.928 117.467 114.554 -0.025 0.000 2.708 17 T HA 0.037 4.386 4.350 -0.001 0.000 0.266 17 T C 1.747 176.393 174.700 -0.089 0.000 1.037 17 T CA 0.961 63.017 62.100 -0.072 0.000 1.146 17 T CB -0.443 68.363 68.868 -0.103 0.000 0.865 17 T HN 0.255 nan 8.240 nan 0.000 0.435 18 L N 0.815 121.971 121.223 -0.113 0.000 2.131 18 L HA -0.114 4.226 4.340 -0.001 0.000 0.210 18 L C 2.479 179.391 176.870 0.069 0.000 1.092 18 L CA 1.128 55.850 54.840 -0.198 0.000 0.759 18 L CB -0.481 41.416 42.059 -0.269 0.000 0.903 18 L HN 0.216 nan 8.230 nan 0.000 0.435 19 D N -0.411 120.060 120.400 0.119 0.000 2.144 19 D HA -0.136 4.503 4.640 -0.001 0.000 0.200 19 D C 2.149 178.616 176.300 0.279 0.000 0.978 19 D CA 0.809 54.933 54.000 0.207 0.000 0.833 19 D CB 0.227 41.144 40.800 0.194 0.000 0.961 19 D HN 0.009 nan 8.370 nan 0.000 0.470 20 V N -0.238 119.780 119.914 0.175 0.000 2.358 20 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 20 V C 2.602 178.833 176.094 0.229 0.000 1.047 20 V CA 1.109 63.515 62.300 0.176 0.000 1.035 20 V CB -0.412 31.427 31.823 0.026 0.000 0.658 20 V HN 0.116 nan 8.190 nan 0.000 0.452 21 V N -0.202 119.800 119.914 0.147 0.000 2.287 21 V HA -0.309 3.810 4.120 -0.001 0.000 0.248 21 V C 2.587 178.881 176.094 0.334 0.000 1.053 21 V CA 2.345 64.793 62.300 0.247 0.000 1.027 21 V CB -0.794 31.073 31.823 0.073 0.000 0.646 21 V HN 0.447 nan 8.190 nan 0.000 0.447 22 R N -1.025 119.676 120.500 0.334 0.000 2.117 22 R HA -0.183 4.157 4.340 -0.001 0.000 0.243 22 R C 2.232 178.566 176.300 0.056 0.000 1.143 22 R CA 1.621 57.847 56.100 0.210 0.000 0.968 22 R CB -0.245 30.126 30.300 0.118 0.000 0.863 22 R HN 0.625 nan 8.270 nan 0.000 0.444 23 H N -1.129 118.046 119.070 0.174 0.000 2.548 23 H HA 0.139 4.695 4.556 -0.001 0.000 0.265 23 H C 0.036 175.460 175.328 0.161 0.000 0.969 23 H CA 0.538 56.671 56.048 0.141 0.000 1.155 23 H CB 0.484 30.324 29.762 0.131 0.000 1.394 23 H HN 0.182 nan 8.280 nan 0.000 0.570 24 N N 0.500 119.389 118.700 0.315 0.000 2.672 24 N HA 0.101 4.841 4.740 -0.001 0.000 0.295 24 N C -2.279 173.334 175.510 0.173 0.000 1.924 24 N CA -0.963 52.252 53.050 0.275 0.000 0.851 24 N CB 1.461 40.258 38.487 0.516 0.000 1.281 24 N HN 0.137 nan 8.380 nan 0.000 0.494 25 P HA -0.100 nan 4.420 nan 0.000 0.219 25 P C 1.079 178.361 177.300 -0.030 0.000 1.146 25 P CA 1.139 64.282 63.100 0.070 0.000 0.808 25 P CB 0.532 32.254 31.700 0.037 0.000 0.779 26 E N -2.065 118.030 120.200 -0.175 0.000 2.478 26 E HA -0.103 4.247 4.350 -0.001 0.000 0.194 26 E C 1.198 177.566 176.600 -0.386 0.000 1.045 26 E CA 0.308 56.542 56.400 -0.276 0.000 0.868 26 E CB 0.059 29.552 29.700 -0.344 0.000 0.885 26 E HN 0.357 nan 8.360 nan 0.000 0.505 27 H N -1.671 117.227 119.070 -0.287 0.000 2.681 27 H HA 0.171 4.726 4.556 -0.001 0.000 0.268 27 H C -0.406 174.430 175.328 -0.821 0.000 0.967 27 H CA 0.427 56.060 56.048 -0.690 0.000 1.233 27 H CB 0.616 29.664 29.762 -1.189 0.000 1.445 27 H HN -0.035 nan 8.280 nan 0.000 0.494 28 F N 0.287 120.330 119.950 0.155 0.000 2.569 28 F HA 0.513 5.039 4.527 -0.001 0.000 0.312 28 F C 0.099 175.950 175.800 0.085 0.000 1.109 28 F CA -0.944 57.122 58.000 0.109 0.000 0.919 28 F CB 2.172 41.235 39.000 0.106 0.000 1.211 28 F HN -0.318 nan 8.300 nan 0.000 0.446 29 R N 1.485 122.136 120.500 0.252 0.000 2.561 29 R HA 0.776 5.115 4.340 -0.001 0.000 0.297 29 R C -1.854 174.517 176.300 0.117 0.000 0.969 29 R CA -0.766 55.428 56.100 0.157 0.000 0.879 29 R CB 2.249 32.616 30.300 0.112 0.000 1.178 29 R HN 0.544 nan 8.270 nan 0.000 0.445 30 V N 5.199 125.162 119.914 0.081 0.000 2.364 30 V HA 0.119 4.238 4.120 -0.001 0.000 0.272 30 V C 1.049 177.171 176.094 0.047 0.000 1.036 30 V CA -0.258 62.055 62.300 0.023 0.000 0.880 30 V CB 1.441 33.218 31.823 -0.077 0.000 0.991 30 V HN 0.706 nan 8.190 nan 0.000 0.460 31 V N 3.902 123.847 119.914 0.051 0.000 2.446 31 V HA 0.247 4.366 4.120 -0.001 0.000 0.244 31 V C 0.942 177.089 176.094 0.089 0.000 1.039 31 V CA 1.606 63.944 62.300 0.062 0.000 1.045 31 V CB 0.202 32.077 31.823 0.087 0.000 0.681 31 V HN 0.914 nan 8.190 nan 0.000 0.459 32 A N -0.276 122.599 122.820 0.092 0.000 2.488 32 A HA 0.749 5.069 4.320 -0.001 0.000 0.298 32 A C -1.279 176.339 177.584 0.057 0.000 1.044 32 A CA -0.429 51.680 52.037 0.121 0.000 0.693 32 A CB 1.367 20.470 19.000 0.170 0.000 1.272 32 A HN 0.198 nan 8.150 nan 0.000 0.402 33 L N 1.902 123.159 121.223 0.057 0.000 2.329 33 L HA 0.734 5.074 4.340 -0.001 0.000 0.279 33 L C -0.850 176.039 176.870 0.032 0.000 1.014 33 L CA -1.063 53.792 54.840 0.024 0.000 0.814 33 L CB 1.936 44.008 42.059 0.021 0.000 1.257 33 L HN 0.441 nan 8.230 nan 0.000 0.424 34 V N 1.965 121.887 119.914 0.014 0.000 2.531 34 V HA 0.881 5.000 4.120 -0.001 0.000 0.301 34 V C -0.080 176.019 176.094 0.008 0.000 1.034 34 V CA -0.295 62.012 62.300 0.012 0.000 0.865 34 V CB 1.525 33.351 31.823 0.004 0.000 0.995 34 V HN 0.970 nan 8.190 nan 0.000 0.424 35 A N 3.198 126.025 122.820 0.012 0.000 2.535 35 A HA 0.987 5.306 4.320 -0.001 0.000 0.296 35 A C 0.587 178.178 177.584 0.011 0.000 1.248 35 A CA 0.157 52.201 52.037 0.011 0.000 0.686 35 A CB 1.137 20.146 19.000 0.016 0.000 1.315 35 A HN 0.913 nan 8.150 nan 0.000 0.460 36 G N -0.817 107.990 108.800 0.012 0.000 2.534 36 G HA2 0.351 4.310 3.960 -0.001 0.000 0.224 36 G HA3 0.351 4.310 3.960 -0.001 0.000 0.224 36 G C 0.622 175.530 174.900 0.012 0.000 1.822 36 G CA 0.584 45.690 45.100 0.011 0.000 0.805 36 G HN 0.585 nan 8.290 nan 0.000 0.649 37 K N -0.159 120.249 120.400 0.013 0.000 2.491 37 K HA 0.167 4.486 4.320 -0.001 0.000 0.211 37 K C 0.165 176.774 176.600 0.015 0.000 1.210 37 K CA -0.368 55.927 56.287 0.013 0.000 1.003 37 K CB 0.709 33.216 32.500 0.011 0.000 1.009 37 K HN 0.119 nan 8.250 nan 0.000 0.577 38 N N 2.264 120.974 118.700 0.017 0.000 2.549 38 N HA 0.015 4.754 4.740 -0.001 0.000 0.267 38 N C 0.694 176.217 175.510 0.022 0.000 1.182 38 N CA 0.110 53.171 53.050 0.019 0.000 1.019 38 N CB 0.615 39.115 38.487 0.021 0.000 1.380 38 N HN -0.141 nan 8.380 nan 0.000 0.505 39 V N 2.341 122.267 119.914 0.021 0.000 2.453 39 V HA -0.145 3.974 4.120 -0.001 0.000 0.247 39 V C 2.080 178.189 176.094 0.025 0.000 1.048 39 V CA 1.557 63.871 62.300 0.022 0.000 1.049 39 V CB -0.648 31.187 31.823 0.019 0.000 0.672 39 V HN 0.553 nan 8.190 nan 0.000 0.457 40 T N -0.467 114.100 114.554 0.023 0.000 2.737 40 T HA -0.120 4.229 4.350 -0.001 0.000 0.265 40 T C 1.288 176.006 174.700 0.030 0.000 1.038 40 T CA 1.086 63.200 62.100 0.024 0.000 1.144 40 T CB -0.103 68.777 68.868 0.020 0.000 0.866 40 T HN 0.365 nan 8.240 nan 0.000 0.434 44 E N 0.376 120.604 120.200 0.047 0.000 2.058 44 E HA -0.306 4.044 4.350 -0.001 0.000 0.194 44 E C 1.766 178.416 176.600 0.083 0.000 0.997 44 E CA 2.390 58.820 56.400 0.049 0.000 0.801 44 E CB -0.044 29.686 29.700 0.050 0.000 0.746 44 E HN 0.804 nan 8.360 nan 0.000 0.450 45 Q N -0.545 119.334 119.800 0.131 0.000 2.172 45 Q HA -0.107 4.232 4.340 -0.001 0.000 0.200 45 Q C 2.465 178.619 176.000 0.256 0.000 0.964 45 Q CA 1.430 57.385 55.803 0.254 0.000 0.855 45 Q CB -0.014 28.839 28.738 0.192 0.000 0.918 45 Q HN 0.390 nan 8.270 nan 0.000 0.444 46 C N 0.264 119.648 119.300 0.140 0.000 2.466 46 C HA -0.033 4.426 4.460 -0.001 0.000 0.278 46 C C 2.465 177.502 174.990 0.078 0.000 1.288 46 C CA 0.362 59.447 59.018 0.111 0.000 1.722 46 C CB -0.773 27.010 27.740 0.072 0.000 2.017 46 C HN 0.485 nan 8.230 nan 0.000 0.488 47 L N 0.529 121.780 121.223 0.046 0.000 2.141 47 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 47 L C 2.662 179.508 176.870 -0.039 0.000 1.094 47 L CA 1.500 56.343 54.840 0.005 0.000 0.763 47 L CB -0.629 41.428 42.059 -0.003 0.000 0.908 47 L HN 0.493 nan 8.230 nan 0.000 0.437 48 E N 0.080 120.238 120.200 -0.070 0.000 2.051 48 E HA -0.136 4.213 4.350 -0.001 0.000 0.189 48 E C 1.781 178.153 176.600 -0.380 0.000 0.979 48 E CA 1.075 57.304 56.400 -0.284 0.000 0.803 48 E CB 0.098 29.522 29.700 -0.460 0.000 0.761 48 E HN 0.421 nan 8.360 nan 0.000 0.451 49 F N 0.297 120.250 119.950 0.005 0.000 2.721 49 F HA 0.247 4.773 4.527 -0.001 0.000 0.301 49 F C 0.729 176.531 175.800 0.004 0.000 1.096 49 F CA -0.104 57.902 58.000 0.009 0.000 1.308 49 F CB 0.641 39.653 39.000 0.019 0.000 1.086 49 F HN -0.249 nan 8.300 nan 0.000 0.587 50 S N 1.598 117.375 115.700 0.128 0.000 3.405 50 S HA -0.137 4.332 4.470 -0.001 0.000 0.373 50 S C -2.283 172.357 174.600 0.066 0.000 0.939 50 S CA -0.279 57.961 58.200 0.067 0.000 1.295 50 S CB -1.438 61.778 63.200 0.026 0.000 0.919 50 S HN 0.131 nan 8.310 nan 0.000 0.535 51 P HA 0.126 nan 4.420 nan 0.000 0.272 51 P C 0.918 178.193 177.300 -0.042 0.000 1.230 51 P CA -0.496 62.629 63.100 0.041 0.000 0.788 51 P CB 0.676 32.413 31.700 0.062 0.000 0.949 52 R N 1.164 121.590 120.500 -0.123 0.000 2.073 52 R HA -0.092 4.247 4.340 -0.001 0.000 0.234 52 R C 0.151 176.145 176.300 -0.509 0.000 1.134 52 R CA 1.565 57.439 56.100 -0.377 0.000 0.952 52 R CB -0.121 29.869 30.300 -0.517 0.000 0.850 52 R HN 0.539 nan 8.270 nan 0.000 0.433 53 Y N -1.772 118.543 120.300 0.025 0.000 2.536 53 Y HA 0.627 5.177 4.550 -0.001 0.000 0.347 53 Y C -0.538 175.373 175.900 0.020 0.000 1.000 53 Y CA -1.270 56.842 58.100 0.020 0.000 1.051 53 Y CB 2.252 40.721 38.460 0.014 0.000 1.259 53 Y HN -0.007 nan 8.280 nan 0.000 0.468 54 A N 1.750 124.686 122.820 0.192 0.000 2.398 54 A HA 0.826 5.145 4.320 -0.001 0.000 0.301 54 A C -1.474 176.162 177.584 0.087 0.000 1.041 54 A CA -0.560 51.543 52.037 0.111 0.000 0.711 54 A CB 0.902 19.951 19.000 0.081 0.000 1.240 54 A HN 0.488 nan 8.150 nan 0.000 0.420 58 D N 0.253 120.657 120.400 0.006 0.000 2.228 58 D HA 0.277 4.916 4.640 -0.001 0.000 0.247 58 D C 0.834 177.139 176.300 0.007 0.000 0.995 58 D CA -0.529 53.475 54.000 0.006 0.000 0.903 58 D CB 1.384 42.188 40.800 0.006 0.000 1.205 58 D HN 0.071 nan 8.370 nan 0.000 0.459 59 E N 0.758 120.961 120.200 0.006 0.000 2.204 59 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 59 E C 1.667 178.273 176.600 0.009 0.000 0.989 59 E CA 0.831 57.236 56.400 0.007 0.000 0.824 59 E CB -0.072 29.631 29.700 0.005 0.000 0.756 59 E HN 0.591 nan 8.360 nan 0.000 0.477 60 A N 0.191 123.016 122.820 0.008 0.000 1.929 60 A HA -0.073 4.246 4.320 -0.001 0.000 0.216 60 A C 2.306 179.897 177.584 0.011 0.000 1.176 60 A CA 1.319 53.361 52.037 0.009 0.000 0.628 60 A CB -0.279 18.726 19.000 0.008 0.000 0.816 60 A HN 0.219 nan 8.150 nan 0.000 0.444 61 S N 0.020 115.727 115.700 0.011 0.000 2.383 61 S HA -0.005 4.465 4.470 -0.001 0.000 0.227 61 S C 2.294 176.904 174.600 0.016 0.000 1.026 61 S CA 1.052 59.261 58.200 0.014 0.000 0.981 61 S CB -0.396 62.812 63.200 0.014 0.000 0.818 61 S HN 0.767 nan 8.310 nan 0.000 0.472 62 A N 1.750 124.580 122.820 0.016 0.000 1.933 62 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 62 A C 2.058 179.654 177.584 0.020 0.000 1.175 62 A CA 1.468 53.517 52.037 0.020 0.000 0.628 62 A CB -0.396 18.615 19.000 0.019 0.000 0.814 62 A HN 0.419 nan 8.150 nan 0.000 0.444 63 K N -0.528 119.882 120.400 0.016 0.000 2.057 63 K HA -0.008 4.311 4.320 -0.001 0.000 0.206 63 K C 1.879 178.488 176.600 0.015 0.000 1.050 63 K CA 1.312 57.608 56.287 0.015 0.000 0.935 63 K CB -0.356 32.151 32.500 0.012 0.000 0.715 63 K HN 0.472 nan 8.250 nan 0.000 0.439 64 L N 0.742 121.974 121.223 0.015 0.000 2.046 64 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 64 L C 2.432 179.312 176.870 0.017 0.000 1.077 64 L CA 0.561 55.410 54.840 0.014 0.000 0.747 64 L CB -0.428 41.639 42.059 0.014 0.000 0.896 64 L HN 0.188 nan 8.230 nan 0.000 0.432 65 L N 0.398 121.633 121.223 0.020 0.000 2.017 65 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 65 L C 2.538 179.422 176.870 0.023 0.000 1.073 65 L CA 1.884 56.738 54.840 0.023 0.000 0.745 65 L CB -0.566 41.510 42.059 0.028 0.000 0.894 65 L HN 0.056 nan 8.230 nan 0.000 0.432 66 K N -0.333 120.081 120.400 0.024 0.000 2.057 66 K HA -0.053 4.267 4.320 -0.001 0.000 0.207 66 K C 0.937 177.548 176.600 0.018 0.000 1.049 66 K CA 1.239 57.540 56.287 0.023 0.000 0.931 66 K CB -0.816 31.699 32.500 0.024 0.000 0.714 66 K HN 0.442 nan 8.250 nan 0.000 0.440 70 Q N 0.657 120.464 119.800 0.011 0.000 2.378 70 Q HA -0.184 4.155 4.340 -0.001 0.000 0.205 70 Q C 1.701 177.705 176.000 0.006 0.000 0.954 70 Q CA 1.560 57.368 55.803 0.009 0.000 0.901 70 Q CB 0.019 28.763 28.738 0.010 0.000 0.981 70 Q HN 0.420 nan 8.270 nan 0.000 0.483 71 Q N 1.512 121.316 119.800 0.006 0.000 2.046 71 Q HA -0.227 4.112 4.340 -0.001 0.000 0.200 71 Q C 1.997 177.999 176.000 0.002 0.000 0.975 71 Q CA 2.132 57.938 55.803 0.004 0.000 0.836 71 Q CB -0.155 28.586 28.738 0.005 0.000 0.896 71 Q HN 0.444 nan 8.270 nan 0.000 0.428 72 Q N -0.804 118.997 119.800 0.003 0.000 2.297 72 Q HA 0.086 4.425 4.340 -0.001 0.000 0.204 72 Q C 0.619 176.618 176.000 -0.002 0.000 0.962 72 Q CA 1.384 57.187 55.803 -0.000 0.000 0.879 72 Q CB -0.058 28.679 28.738 -0.001 0.000 0.947 72 Q HN 0.583 nan 8.270 nan 0.000 0.462 73 G N -0.372 108.427 108.800 -0.000 0.000 2.134 73 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.209 73 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.209 73 G C 0.006 174.905 174.900 -0.003 0.000 0.993 73 G CA 0.348 45.447 45.100 -0.002 0.000 0.669 73 G HN 0.494 nan 8.290 nan 0.000 0.519 74 S N -0.241 115.459 115.700 -0.001 0.000 2.560 74 S HA 0.382 4.851 4.470 -0.001 0.000 0.284 74 S C 1.878 176.475 174.600 -0.004 0.000 1.327 74 S CA 0.756 58.955 58.200 -0.001 0.000 1.055 74 S CB 0.566 63.769 63.200 0.005 0.000 0.868 74 S HN 0.957 nan 8.310 nan 0.000 0.506 75 R N 2.662 123.155 120.500 -0.012 0.000 2.299 75 R HA 0.127 4.466 4.340 -0.001 0.000 0.197 75 R C 0.490 176.770 176.300 -0.034 0.000 0.971 75 R CA 0.378 56.464 56.100 -0.023 0.000 1.030 75 R CB -1.086 29.195 30.300 -0.032 0.000 0.932 75 R HN 0.468 nan 8.270 nan 0.000 0.477 76 T N 2.531 117.072 114.554 -0.021 0.000 2.829 76 T HA 0.022 4.371 4.350 -0.001 0.000 0.293 76 T C -0.320 174.384 174.700 0.006 0.000 0.970 76 T CA 0.096 62.184 62.100 -0.020 0.000 1.168 76 T CB 0.505 69.380 68.868 0.013 0.000 0.911 76 T HN 0.247 nan 8.240 nan 0.000 0.535 77 E N 2.477 122.686 120.200 0.014 0.000 2.283 77 E HA 0.344 4.694 4.350 -0.001 0.000 0.278 77 E C -0.474 176.207 176.600 0.135 0.000 1.027 77 E CA -0.515 55.939 56.400 0.090 0.000 0.843 77 E CB 1.705 31.505 29.700 0.167 0.000 1.062 77 E HN 0.262 nan 8.360 nan 0.000 0.401 78 V N 4.406 124.380 119.914 0.099 0.000 2.435 78 V HA 0.429 4.549 4.120 -0.001 0.000 0.290 78 V C 0.215 176.351 176.094 0.070 0.000 1.030 78 V CA -0.536 61.813 62.300 0.082 0.000 0.881 78 V CB 1.064 32.919 31.823 0.053 0.000 0.983 78 V HN 0.482 nan 8.190 nan 0.000 0.445 79 L N 3.279 124.535 121.223 0.056 0.000 2.257 79 L HA 0.895 5.234 4.340 -0.001 0.000 0.257 79 L C -0.112 176.767 176.870 0.015 0.000 1.033 79 L CA -0.521 54.333 54.840 0.023 0.000 0.835 79 L CB 2.520 44.575 42.059 -0.007 0.000 1.398 79 L HN 0.769 nan 8.230 nan 0.000 0.429 80 S N -0.739 114.962 115.700 0.002 0.000 2.564 80 S HA 0.945 5.415 4.470 -0.001 0.000 0.274 80 S C -0.467 174.128 174.600 -0.007 0.000 1.124 80 S CA -0.128 58.073 58.200 0.001 0.000 0.869 80 S CB 2.008 65.212 63.200 0.005 0.000 1.105 80 S HN 1.474 nan 8.310 nan 0.000 0.472 81 G N 1.131 109.928 108.800 -0.006 0.000 2.663 81 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.686 81 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.686 81 G C 0.106 174.998 174.900 -0.013 0.000 1.288 81 G CA 0.170 45.265 45.100 -0.009 0.000 0.836 81 G HN 1.004 nan 8.290 nan 0.000 0.584 82 Q N -0.666 119.126 119.800 -0.013 0.000 2.079 82 Q HA -0.142 4.197 4.340 -0.001 0.000 0.200 82 Q C 2.480 178.467 176.000 -0.022 0.000 0.974 82 Q CA 2.248 58.042 55.803 -0.015 0.000 0.840 82 Q CB -0.119 28.611 28.738 -0.012 0.000 0.898 82 Q HN 0.603 nan 8.270 nan 0.000 0.430 83 Q N 0.182 119.967 119.800 -0.025 0.000 2.167 83 Q HA -0.080 4.260 4.340 -0.001 0.000 0.202 83 Q C 1.717 177.691 176.000 -0.044 0.000 0.970 83 Q CA 1.763 57.547 55.803 -0.032 0.000 0.855 83 Q CB -0.444 28.276 28.738 -0.031 0.000 0.911 83 Q HN 0.462 nan 8.270 nan 0.000 0.438 84 A N 0.343 123.136 122.820 -0.046 0.000 1.902 84 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 84 A C 2.308 179.853 177.584 -0.065 0.000 1.181 84 A CA 1.890 53.888 52.037 -0.065 0.000 0.623 84 A CB -1.197 17.771 19.000 -0.055 0.000 0.818 84 A HN 0.524 nan 8.150 nan 0.000 0.443 85 A N -0.943 121.853 122.820 -0.041 0.000 1.933 85 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 85 A C 2.286 179.849 177.584 -0.035 0.000 1.175 85 A CA 1.739 53.758 52.037 -0.031 0.000 0.628 85 A CB -1.277 17.713 19.000 -0.018 0.000 0.814 85 A HN 0.622 nan 8.150 nan 0.000 0.444 86 C N -0.206 119.071 119.300 -0.037 0.000 2.440 86 C HA -0.011 4.448 4.460 -0.001 0.000 0.278 86 C C 1.146 176.108 174.990 -0.047 0.000 1.295 86 C CA -0.282 58.713 59.018 -0.038 0.000 1.738 86 C CB -1.160 26.558 27.740 -0.036 0.000 1.987 86 C HN 0.519 nan 8.230 nan 0.000 0.492 90 A N 0.137 122.946 122.820 -0.018 0.000 2.470 90 A HA 0.626 4.945 4.320 -0.001 0.000 0.251 90 A C 0.541 178.123 177.584 -0.003 0.000 1.245 90 A CA -0.156 51.872 52.037 -0.014 0.000 0.932 90 A CB -0.296 18.689 19.000 -0.025 0.000 1.037 90 A HN 0.408 nan 8.150 nan 0.000 0.522 91 L N 0.547 121.775 121.223 0.007 0.000 2.514 91 L HA -0.008 4.331 4.340 -0.001 0.000 0.280 91 L C 1.805 178.697 176.870 0.037 0.000 1.223 91 L CA 0.072 54.930 54.840 0.030 0.000 0.864 91 L CB 0.455 42.555 42.059 0.069 0.000 1.118 91 L HN 0.609 nan 8.230 nan 0.000 0.494 92 E N 1.559 121.782 120.200 0.038 0.000 2.085 92 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 92 E C 1.199 177.824 176.600 0.041 0.000 0.994 92 E CA 1.974 58.395 56.400 0.034 0.000 0.801 92 E CB 0.138 29.857 29.700 0.033 0.000 0.743 92 E HN 0.674 nan 8.360 nan 0.000 0.453 93 D N -0.174 120.258 120.400 0.052 0.000 2.317 93 D HA -0.025 4.614 4.640 -0.001 0.000 0.211 93 D C -0.079 176.256 176.300 0.058 0.000 0.966 93 D CA 0.275 54.307 54.000 0.054 0.000 0.876 93 D CB 0.129 40.964 40.800 0.058 0.000 0.927 93 D HN 0.057 nan 8.370 nan 0.000 0.519 94 V N 2.419 122.368 119.914 0.058 0.000 2.529 94 V HA -0.041 4.079 4.120 -0.001 0.000 0.292 94 V C 1.163 177.290 176.094 0.055 0.000 1.028 94 V CA 0.391 62.725 62.300 0.057 0.000 1.074 94 V CB 1.373 33.225 31.823 0.049 0.000 0.958 94 V HN 0.013 nan 8.190 nan 0.000 0.481 95 D N 2.612 123.052 120.400 0.066 0.000 2.338 95 D HA 0.083 4.723 4.640 -0.001 0.000 0.224 95 D C 0.551 176.891 176.300 0.066 0.000 0.967 95 D CA 0.728 54.772 54.000 0.072 0.000 0.896 95 D CB 0.605 41.462 40.800 0.095 0.000 1.028 95 D HN 0.616 nan 8.370 nan 0.000 0.493 96 Q N 0.614 120.451 119.800 0.061 0.000 2.375 96 Q HA 0.547 4.886 4.340 -0.001 0.000 0.271 96 Q C -0.858 175.150 176.000 0.013 0.000 1.074 96 Q CA -0.568 55.257 55.803 0.038 0.000 0.808 96 Q CB 3.475 32.236 28.738 0.037 0.000 1.327 96 Q HN -0.159 nan 8.270 nan 0.000 0.441 100 A N 1.868 124.673 122.820 -0.025 0.000 2.631 100 A HA 0.596 4.915 4.320 -0.001 0.000 0.294 100 A C 0.332 177.904 177.584 -0.020 0.000 1.156 100 A CA -0.060 51.960 52.037 -0.028 0.000 0.963 100 A CB -0.302 18.678 19.000 -0.033 0.000 1.202 100 A HN 0.690 nan 8.150 nan 0.000 0.523 101 I N 0.492 121.054 120.570 -0.014 0.000 2.696 101 I HA 0.088 4.258 4.170 -0.001 0.000 0.284 101 I C -0.016 176.094 176.117 -0.011 0.000 1.129 101 I CA 0.001 61.295 61.300 -0.009 0.000 1.410 101 I CB 1.444 39.441 38.000 -0.004 0.000 1.399 101 I HN -0.035 nan 8.210 nan 0.000 0.579 102 V N 5.236 125.147 119.914 -0.006 0.000 2.465 102 V HA 0.691 4.810 4.120 -0.001 0.000 0.279 102 V C 0.596 176.688 176.094 -0.004 0.000 1.045 102 V CA 0.227 62.524 62.300 -0.006 0.000 0.938 102 V CB 0.561 32.385 31.823 0.001 0.000 0.986 102 V HN 1.126 nan 8.190 nan 0.000 0.467 103 G N 4.196 112.991 108.800 -0.007 0.000 2.728 103 G HA2 0.152 4.112 3.960 -0.001 0.000 0.294 103 G HA3 0.152 4.112 3.960 -0.001 0.000 0.294 103 G C 0.604 175.497 174.900 -0.011 0.000 1.342 103 G CA -0.054 45.042 45.100 -0.006 0.000 0.866 103 G HN 1.456 nan 8.290 nan 0.000 0.534 104 A N -0.525 122.290 122.820 -0.009 0.000 2.168 104 A HA 0.484 4.804 4.320 -0.001 0.000 0.215 104 A C 2.740 180.323 177.584 -0.002 0.000 1.152 104 A CA 2.283 54.314 52.037 -0.009 0.000 0.716 104 A CB -0.644 18.351 19.000 -0.009 0.000 0.794 104 A HN 2.423 nan 8.150 nan 0.000 0.465 105 A N -0.362 122.458 122.820 -0.001 0.000 2.070 105 A HA 0.122 4.441 4.320 -0.001 0.000 0.220 105 A C 2.145 179.731 177.584 0.003 0.000 1.159 105 A CA 1.520 53.558 52.037 0.001 0.000 0.656 105 A CB -0.918 18.083 19.000 0.001 0.000 0.800 105 A HN 0.684 nan 8.150 nan 0.000 0.453 106 G N -0.685 108.117 108.800 0.003 0.000 2.650 106 G HA2 0.044 4.003 3.960 -0.001 0.000 0.214 106 G HA3 0.044 4.003 3.960 -0.001 0.000 0.214 106 G C 1.293 176.209 174.900 0.026 0.000 1.136 106 G CA 0.801 45.906 45.100 0.009 0.000 0.789 106 G HN 0.429 nan 8.290 nan 0.000 0.536 107 L N 0.154 121.396 121.223 0.031 0.000 1.989 107 L HA -0.007 4.333 4.340 -0.001 0.000 0.211 107 L C 2.516 179.414 176.870 0.046 0.000 1.071 107 L CA 1.517 56.394 54.840 0.062 0.000 0.749 107 L CB -0.534 41.552 42.059 0.046 0.000 0.890 107 L HN 0.121 nan 8.230 nan 0.000 0.431 108 L N -0.242 120.991 121.223 0.016 0.000 2.027 108 L HA -0.054 4.285 4.340 -0.001 0.000 0.206 108 L C -0.238 176.626 176.870 -0.011 0.000 1.074 108 L CA 1.977 56.815 54.840 -0.003 0.000 0.745 108 L CB -2.315 39.739 42.059 -0.010 0.000 0.898 108 L HN 0.204 nan 8.230 nan 0.000 0.433 109 P HA -0.105 nan 4.420 nan 0.000 0.216 109 P C 1.623 178.916 177.300 -0.011 0.000 1.150 109 P CA 1.439 64.531 63.100 -0.012 0.000 0.837 109 P CB -0.098 31.598 31.700 -0.008 0.000 0.786 110 T N -0.406 114.154 114.554 0.010 0.000 2.821 110 T HA -0.073 4.277 4.350 -0.001 0.000 0.267 110 T C 1.599 176.270 174.700 -0.048 0.000 1.046 110 T CA 0.862 62.975 62.100 0.021 0.000 1.139 110 T CB -0.692 68.247 68.868 0.118 0.000 0.871 110 T HN -0.056 nan 8.240 nan 0.000 0.454 111 L N 1.151 122.334 121.223 -0.067 0.000 2.141 111 L HA 0.166 4.505 4.340 -0.001 0.000 0.209 111 L C 2.675 179.476 176.870 -0.115 0.000 1.094 111 L CA 1.127 55.877 54.840 -0.151 0.000 0.763 111 L CB -1.308 40.682 42.059 -0.115 0.000 0.908 111 L HN 0.225 nan 8.230 nan 0.000 0.437 112 A N -0.854 121.923 122.820 -0.071 0.000 1.898 112 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 112 A C 2.491 180.041 177.584 -0.056 0.000 1.181 112 A CA 1.560 53.562 52.037 -0.059 0.000 0.620 112 A CB -0.765 18.208 19.000 -0.044 0.000 0.819 112 A HN 0.380 nan 8.150 nan 0.000 0.442 113 A N -0.028 122.760 122.820 -0.052 0.000 1.902 113 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 113 A C 2.114 179.662 177.584 -0.060 0.000 1.181 113 A CA 1.581 53.592 52.037 -0.043 0.000 0.623 113 A CB -0.610 18.371 19.000 -0.031 0.000 0.818 113 A HN 0.489 nan 8.150 nan 0.000 0.443 114 I N -0.949 119.560 120.570 -0.102 0.000 2.179 114 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 114 I C 2.753 178.808 176.117 -0.103 0.000 1.088 114 I CA 1.352 62.572 61.300 -0.134 0.000 1.357 114 I CB -0.269 37.573 38.000 -0.263 0.000 1.051 114 I HN 0.267 nan 8.210 nan 0.000 0.409 115 R N 0.483 120.923 120.500 -0.099 0.000 2.148 115 R HA -0.063 4.276 4.340 -0.001 0.000 0.227 115 R C 2.108 178.378 176.300 -0.050 0.000 1.103 115 R CA 1.249 57.304 56.100 -0.075 0.000 0.983 115 R CB -0.308 29.949 30.300 -0.071 0.000 0.874 115 R HN 0.340 nan 8.270 nan 0.000 0.451 116 A N 0.086 122.880 122.820 -0.043 0.000 2.235 116 A HA 0.170 4.490 4.320 -0.001 0.000 0.208 116 A C 1.320 178.895 177.584 -0.016 0.000 1.172 116 A CA 0.789 52.811 52.037 -0.025 0.000 0.786 116 A CB -0.103 18.885 19.000 -0.020 0.000 0.804 116 A HN 0.442 nan 8.150 nan 0.000 0.479 117 G N -0.488 108.299 108.800 -0.022 0.000 2.147 117 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.244 117 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.244 117 G C 0.042 174.947 174.900 0.008 0.000 1.005 117 G CA 0.337 45.433 45.100 -0.007 0.000 0.713 117 G HN 0.397 nan 8.290 nan 0.000 0.515 118 K N 0.691 121.091 120.400 0.000 0.000 2.202 118 K HA 0.433 4.752 4.320 -0.001 0.000 0.264 118 K C 0.759 177.370 176.600 0.019 0.000 1.010 118 K CA -0.202 56.093 56.287 0.014 0.000 0.940 118 K CB 0.334 32.838 32.500 0.006 0.000 0.983 118 K HN 0.119 nan 8.250 nan 0.000 0.475 119 T N 3.018 117.595 114.554 0.038 0.000 2.817 119 T HA 0.147 4.497 4.350 -0.001 0.000 0.295 119 T C 0.413 175.117 174.700 0.007 0.000 0.958 119 T CA -0.198 61.925 62.100 0.038 0.000 1.157 119 T CB 0.017 68.929 68.868 0.074 0.000 0.898 119 T HN 0.160 nan 8.240 nan 0.000 0.536 120 I N 5.404 125.965 120.570 -0.014 0.000 2.307 120 I HA 0.229 4.398 4.170 -0.001 0.000 0.289 120 I C 0.268 176.352 176.117 -0.055 0.000 1.021 120 I CA -0.734 60.552 61.300 -0.024 0.000 1.224 120 I CB 0.609 38.604 38.000 -0.008 0.000 1.376 120 I HN 0.511 nan 8.210 nan 0.000 0.470 121 L N 6.684 127.873 121.223 -0.056 0.000 2.363 121 L HA 0.249 4.588 4.340 -0.001 0.000 0.286 121 L C -0.018 176.809 176.870 -0.072 0.000 1.106 121 L CA -0.455 54.335 54.840 -0.083 0.000 0.859 121 L CB 0.196 42.207 42.059 -0.079 0.000 1.223 121 L HN 0.367 nan 8.230 nan 0.000 0.446 122 L N 4.308 125.477 121.223 -0.090 0.000 2.282 122 L HA 0.445 4.785 4.340 -0.001 0.000 0.287 122 L C 0.624 177.441 176.870 -0.088 0.000 1.075 122 L CA 0.378 55.173 54.840 -0.075 0.000 0.839 122 L CB 0.983 42.990 42.059 -0.086 0.000 1.219 122 L HN 0.640 nan 8.230 nan 0.000 0.434 123 A N 4.048 126.826 122.820 -0.069 0.000 2.705 123 A HA 0.385 4.704 4.320 -0.001 0.000 0.294 123 A C 0.102 177.649 177.584 -0.061 0.000 1.039 123 A CA -0.350 51.648 52.037 -0.065 0.000 1.005 123 A CB -0.510 18.455 19.000 -0.059 0.000 1.192 123 A HN 0.609 nan 8.150 nan 0.000 0.513 124 N N 0.798 119.454 118.700 -0.074 0.000 2.727 124 N HA 0.128 4.867 4.740 -0.001 0.000 0.252 124 N C 0.754 176.197 175.510 -0.113 0.000 1.283 124 N CA -0.269 52.740 53.050 -0.069 0.000 0.782 124 N CB 0.687 39.148 38.487 -0.043 0.000 1.199 124 N HN 0.381 nan 8.380 nan 0.000 0.520 125 K N 0.644 120.984 120.400 -0.101 0.000 2.148 125 K HA -0.049 4.270 4.320 -0.001 0.000 0.204 125 K C 0.639 177.164 176.600 -0.124 0.000 1.050 125 K CA 1.147 57.359 56.287 -0.124 0.000 0.942 125 K CB 0.146 32.615 32.500 -0.051 0.000 0.724 125 K HN 0.204 nan 8.250 nan 0.000 0.446 126 E N 1.361 121.511 120.200 -0.082 0.000 2.153 126 E HA -0.104 4.245 4.350 -0.001 0.000 0.194 126 E C 1.934 178.474 176.600 -0.100 0.000 0.988 126 E CA 1.400 57.761 56.400 -0.064 0.000 0.811 126 E CB -0.020 29.660 29.700 -0.034 0.000 0.746 126 E HN 0.283 nan 8.360 nan 0.000 0.466 127 S N 0.182 115.797 115.700 -0.141 0.000 2.357 127 S HA -0.074 4.396 4.470 -0.001 0.000 0.221 127 S C 1.691 176.073 174.600 -0.363 0.000 1.031 127 S CA 0.614 58.718 58.200 -0.160 0.000 0.982 127 S CB -0.175 62.980 63.200 -0.075 0.000 0.853 127 S HN 0.166 nan 8.310 nan 0.000 0.458 128 L N 1.870 122.708 121.223 -0.642 0.000 2.093 128 L HA 0.058 4.397 4.340 -0.001 0.000 0.208 128 L C 2.118 178.753 176.870 -0.391 0.000 1.085 128 L CA 1.456 55.777 54.840 -0.866 0.000 0.755 128 L CB -0.846 40.693 42.059 -0.867 0.000 0.904 128 L HN 0.109 nan 8.230 nan 0.000 0.435 129 V N -0.942 118.857 119.914 -0.192 0.000 2.295 129 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 129 V C 2.551 178.627 176.094 -0.030 0.000 1.049 129 V CA 2.241 64.534 62.300 -0.012 0.000 1.024 129 V CB -0.784 31.053 31.823 0.024 0.000 0.648 129 V HN 0.585 nan 8.190 nan 0.000 0.447 130 T N -3.030 111.478 114.554 -0.076 0.000 3.055 130 T HA -0.126 4.224 4.350 -0.001 0.000 0.265 130 T C 1.614 176.267 174.700 -0.079 0.000 1.111 130 T CA 1.500 63.568 62.100 -0.053 0.000 1.118 130 T CB -0.210 68.635 68.868 -0.038 0.000 0.909 130 T HN 0.572 nan 8.240 nan 0.000 0.501 131 C N -0.350 118.869 119.300 -0.134 0.000 3.097 131 C HA 0.542 5.002 4.460 -0.001 0.000 0.335 131 C C 2.085 176.915 174.990 -0.268 0.000 1.283 131 C CA 0.231 59.177 59.018 -0.120 0.000 1.778 131 C CB -1.017 26.736 27.740 0.022 0.000 2.365 131 C HN 0.783 nan 8.230 nan 0.000 0.627 132 G N 1.798 110.294 108.800 -0.507 0.000 2.685 132 G HA2 -0.463 3.496 3.960 -0.001 0.000 0.329 132 G HA3 -0.463 3.496 3.960 -0.001 0.000 0.329 132 G C 1.096 175.277 174.900 -1.200 0.000 1.271 132 G CA 1.303 45.677 45.100 -1.210 0.000 1.003 132 G HN 0.516 nan 8.290 nan 0.000 0.549 133 R N 0.746 120.517 120.500 -1.215 0.000 2.105 133 R HA 0.125 4.464 4.340 -0.001 0.000 0.239 133 R C 2.754 178.897 176.300 -0.261 0.000 1.135 133 R CA 2.478 58.213 56.100 -0.608 0.000 0.967 133 R CB -0.935 29.202 30.300 -0.272 0.000 0.861 133 R HN 0.622 nan 8.270 nan 0.000 0.442 134 L N -0.577 120.514 121.223 -0.221 0.000 2.079 134 L HA -0.078 4.262 4.340 -0.001 0.000 0.210 134 L C 1.462 178.291 176.870 -0.068 0.000 1.081 134 L CA 0.656 55.429 54.840 -0.113 0.000 0.752 134 L CB -0.515 41.488 42.059 -0.093 0.000 0.896 134 L HN 0.126 nan 8.230 nan 0.000 0.433 138 A N 1.254 124.007 122.820 -0.112 0.000 1.933 138 A HA -0.076 4.243 4.320 -0.001 0.000 0.218 138 A C 2.237 179.729 177.584 -0.154 0.000 1.175 138 A CA 1.827 53.768 52.037 -0.160 0.000 0.628 138 A CB -0.550 18.300 19.000 -0.250 0.000 0.814 138 A HN 0.140 nan 8.150 nan 0.000 0.444 139 V N 0.040 119.871 119.914 -0.139 0.000 2.358 139 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 139 V C 2.524 178.618 176.094 -0.001 0.000 1.047 139 V CA 2.312 64.577 62.300 -0.059 0.000 1.035 139 V CB -0.580 31.265 31.823 0.037 0.000 0.658 139 V HN 0.651 nan 8.190 nan 0.000 0.452 140 K N -0.215 120.170 120.400 -0.024 0.000 2.057 140 K HA -0.239 4.080 4.320 -0.001 0.000 0.206 140 K C 2.310 178.824 176.600 -0.143 0.000 1.050 140 K CA 1.723 57.889 56.287 -0.202 0.000 0.935 140 K CB -0.117 32.080 32.500 -0.505 0.000 0.715 140 K HN 0.501 nan 8.250 nan 0.000 0.439 141 Q N 0.772 120.506 119.800 -0.110 0.000 2.124 141 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 141 Q C 0.657 176.619 176.000 -0.065 0.000 0.977 141 Q CA 1.413 57.165 55.803 -0.086 0.000 0.850 141 Q CB 0.018 28.709 28.738 -0.078 0.000 0.901 141 Q HN 0.324 nan 8.270 nan 0.000 0.429 142 S N -0.973 114.691 115.700 -0.060 0.000 2.738 142 S HA 0.244 4.713 4.470 -0.001 0.000 0.284 142 S C 0.277 174.865 174.600 -0.020 0.000 1.146 142 S CA -0.772 57.402 58.200 -0.043 0.000 0.997 142 S CB 1.055 64.222 63.200 -0.054 0.000 1.081 142 S HN 0.212 nan 8.310 nan 0.000 0.553 143 K N 0.412 120.808 120.400 -0.007 0.000 2.522 143 K HA 0.302 4.621 4.320 -0.001 0.000 0.194 143 K C 0.437 177.058 176.600 0.035 0.000 1.026 143 K CA 0.112 56.410 56.287 0.017 0.000 1.119 143 K CB -0.214 32.298 32.500 0.019 0.000 0.856 143 K HN 0.623 nan 8.250 nan 0.000 0.513 144 A N 1.506 124.338 122.820 0.021 0.000 2.340 144 A HA 0.210 4.529 4.320 -0.001 0.000 0.268 144 A C -0.375 177.245 177.584 0.059 0.000 1.100 144 A CA -0.302 51.750 52.037 0.025 0.000 0.803 144 A CB 0.605 19.594 19.000 -0.018 0.000 1.043 144 A HN 0.196 nan 8.150 nan 0.000 0.488 145 Q N 1.782 121.621 119.800 0.064 0.000 2.322 145 Q HA 0.593 4.933 4.340 -0.001 0.000 0.265 145 Q C -1.532 174.467 176.000 -0.001 0.000 0.985 145 Q CA -0.186 55.659 55.803 0.070 0.000 0.849 145 Q CB 1.028 29.838 28.738 0.120 0.000 1.274 145 Q HN 0.658 nan 8.270 nan 0.000 0.449 146 L N 4.987 126.197 121.223 -0.023 0.000 2.331 146 L HA 0.397 4.736 4.340 -0.001 0.000 0.278 146 L C -0.569 176.157 176.870 -0.241 0.000 1.106 146 L CA -0.446 54.341 54.840 -0.088 0.000 0.824 146 L CB 0.582 42.606 42.059 -0.057 0.000 1.142 146 L HN 0.618 nan 8.230 nan 0.000 0.443 147 L N 5.764 126.800 121.223 -0.311 0.000 2.388 147 L HA 0.383 4.722 4.340 -0.001 0.000 0.267 147 L C -2.331 174.284 176.870 -0.424 0.000 0.995 147 L CA -1.923 52.576 54.840 -0.567 0.000 0.864 147 L CB 1.868 43.627 42.059 -0.500 0.000 1.216 147 L HN 0.316 nan 8.230 nan 0.000 0.430 148 P HA 0.028 nan 4.420 nan 0.000 0.266 148 P C 0.626 177.815 177.300 -0.184 0.000 1.215 148 P CA -0.021 62.937 63.100 -0.237 0.000 0.763 148 P CB 1.290 32.930 31.700 -0.100 0.000 0.806 149 V N 2.376 122.218 119.914 -0.119 0.000 2.825 149 V HA -0.024 4.095 4.120 -0.001 0.000 0.246 149 V C 0.597 176.658 176.094 -0.056 0.000 1.068 149 V CA 0.928 63.176 62.300 -0.088 0.000 1.088 149 V CB -0.628 31.147 31.823 -0.080 0.000 0.733 149 V HN 0.492 nan 8.190 nan 0.000 0.468 150 D N 0.726 121.115 120.400 -0.018 0.000 2.583 150 D HA -0.064 4.575 4.640 -0.001 0.000 0.232 150 D C 1.433 177.710 176.300 -0.038 0.000 1.128 150 D CA 0.721 54.716 54.000 -0.008 0.000 0.859 150 D CB 1.164 42.051 40.800 0.144 0.000 1.169 150 D HN 0.138 nan 8.370 nan 0.000 0.481 151 S N 2.287 117.911 115.700 -0.127 0.000 2.392 151 S HA -0.262 4.208 4.470 -0.001 0.000 0.232 151 S C 1.426 175.996 174.600 -0.051 0.000 1.041 151 S CA 1.681 59.814 58.200 -0.111 0.000 1.026 151 S CB 0.147 63.259 63.200 -0.147 0.000 0.845 151 S HN 0.404 nan 8.310 nan 0.000 0.465 152 E N -0.054 120.083 120.200 -0.106 0.000 2.033 152 E HA -0.002 4.347 4.350 -0.001 0.000 0.189 152 E C 1.885 178.397 176.600 -0.146 0.000 0.979 152 E CA 1.503 57.815 56.400 -0.147 0.000 0.802 152 E CB -0.388 29.129 29.700 -0.304 0.000 0.763 152 E HN 0.751 nan 8.360 nan 0.000 0.449 153 H N -0.002 119.124 119.070 0.093 0.000 2.457 153 H HA 0.014 4.569 4.556 -0.001 0.000 0.294 153 H C 1.847 177.291 175.328 0.193 0.000 1.064 153 H CA 1.130 57.321 56.048 0.238 0.000 1.330 153 H CB 0.020 29.887 29.762 0.175 0.000 1.395 153 H HN 0.102 nan 8.280 nan 0.000 0.541 154 N N 0.933 119.703 118.700 0.118 0.000 2.106 154 N HA -0.150 4.589 4.740 -0.001 0.000 0.188 154 N C 2.054 177.558 175.510 -0.010 0.000 1.029 154 N CA 1.113 54.146 53.050 -0.028 0.000 0.848 154 N CB -0.039 38.374 38.487 -0.124 0.000 1.007 154 N HN 0.391 nan 8.380 nan 0.000 0.423 155 A N 1.319 124.147 122.820 0.014 0.000 1.902 155 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 155 A C 2.324 179.913 177.584 0.008 0.000 1.181 155 A CA 0.893 52.950 52.037 0.034 0.000 0.623 155 A CB -0.594 18.460 19.000 0.089 0.000 0.818 155 A HN 0.353 nan 8.150 nan 0.000 0.443 156 I N -2.019 118.534 120.570 -0.029 0.000 2.226 156 I HA -0.223 3.947 4.170 -0.001 0.000 0.245 156 I C 2.320 178.345 176.117 -0.152 0.000 1.100 156 I CA 1.544 62.726 61.300 -0.197 0.000 1.374 156 I CB -0.311 37.411 38.000 -0.463 0.000 1.057 156 I HN 0.461 nan 8.210 nan 0.000 0.413 157 F N 1.564 121.450 119.950 -0.106 0.000 2.102 157 F HA -0.278 4.248 4.527 -0.001 0.000 0.298 157 F C 2.657 178.442 175.800 -0.026 0.000 1.105 157 F CA 1.767 59.755 58.000 -0.019 0.000 1.239 157 F CB -0.296 38.706 39.000 0.003 0.000 0.991 157 F HN 0.024 nan 8.300 nan 0.000 0.474 158 Q N -0.588 119.303 119.800 0.153 0.000 2.234 158 Q HA -0.152 4.187 4.340 -0.001 0.000 0.206 158 Q C 1.847 177.879 176.000 0.054 0.000 0.980 158 Q CA 1.584 57.467 55.803 0.133 0.000 0.869 158 Q CB -0.248 28.555 28.738 0.108 0.000 0.912 158 Q HN 0.314 nan 8.270 nan 0.000 0.436 159 S N 0.006 115.711 115.700 0.009 0.000 2.605 159 S HA 0.197 4.666 4.470 -0.001 0.000 0.217 159 S C 0.304 174.931 174.600 0.046 0.000 0.958 159 S CA -0.048 58.169 58.200 0.030 0.000 0.919 159 S CB 0.253 63.464 63.200 0.019 0.000 0.780 159 S HN 0.151 nan 8.310 nan 0.000 0.507 160 L N 2.676 123.865 121.223 -0.056 0.000 2.334 160 L HA 0.488 4.828 4.340 -0.001 0.000 0.272 160 L C -2.204 174.651 176.870 -0.026 0.000 1.020 160 L CA -2.542 52.261 54.840 -0.062 0.000 0.812 160 L CB 1.318 43.248 42.059 -0.215 0.000 1.264 160 L HN -0.044 nan 8.230 nan 0.000 0.439 161 P HA 0.090 nan 4.420 nan 0.000 0.274 161 P C -0.376 176.924 177.300 0.000 0.000 1.246 161 P CA -0.408 62.718 63.100 0.045 0.000 0.795 161 P CB 0.841 32.601 31.700 0.101 0.000 1.006 162 Q N 0.648 120.476 119.800 0.046 0.000 2.124 162 Q HA -0.120 4.219 4.340 -0.001 0.000 0.202 162 Q C -0.688 175.418 176.000 0.177 0.000 0.977 162 Q CA 2.087 57.951 55.803 0.101 0.000 0.850 162 Q CB -1.665 27.201 28.738 0.214 0.000 0.901 162 Q HN 0.503 nan 8.270 nan 0.000 0.429 163 P HA -0.169 nan 4.420 nan 0.000 0.218 163 P C 1.125 178.505 177.300 0.133 0.000 1.148 163 P CA 1.127 64.323 63.100 0.160 0.000 0.822 163 P CB -0.049 31.718 31.700 0.111 0.000 0.784 164 I N -0.867 119.743 120.570 0.066 0.000 2.333 164 I HA -0.144 4.025 4.170 -0.001 0.000 0.246 164 I C 2.246 178.365 176.117 0.004 0.000 1.106 164 I CA 1.406 62.730 61.300 0.040 0.000 1.411 164 I CB -1.550 36.452 38.000 0.002 0.000 1.082 164 I HN 0.071 nan 8.210 nan 0.000 0.420 165 Q N 0.037 119.750 119.800 -0.146 0.000 2.135 165 Q HA -0.210 4.129 4.340 -0.001 0.000 0.204 165 Q C 1.879 177.860 176.000 -0.032 0.000 0.981 165 Q CA 1.310 56.908 55.803 -0.341 0.000 0.856 165 Q CB -0.095 28.276 28.738 -0.611 0.000 0.902 165 Q HN 0.583 nan 8.270 nan 0.000 0.425 166 H N -1.211 117.979 119.070 0.200 0.000 2.553 166 H HA 0.170 4.725 4.556 -0.001 0.000 0.265 166 H C 0.270 175.725 175.328 0.212 0.000 0.964 166 H CA 0.450 56.654 56.048 0.260 0.000 1.156 166 H CB 0.405 30.310 29.762 0.239 0.000 1.411 166 H HN 0.218 nan 8.280 nan 0.000 0.558 167 N N 0.872 119.735 118.700 0.271 0.000 2.687 167 N HA 0.016 4.756 4.740 -0.001 0.000 0.275 167 N C -1.175 174.425 175.510 0.150 0.000 1.789 167 N CA -0.234 52.981 53.050 0.275 0.000 0.806 167 N CB 0.467 39.112 38.487 0.263 0.000 1.256 167 N HN -0.044 nan 8.380 nan 0.000 0.500 168 L N 1.269 122.528 121.223 0.060 0.000 2.433 168 L HA 0.332 4.671 4.340 -0.001 0.000 0.275 168 L C 1.348 177.902 176.870 -0.527 0.000 1.128 168 L CA 1.465 56.248 54.840 -0.094 0.000 0.875 168 L CB 0.344 42.407 42.059 0.005 0.000 1.171 168 L HN 0.610 nan 8.230 nan 0.000 0.463 169 G N 3.362 111.886 108.800 -0.461 0.000 2.213 169 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.236 169 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.236 169 G C 0.419 174.990 174.900 -0.548 0.000 0.991 169 G CA 0.531 45.265 45.100 -0.610 0.000 0.629 169 G HN 0.621 nan 8.290 nan 0.000 0.517 170 Y N 0.058 120.413 120.300 0.091 0.000 2.512 170 Y HA 0.730 5.279 4.550 -0.000 0.000 0.268 170 Y C 1.853 177.798 175.900 0.075 0.000 1.102 170 Y CA -0.351 57.799 58.100 0.082 0.000 1.261 170 Y CB -0.465 38.039 38.460 0.075 0.000 1.250 170 Y HN 0.563 nan 8.280 nan 0.000 0.506 171 A N 1.171 124.087 122.820 0.160 0.000 2.366 171 A HA 0.132 4.451 4.320 -0.001 0.000 0.249 171 A C -0.104 177.528 177.584 0.081 0.000 1.084 171 A CA -0.188 51.921 52.037 0.120 0.000 0.794 171 A CB -0.040 19.024 19.000 0.107 0.000 1.034 171 A HN 0.291 nan 8.150 nan 0.000 0.491 172 D N 1.480 121.921 120.400 0.067 0.000 2.249 172 D HA 0.296 4.935 4.640 -0.001 0.000 0.246 172 D C 0.908 177.222 176.300 0.023 0.000 1.114 172 D CA -0.252 53.774 54.000 0.043 0.000 0.854 172 D CB 0.903 41.728 40.800 0.042 0.000 1.132 172 D HN 0.473 nan 8.370 nan 0.000 0.461 173 L N 3.224 124.447 121.223 0.000 0.000 2.027 173 L HA -0.120 4.220 4.340 -0.001 0.000 0.206 173 L C 2.420 179.268 176.870 -0.037 0.000 1.074 173 L CA 0.994 55.813 54.840 -0.035 0.000 0.745 173 L CB -0.273 41.746 42.059 -0.066 0.000 0.898 173 L HN 0.566 nan 8.230 nan 0.000 0.433 174 E N -0.001 120.184 120.200 -0.025 0.000 2.110 174 E HA -0.270 4.080 4.350 -0.001 0.000 0.193 174 E C 2.191 178.793 176.600 0.003 0.000 0.988 174 E CA 1.149 57.538 56.400 -0.018 0.000 0.804 174 E CB 0.085 29.778 29.700 -0.013 0.000 0.745 174 E HN 0.455 nan 8.360 nan 0.000 0.458 175 Q N -0.148 119.661 119.800 0.014 0.000 2.167 175 Q HA -0.025 4.314 4.340 -0.001 0.000 0.202 175 Q C 1.134 177.155 176.000 0.035 0.000 0.970 175 Q CA 0.886 56.705 55.803 0.026 0.000 0.855 175 Q CB 0.204 28.960 28.738 0.031 0.000 0.911 175 Q HN 0.252 nan 8.270 nan 0.000 0.438 176 N N -0.818 117.903 118.700 0.036 0.000 2.313 176 N HA 0.051 4.791 4.740 -0.001 0.000 0.207 176 N C 0.398 175.961 175.510 0.089 0.000 1.141 176 N CA 0.817 53.902 53.050 0.058 0.000 0.830 176 N CB 1.231 39.750 38.487 0.053 0.000 1.008 176 N HN 0.356 nan 8.380 nan 0.000 0.481 177 G N 0.159 108.999 108.800 0.066 0.000 2.159 177 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.256 177 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.256 177 G C 0.062 174.985 174.900 0.038 0.000 0.977 177 G CA -0.028 45.137 45.100 0.108 0.000 0.652 177 G HN 0.205 nan 8.290 nan 0.000 0.531 178 V N 1.093 120.935 119.914 -0.120 0.000 2.432 178 V HA 0.362 4.481 4.120 -0.001 0.000 0.271 178 V C 1.634 177.608 176.094 -0.199 0.000 1.046 178 V CA 0.117 62.217 62.300 -0.332 0.000 0.945 178 V CB 1.502 33.102 31.823 -0.372 0.000 0.992 178 V HN 0.106 nan 8.190 nan 0.000 0.471 179 V N 3.735 123.528 119.914 -0.201 0.000 2.426 179 V HA 0.080 4.199 4.120 -0.001 0.000 0.242 179 V C 0.869 176.880 176.094 -0.138 0.000 1.036 179 V CA 1.538 63.762 62.300 -0.126 0.000 1.044 179 V CB 0.446 32.215 31.823 -0.089 0.000 0.688 179 V HN 0.978 nan 8.190 nan 0.000 0.462 180 S N -1.651 113.940 115.700 -0.182 0.000 2.611 180 S HA 0.622 5.092 4.470 -0.001 0.000 0.268 180 S C -1.244 173.229 174.600 -0.210 0.000 1.156 180 S CA -0.730 57.370 58.200 -0.166 0.000 0.817 180 S CB 1.963 65.093 63.200 -0.115 0.000 1.122 180 S HN 0.051 nan 8.310 nan 0.000 0.466 181 I N 1.236 121.694 120.570 -0.187 0.000 2.378 181 I HA 0.363 4.532 4.170 -0.001 0.000 0.291 181 I C -1.117 174.916 176.117 -0.139 0.000 0.992 181 I CA -0.811 60.364 61.300 -0.209 0.000 1.154 181 I CB 1.529 39.386 38.000 -0.238 0.000 1.315 181 I HN 0.504 nan 8.210 nan 0.000 0.448 182 L N 7.209 128.354 121.223 -0.131 0.000 2.287 182 L HA 0.294 4.633 4.340 -0.001 0.000 0.280 182 L C -0.428 176.405 176.870 -0.061 0.000 1.055 182 L CA -0.553 54.237 54.840 -0.084 0.000 0.863 182 L CB 0.952 42.955 42.059 -0.093 0.000 1.245 182 L HN 0.418 nan 8.230 nan 0.000 0.432 183 L N 4.581 125.786 121.223 -0.030 0.000 2.325 183 L HA 0.359 4.699 4.340 -0.001 0.000 0.284 183 L C 0.526 177.406 176.870 0.017 0.000 1.089 183 L CA 0.361 55.191 54.840 -0.017 0.000 0.836 183 L CB 0.796 42.864 42.059 0.014 0.000 1.184 183 L HN 0.595 nan 8.230 nan 0.000 0.444 184 T N 0.923 115.494 114.554 0.029 0.000 2.918 184 T HA 0.833 5.182 4.350 -0.001 0.000 0.286 184 T C 0.451 175.199 174.700 0.081 0.000 1.026 184 T CA -0.167 61.983 62.100 0.084 0.000 1.031 184 T CB 1.885 70.829 68.868 0.127 0.000 1.046 184 T HN 0.838 nan 8.240 nan 0.000 0.479 185 G N 0.133 108.993 108.800 0.100 0.000 3.771 185 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.221 185 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.221 185 G C 0.894 175.856 174.900 0.103 0.000 0.897 185 G CA 0.626 45.787 45.100 0.102 0.000 1.034 185 G HN 1.106 nan 8.290 nan 0.000 0.720 186 S N 0.200 115.985 115.700 0.143 0.000 2.368 186 S HA 0.287 4.756 4.470 -0.001 0.000 0.225 186 S C 2.336 176.977 174.600 0.068 0.000 1.030 186 S CA 2.414 60.719 58.200 0.174 0.000 0.999 186 S CB -0.267 63.181 63.200 0.414 0.000 0.844 186 S HN 2.264 nan 8.310 nan 0.000 0.459 187 G N 0.136 108.926 108.800 -0.016 0.000 2.175 187 G HA2 0.190 4.150 3.960 -0.001 0.000 0.244 187 G HA3 0.190 4.150 3.960 -0.001 0.000 0.244 187 G C 1.393 176.311 174.900 0.031 0.000 0.982 187 G CA 0.408 45.475 45.100 -0.055 0.000 0.641 187 G HN 1.958 nan 8.290 nan 0.000 0.527 188 G N -0.393 108.349 108.800 -0.095 0.000 2.828 188 G HA2 0.158 4.118 3.960 -0.001 0.000 0.463 188 G HA3 0.158 4.118 3.960 -0.001 0.000 0.463 188 G C -0.731 173.938 174.900 -0.384 0.000 1.394 188 G CA 0.326 45.237 45.100 -0.315 0.000 0.862 188 G HN 0.861 nan 8.290 nan 0.000 0.540 189 P HA 0.066 nan 4.420 nan 0.000 0.229 189 P C 1.021 178.126 177.300 -0.325 0.000 1.160 189 P CA 1.261 64.042 63.100 -0.532 0.000 0.777 189 P CB -0.051 31.203 31.700 -0.743 0.000 0.814 190 F N -0.657 119.255 119.950 -0.064 0.000 2.684 190 F HA 0.384 4.911 4.527 -0.001 0.000 0.298 190 F C 2.377 178.179 175.800 0.003 0.000 1.120 190 F CA -0.863 57.101 58.000 -0.061 0.000 1.332 190 F CB -0.162 38.755 39.000 -0.138 0.000 0.986 190 F HN -0.232 nan 8.300 nan 0.000 0.524 191 R N 1.538 122.136 120.500 0.164 0.000 2.105 191 R HA -0.162 4.178 4.340 -0.001 0.000 0.239 191 R C 1.110 177.476 176.300 0.109 0.000 1.135 191 R CA 1.811 58.022 56.100 0.184 0.000 0.967 191 R CB -0.003 30.384 30.300 0.144 0.000 0.861 191 R HN 0.380 nan 8.270 nan 0.000 0.442 192 E N -0.511 119.738 120.200 0.082 0.000 2.498 192 E HA 0.079 4.428 4.350 -0.001 0.000 0.203 192 E C -0.589 176.035 176.600 0.039 0.000 1.013 192 E CA -0.184 56.245 56.400 0.048 0.000 0.927 192 E CB 1.052 30.772 29.700 0.033 0.000 1.012 192 E HN 0.171 nan 8.360 nan 0.000 0.482 193 T N 3.518 118.108 114.554 0.061 0.000 2.888 193 T HA 0.088 4.438 4.350 -0.001 0.000 0.301 193 T C -2.382 172.309 174.700 -0.015 0.000 1.001 193 T CA -1.102 61.010 62.100 0.019 0.000 1.147 193 T CB 0.554 69.425 68.868 0.005 0.000 0.931 193 T HN -0.057 nan 8.240 nan 0.000 0.541 194 P HA 0.057 nan 4.420 nan 0.000 0.261 194 P C 1.002 178.273 177.300 -0.048 0.000 1.173 194 P CA 0.058 63.137 63.100 -0.034 0.000 0.760 194 P CB 0.362 32.042 31.700 -0.034 0.000 0.783 195 L N 2.647 123.842 121.223 -0.046 0.000 2.051 195 L HA -0.266 4.074 4.340 -0.001 0.000 0.214 195 L C 2.326 179.166 176.870 -0.049 0.000 1.076 195 L CA 1.825 56.634 54.840 -0.053 0.000 0.758 195 L CB -0.377 41.652 42.059 -0.049 0.000 0.890 195 L HN 0.386 nan 8.230 nan 0.000 0.433 196 R N -0.440 120.035 120.500 -0.043 0.000 2.235 196 R HA -0.107 4.233 4.340 -0.001 0.000 0.213 196 R C 1.377 177.647 176.300 -0.049 0.000 1.059 196 R CA 0.821 56.897 56.100 -0.039 0.000 0.997 196 R CB -0.063 30.218 30.300 -0.031 0.000 0.884 196 R HN 0.335 nan 8.270 nan 0.000 0.462 197 D N -0.302 120.057 120.400 -0.068 0.000 2.348 197 D HA -0.013 4.627 4.640 -0.001 0.000 0.211 197 D C 1.517 177.729 176.300 -0.147 0.000 0.998 197 D CA 0.376 54.318 54.000 -0.097 0.000 0.873 197 D CB 0.144 40.880 40.800 -0.106 0.000 0.925 197 D HN 0.191 nan 8.370 nan 0.000 0.524 198 L N 0.770 121.915 121.223 -0.130 0.000 2.081 198 L HA -0.191 4.148 4.340 -0.001 0.000 0.212 198 L C 2.316 179.153 176.870 -0.055 0.000 1.080 198 L CA 1.224 55.979 54.840 -0.141 0.000 0.754 198 L CB -0.419 41.653 42.059 0.022 0.000 0.893 198 L HN 0.025 nan 8.230 nan 0.000 0.433 199 A N -0.584 122.224 122.820 -0.019 0.000 2.121 199 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 199 A C 1.430 179.020 177.584 0.010 0.000 1.154 199 A CA 1.389 53.437 52.037 0.017 0.000 0.679 199 A CB -0.752 18.247 19.000 -0.000 0.000 0.795 199 A HN 0.517 nan 8.150 nan 0.000 0.458 203 P HA -0.053 nan 4.420 nan 0.000 0.216 203 P C 0.922 178.224 177.300 0.004 0.000 1.153 203 P CA 1.295 64.223 63.100 -0.286 0.000 0.858 203 P CB -0.061 31.325 31.700 -0.523 0.000 0.789 204 D N -1.070 119.334 120.400 0.008 0.000 2.144 204 D HA -0.133 4.506 4.640 -0.001 0.000 0.200 204 D C 2.095 178.444 176.300 0.082 0.000 0.978 204 D CA 1.020 55.042 54.000 0.036 0.000 0.833 204 D CB -0.537 40.274 40.800 0.020 0.000 0.961 204 D HN 0.306 nan 8.370 nan 0.000 0.470 205 Q N 0.168 120.048 119.800 0.134 0.000 2.119 205 Q HA -0.036 4.303 4.340 -0.001 0.000 0.201 205 Q C 2.149 178.276 176.000 0.211 0.000 0.972 205 Q CA 1.329 57.256 55.803 0.206 0.000 0.847 205 Q CB -0.072 28.825 28.738 0.266 0.000 0.903 205 Q HN 0.217 nan 8.270 nan 0.000 0.433 206 A N -0.004 122.993 122.820 0.295 0.000 1.969 206 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 206 A C 2.069 179.659 177.584 0.010 0.000 1.169 206 A CA 0.957 53.067 52.037 0.122 0.000 0.635 206 A CB -0.466 18.825 19.000 0.486 0.000 0.810 206 A HN 0.468 nan 8.150 nan 0.000 0.445 207 C N -0.663 118.685 119.300 0.080 0.000 2.618 207 C HA 0.196 4.656 4.460 -0.001 0.000 0.264 207 C C 1.337 176.359 174.990 0.053 0.000 1.334 207 C CA -0.375 58.684 59.018 0.069 0.000 1.731 207 C CB -1.361 26.423 27.740 0.073 0.000 1.852 207 C HN 0.374 nan 8.230 nan 0.000 0.566 208 R N 1.439 121.952 120.500 0.023 0.000 2.870 208 R HA 0.124 4.463 4.340 -0.001 0.000 0.254 208 R C -0.104 176.213 176.300 0.028 0.000 1.392 208 R CA -0.169 55.953 56.100 0.036 0.000 1.322 208 R CB -0.313 30.005 30.300 0.030 0.000 1.205 208 R HN 0.489 nan 8.270 nan 0.000 0.597 209 H N 3.122 122.193 119.070 0.002 0.000 2.764 209 H HA 0.064 4.620 4.556 -0.001 0.000 0.341 209 H C -1.442 173.893 175.328 0.013 0.000 1.072 209 H CA -2.076 53.983 56.048 0.018 0.000 1.444 209 H CB 1.435 31.269 29.762 0.120 0.000 1.458 209 H HN 0.273 nan 8.280 nan 0.000 0.572 210 P HA -0.111 nan 4.420 nan 0.000 0.218 210 P C 0.570 177.903 177.300 0.054 0.000 1.148 210 P CA 1.221 64.414 63.100 0.156 0.000 0.822 210 P CB 0.674 32.446 31.700 0.120 0.000 0.784 211 N N -2.830 115.856 118.700 -0.023 0.000 2.557 211 N HA 0.030 4.770 4.740 -0.001 0.000 0.217 211 N C 0.198 175.425 175.510 -0.472 0.000 1.062 211 N CA 0.334 53.181 53.050 -0.338 0.000 0.863 211 N CB -0.158 38.033 38.487 -0.495 0.000 1.390 211 N HN 0.170 nan 8.380 nan 0.000 0.445 212 W N 1.688 122.721 121.300 -0.446 0.000 2.448 212 W HA 0.504 5.164 4.660 -0.001 0.000 0.339 212 W C 0.387 176.854 176.519 -0.087 0.000 1.124 212 W CA -0.244 56.939 57.345 -0.269 0.000 1.262 212 W CB 1.093 30.346 29.460 -0.344 0.000 1.251 212 W HN -0.269 nan 8.180 nan 0.000 0.597 216 R N -0.199 120.333 120.500 0.053 0.000 2.075 216 R HA -0.007 4.333 4.340 -0.001 0.000 0.232 216 R C 2.456 178.808 176.300 0.087 0.000 1.126 216 R CA 1.117 57.258 56.100 0.068 0.000 0.963 216 R CB -0.071 30.260 30.300 0.053 0.000 0.858 216 R HN 0.384 nan 8.270 nan 0.000 0.435 217 K N 1.282 121.724 120.400 0.070 0.000 2.009 217 K HA -0.152 4.168 4.320 -0.001 0.000 0.210 217 K C 1.951 178.594 176.600 0.071 0.000 1.049 217 K CA 1.236 57.568 56.287 0.075 0.000 0.929 217 K CB -0.298 32.231 32.500 0.049 0.000 0.714 217 K HN 0.130 nan 8.250 nan 0.000 0.440 218 I N 1.335 121.932 120.570 0.045 0.000 2.394 218 I HA -0.173 3.997 4.170 -0.001 0.000 0.251 218 I C 1.689 177.834 176.117 0.047 0.000 1.136 218 I CA 1.119 62.432 61.300 0.023 0.000 1.425 218 I CB -0.559 37.429 38.000 -0.020 0.000 1.079 218 I HN 0.060 nan 8.210 nan 0.000 0.425 219 S N 0.214 115.960 115.700 0.076 0.000 2.383 219 S HA -0.096 4.373 4.470 -0.001 0.000 0.227 219 S C 2.106 176.766 174.600 0.100 0.000 1.026 219 S CA 1.090 59.346 58.200 0.094 0.000 0.981 219 S CB -0.212 63.050 63.200 0.103 0.000 0.818 219 S HN 0.319 nan 8.310 nan 0.000 0.472 220 V N 2.509 122.521 119.914 0.164 0.000 2.307 220 V HA -0.163 3.956 4.120 -0.001 0.000 0.245 220 V C 2.048 178.259 176.094 0.194 0.000 1.045 220 V CA 1.748 64.204 62.300 0.261 0.000 1.024 220 V CB -0.719 31.313 31.823 0.348 0.000 0.651 220 V HN 0.342 nan 8.190 nan 0.000 0.449 221 D N -0.129 120.343 120.400 0.120 0.000 2.182 221 D HA -0.161 4.478 4.640 -0.001 0.000 0.201 221 D C 2.390 178.731 176.300 0.067 0.000 0.986 221 D CA 1.770 55.816 54.000 0.076 0.000 0.847 221 D CB -0.243 40.584 40.800 0.045 0.000 0.942 221 D HN 0.469 nan 8.370 nan 0.000 0.467 222 S N -0.143 115.589 115.700 0.054 0.000 2.383 222 S HA -0.061 4.409 4.470 -0.001 0.000 0.227 222 S C 2.023 176.638 174.600 0.027 0.000 1.026 222 S CA 1.250 59.463 58.200 0.021 0.000 0.981 222 S CB -0.056 63.163 63.200 0.032 0.000 0.818 222 S HN 0.211 nan 8.310 nan 0.000 0.472 223 A N 1.031 123.893 122.820 0.069 0.000 1.930 223 A HA 0.105 4.424 4.320 -0.001 0.000 0.217 223 A C 1.709 179.601 177.584 0.514 0.000 1.175 223 A CA 1.591 53.727 52.037 0.164 0.000 0.627 223 A CB -1.362 17.718 19.000 0.134 0.000 0.815 223 A HN 0.749 nan 8.150 nan 0.000 0.443 228 K N 0.972 121.374 120.400 0.003 0.000 2.097 228 K HA 0.251 4.570 4.320 -0.001 0.000 0.206 228 K C 1.690 178.332 176.600 0.071 0.000 1.049 228 K CA 1.803 58.102 56.287 0.020 0.000 0.933 228 K CB -0.981 31.508 32.500 -0.018 0.000 0.717 228 K HN 0.367 nan 8.250 nan 0.000 0.442 229 G N 0.491 109.320 108.800 0.048 0.000 2.446 229 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.217 229 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.217 229 G C 1.481 176.461 174.900 0.133 0.000 1.168 229 G CA 0.935 46.071 45.100 0.059 0.000 0.771 229 G HN 0.275 nan 8.290 nan 0.000 0.551 230 L N 0.060 121.345 121.223 0.104 0.000 2.083 230 L HA -0.033 4.306 4.340 -0.001 0.000 0.209 230 L C 2.843 179.802 176.870 0.149 0.000 1.083 230 L CA 1.142 56.051 54.840 0.114 0.000 0.752 230 L CB -0.353 41.746 42.059 0.067 0.000 0.899 230 L HN 0.294 nan 8.230 nan 0.000 0.433 231 E N -0.992 119.308 120.200 0.166 0.000 2.208 231 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 231 E C 1.921 178.686 176.600 0.276 0.000 0.988 231 E CA 0.832 57.391 56.400 0.265 0.000 0.828 231 E CB -0.039 29.746 29.700 0.141 0.000 0.763 231 E HN 0.481 nan 8.360 nan 0.000 0.478 232 Y N 1.433 121.771 120.300 0.064 0.000 2.133 232 Y HA -0.208 4.341 4.550 -0.001 0.000 0.287 232 Y C 2.000 177.849 175.900 -0.085 0.000 1.134 232 Y CA 1.469 59.561 58.100 -0.012 0.000 1.133 232 Y CB -0.125 38.308 38.460 -0.045 0.000 0.987 232 Y HN -0.102 nan 8.280 nan 0.000 0.502 233 I N 0.664 121.326 120.570 0.152 0.000 2.163 233 I HA -0.330 3.840 4.170 -0.001 0.000 0.243 233 I C 2.564 178.703 176.117 0.036 0.000 1.085 233 I CA 2.102 63.465 61.300 0.105 0.000 1.347 233 I CB -0.511 37.715 38.000 0.377 0.000 1.044 233 I HN 0.382 nan 8.210 nan 0.000 0.408 234 E N 1.279 121.531 120.200 0.086 0.000 2.110 234 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 234 E C 2.198 178.706 176.600 -0.153 0.000 0.988 234 E CA 1.349 57.745 56.400 -0.006 0.000 0.804 234 E CB -0.060 29.530 29.700 -0.185 0.000 0.745 234 E HN 0.487 nan 8.360 nan 0.000 0.458 235 A N 1.067 123.848 122.820 -0.065 0.000 1.969 235 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 235 A C 2.150 179.662 177.584 -0.121 0.000 1.169 235 A CA 1.098 53.164 52.037 0.047 0.000 0.635 235 A CB -0.354 18.819 19.000 0.289 0.000 0.810 235 A HN 0.178 nan 8.150 nan 0.000 0.445 236 R N -1.523 118.739 120.500 -0.396 0.000 2.096 236 R HA -0.186 4.153 4.340 -0.001 0.000 0.235 236 R C 1.997 178.047 176.300 -0.417 0.000 1.127 236 R CA 1.711 57.466 56.100 -0.576 0.000 0.968 236 R CB -0.310 29.297 30.300 -1.155 0.000 0.861 236 R HN 0.796 nan 8.270 nan 0.000 0.440 237 W N 0.722 121.951 121.300 -0.118 0.000 2.407 237 W HA -0.019 4.640 4.660 -0.001 0.000 0.305 237 W C 2.032 178.398 176.519 -0.256 0.000 1.196 237 W CA 0.111 57.392 57.345 -0.107 0.000 1.311 237 W CB -0.394 29.017 29.460 -0.082 0.000 1.135 237 W HN -0.028 nan 8.180 nan 0.000 0.514 238 L N -1.088 119.996 121.223 -0.231 0.000 2.083 238 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 238 L C 1.472 177.955 176.870 -0.646 0.000 1.083 238 L CA 1.415 55.890 54.840 -0.607 0.000 0.752 238 L CB -0.529 40.844 42.059 -1.142 0.000 0.899 238 L HN 0.042 nan 8.230 nan 0.000 0.433 239 F N -1.973 117.931 119.950 -0.077 0.000 2.661 239 F HA 0.210 4.737 4.527 -0.001 0.000 0.306 239 F C 0.842 176.579 175.800 -0.105 0.000 1.094 239 F CA -0.463 57.483 58.000 -0.090 0.000 1.254 239 F CB 0.062 39.011 39.000 -0.086 0.000 1.040 239 F HN 0.027 nan 8.300 nan 0.000 0.562 240 N N 1.637 120.336 118.700 -0.001 0.000 2.740 240 N HA -0.208 4.531 4.740 -0.001 0.000 0.248 240 N C -0.572 174.912 175.510 -0.043 0.000 1.062 240 N CA 0.574 53.616 53.050 -0.012 0.000 0.704 240 N CB -0.950 37.547 38.487 0.018 0.000 0.968 240 N HN 0.348 nan 8.380 nan 0.000 0.547 241 A N -0.005 122.752 122.820 -0.104 0.000 2.305 241 A HA 0.668 4.987 4.320 -0.001 0.000 0.322 241 A C 0.742 178.187 177.584 -0.232 0.000 1.187 241 A CA 0.145 52.093 52.037 -0.148 0.000 0.825 241 A CB 0.795 19.702 19.000 -0.155 0.000 1.164 241 A HN 0.730 nan 8.150 nan 0.000 0.498 242 S N 1.666 117.267 115.700 -0.164 0.000 2.655 242 S HA 0.511 4.980 4.470 -0.001 0.000 0.265 242 S C 1.385 175.877 174.600 -0.179 0.000 1.240 242 S CA -0.014 58.094 58.200 -0.152 0.000 0.986 242 S CB 0.980 64.137 63.200 -0.072 0.000 0.985 242 S HN 1.658 nan 8.310 nan 0.000 0.562 243 A N 1.344 124.093 122.820 -0.118 0.000 1.908 243 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 243 A C 2.424 179.999 177.584 -0.015 0.000 1.181 243 A CA 2.167 54.180 52.037 -0.040 0.000 0.627 243 A CB -1.685 17.335 19.000 0.035 0.000 0.818 243 A HN 1.395 nan 8.150 nan 0.000 0.445 244 S N -0.958 114.726 115.700 -0.026 0.000 2.481 244 S HA 0.015 4.484 4.470 -0.001 0.000 0.231 244 S C 0.965 175.539 174.600 -0.042 0.000 0.996 244 S CA 0.362 58.550 58.200 -0.021 0.000 0.942 244 S CB -0.209 62.981 63.200 -0.017 0.000 0.768 244 S HN 0.694 nan 8.310 nan 0.000 0.520 248 V N 3.210 123.155 119.914 0.053 0.000 2.444 248 V HA 0.528 4.648 4.120 -0.001 0.000 0.294 248 V C -0.454 175.657 176.094 0.029 0.000 1.022 248 V CA -0.573 61.758 62.300 0.051 0.000 0.850 248 V CB 1.196 33.056 31.823 0.062 0.000 0.992 248 V HN 0.487 nan 8.190 nan 0.000 0.426 249 L N 4.973 126.224 121.223 0.046 0.000 2.354 249 L HA 0.626 4.965 4.340 -0.001 0.000 0.269 249 L C -0.570 176.361 176.870 0.101 0.000 1.005 249 L CA -0.696 54.194 54.840 0.084 0.000 0.819 249 L CB 2.522 44.662 42.059 0.134 0.000 1.311 249 L HN 0.484 nan 8.230 nan 0.000 0.423 250 I N 2.408 123.036 120.570 0.097 0.000 2.371 250 I HA 0.154 4.323 4.170 -0.001 0.000 0.290 250 I C -0.095 176.116 176.117 0.157 0.000 1.028 250 I CA -0.112 61.237 61.300 0.083 0.000 1.345 250 I CB 0.470 38.490 38.000 0.033 0.000 1.407 250 I HN 0.519 nan 8.210 nan 0.000 0.501 251 H N 8.796 127.881 119.070 0.025 0.000 2.791 251 H HA 0.272 4.828 4.556 -0.001 0.000 0.272 251 H C -2.294 172.988 175.328 -0.078 0.000 1.188 251 H CA -1.915 54.077 56.048 -0.094 0.000 1.436 251 H CB 1.798 31.536 29.762 -0.039 0.000 1.467 251 H HN 0.351 nan 8.280 nan 0.000 0.500 252 P HA -0.144 nan 4.420 nan 0.000 0.218 252 P C 0.915 178.048 177.300 -0.278 0.000 1.148 252 P CA 1.131 64.090 63.100 -0.234 0.000 0.822 252 P CB 0.426 32.008 31.700 -0.197 0.000 0.784 253 Q N -1.545 117.904 119.800 -0.585 0.000 2.432 253 Q HA 0.127 4.467 4.340 -0.001 0.000 0.205 253 Q C 0.797 176.662 176.000 -0.225 0.000 0.945 253 Q CA 0.395 55.965 55.803 -0.388 0.000 0.924 253 Q CB -0.614 27.881 28.738 -0.405 0.000 1.016 253 Q HN -0.020 nan 8.270 nan 0.000 0.503 254 S N -1.235 114.407 115.700 -0.096 0.000 3.587 254 S HA -0.165 4.304 4.470 -0.001 0.000 0.337 254 S C 0.878 175.421 174.600 -0.094 0.000 1.119 254 S CA 0.580 58.829 58.200 0.082 0.000 0.976 254 S CB -1.747 61.443 63.200 -0.016 0.000 0.922 254 S HN 0.276 nan 8.310 nan 0.000 0.503 255 V N -0.143 119.777 119.914 0.011 0.000 2.403 255 V HA 0.168 4.287 4.120 -0.001 0.000 0.239 255 V C 1.258 177.059 176.094 -0.489 0.000 1.041 255 V CA 1.022 63.203 62.300 -0.198 0.000 1.051 255 V CB -0.112 31.691 31.823 -0.034 0.000 0.704 255 V HN 0.576 nan 8.190 nan 0.000 0.472 256 I N 0.537 120.872 120.570 -0.391 0.000 2.618 256 I HA 0.021 4.190 4.170 -0.001 0.000 0.284 256 I C 1.157 177.040 176.117 -0.390 0.000 1.146 256 I CA 0.572 61.622 61.300 -0.417 0.000 1.425 256 I CB 0.600 38.340 38.000 -0.432 0.000 1.383 256 I HN 0.338 nan 8.210 nan 0.000 0.562 257 H N 2.213 121.303 119.070 0.034 0.000 2.604 257 H HA 0.326 4.881 4.556 -0.001 0.000 0.273 257 H C 0.221 175.566 175.328 0.027 0.000 0.971 257 H CA 0.020 56.120 56.048 0.087 0.000 1.249 257 H CB 0.720 30.552 29.762 0.116 0.000 1.449 257 H HN 0.609 nan 8.280 nan 0.000 0.512 261 R N 2.711 123.074 120.500 -0.229 0.000 2.254 261 R HA 0.647 4.986 4.340 -0.001 0.000 0.318 261 R C -1.430 174.721 176.300 -0.248 0.000 1.031 261 R CA -0.261 55.756 56.100 -0.139 0.000 0.905 261 R CB 0.876 31.103 30.300 -0.122 0.000 1.050 261 R HN 0.676 nan 8.270 nan 0.000 0.456 262 Y N 1.060 121.322 120.300 -0.063 0.000 2.602 262 Y HA 0.119 4.669 4.550 -0.001 0.000 0.330 262 Y C 1.492 177.366 175.900 -0.043 0.000 1.114 262 Y CA -0.492 57.577 58.100 -0.052 0.000 1.182 262 Y CB 1.333 39.765 38.460 -0.047 0.000 1.305 262 Y HN 0.553 nan 8.280 nan 0.000 0.502 263 Q N 0.184 120.071 119.800 0.145 0.000 2.167 263 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 263 Q C 0.843 176.872 176.000 0.049 0.000 0.970 263 Q CA 1.728 57.569 55.803 0.063 0.000 0.855 263 Q CB -0.025 28.744 28.738 0.052 0.000 0.911 263 Q HN 0.796 nan 8.270 nan 0.000 0.438 264 D N -2.139 118.296 120.400 0.058 0.000 2.363 264 D HA 0.023 4.662 4.640 -0.001 0.000 0.226 264 D C 1.045 177.355 176.300 0.016 0.000 1.020 264 D CA 0.920 54.935 54.000 0.024 0.000 0.892 264 D CB 0.191 40.993 40.800 0.004 0.000 0.900 264 D HN 0.297 nan 8.370 nan 0.000 0.531 265 G N -0.855 107.964 108.800 0.031 0.000 2.218 265 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 265 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 265 G C 0.389 175.302 174.900 0.021 0.000 0.994 265 G CA -0.002 45.107 45.100 0.015 0.000 0.637 265 G HN 0.362 nan 8.290 nan 0.000 0.505 266 S N 0.032 115.754 115.700 0.038 0.000 2.549 266 S HA 0.461 4.931 4.470 -0.001 0.000 0.286 266 S C 0.329 174.990 174.600 0.102 0.000 1.314 266 S CA 0.222 58.440 58.200 0.030 0.000 1.062 266 S CB 1.849 65.023 63.200 -0.043 0.000 0.865 266 S HN 0.828 nan 8.310 nan 0.000 0.498 267 V N 5.153 125.099 119.914 0.054 0.000 2.407 267 V HA 0.375 4.495 4.120 -0.001 0.000 0.291 267 V C -0.241 175.888 176.094 0.057 0.000 1.018 267 V CA -0.599 61.738 62.300 0.062 0.000 0.842 267 V CB 1.161 32.972 31.823 -0.021 0.000 0.996 267 V HN 0.691 nan 8.190 nan 0.000 0.426 268 L N 4.354 125.651 121.223 0.123 0.000 2.307 268 L HA 0.905 5.244 4.340 -0.001 0.000 0.282 268 L C 0.274 177.171 176.870 0.045 0.000 1.051 268 L CA -0.281 54.607 54.840 0.081 0.000 0.804 268 L CB 1.650 43.788 42.059 0.133 0.000 1.197 268 L HN 0.758 nan 8.230 nan 0.000 0.431 269 A N 3.049 125.888 122.820 0.031 0.000 2.498 269 A HA 0.580 4.900 4.320 -0.001 0.000 0.298 269 A C -1.336 176.281 177.584 0.054 0.000 1.075 269 A CA -0.558 51.494 52.037 0.025 0.000 0.714 269 A CB 2.232 21.237 19.000 0.009 0.000 1.299 269 A HN 0.605 nan 8.150 nan 0.000 0.407 270 Q N 1.060 120.904 119.800 0.073 0.000 2.293 270 Q HA 0.647 4.986 4.340 -0.001 0.000 0.261 270 Q C -1.885 174.208 176.000 0.156 0.000 0.960 270 Q CA -0.385 55.493 55.803 0.126 0.000 0.882 270 Q CB 1.291 30.113 28.738 0.140 0.000 1.275 270 Q HN 0.630 nan 8.270 nan 0.000 0.445 271 L N 1.470 122.795 121.223 0.170 0.000 2.301 271 L HA 0.940 5.280 4.340 -0.001 0.000 0.264 271 L C 0.240 177.238 176.870 0.212 0.000 1.016 271 L CA -0.352 54.561 54.840 0.121 0.000 0.821 271 L CB 2.262 44.400 42.059 0.132 0.000 1.346 271 L HN 0.817 nan 8.230 nan 0.000 0.429 272 G N -0.800 108.100 108.800 0.166 0.000 2.321 272 G HA2 0.252 4.211 3.960 -0.001 0.000 0.298 272 G HA3 0.252 4.211 3.960 -0.001 0.000 0.298 272 G C -1.639 173.326 174.900 0.108 0.000 1.385 272 G CA -0.890 44.306 45.100 0.161 0.000 0.856 272 G HN 0.294 nan 8.290 nan 0.000 0.584 273 E N 0.975 121.163 120.200 -0.021 0.000 2.442 273 E HA 0.142 4.492 4.350 -0.001 0.000 0.262 273 E C -1.923 174.586 176.600 -0.152 0.000 1.004 273 E CA -0.758 55.574 56.400 -0.114 0.000 0.928 273 E CB 1.035 30.662 29.700 -0.122 0.000 0.937 273 E HN 0.230 nan 8.360 nan 0.000 0.446 274 P HA 0.124 nan 4.420 nan 0.000 0.256 274 P C -0.564 176.223 177.300 -0.854 0.000 1.688 274 P CA 0.394 62.859 63.100 -1.059 0.000 1.162 274 P CB 0.376 31.114 31.700 -1.603 0.000 1.870 278 T N 2.562 117.131 114.554 0.026 0.000 2.643 278 T HA -0.077 4.272 4.350 -0.001 0.000 0.264 278 T C -1.326 173.409 174.700 0.058 0.000 1.045 278 T CA 1.785 63.907 62.100 0.037 0.000 1.155 278 T CB -0.646 68.233 68.868 0.017 0.000 0.863 278 T HN 0.187 nan 8.240 nan 0.000 0.420 279 P HA 0.041 nan 4.420 nan 0.000 0.218 279 P C 1.524 178.846 177.300 0.037 0.000 1.149 279 P CA 0.986 64.094 63.100 0.015 0.000 0.817 279 P CB -0.245 31.428 31.700 -0.045 0.000 0.785 280 I N 0.368 120.945 120.570 0.011 0.000 2.142 280 I HA -0.234 3.936 4.170 -0.001 0.000 0.240 280 I C 2.609 178.718 176.117 -0.013 0.000 1.078 280 I CA 1.650 62.939 61.300 -0.018 0.000 1.343 280 I CB -0.895 37.084 38.000 -0.035 0.000 1.046 280 I HN -0.091 nan 8.210 nan 0.000 0.405 281 A N -0.097 122.733 122.820 0.018 0.000 1.972 281 A HA -0.284 4.035 4.320 -0.001 0.000 0.219 281 A C 2.323 179.961 177.584 0.090 0.000 1.169 281 A CA 1.757 53.813 52.037 0.033 0.000 0.635 281 A CB -1.021 18.018 19.000 0.066 0.000 0.810 281 A HN 0.568 nan 8.150 nan 0.000 0.446 282 H N 1.314 120.412 119.070 0.047 0.000 2.319 282 H HA -0.100 4.455 4.556 -0.001 0.000 0.299 282 H C 1.254 176.650 175.328 0.113 0.000 1.092 282 H CA 1.970 58.078 56.048 0.100 0.000 1.302 282 H CB -0.727 29.088 29.762 0.089 0.000 1.373 282 H HN 0.506 nan 8.280 nan 0.000 0.497 286 W N 3.994 125.239 121.300 -0.091 0.000 2.314 286 W HA 0.333 4.992 4.660 -0.001 0.000 0.339 286 W C -1.405 175.113 176.519 -0.002 0.000 1.293 286 W CA 0.630 57.905 57.345 -0.117 0.000 1.288 286 W CB 0.814 30.193 29.460 -0.135 0.000 1.186 286 W HN 0.190 nan 8.180 nan 0.000 0.566 287 P HA 0.057 nan 4.420 nan 0.000 0.257 287 P C -0.843 176.269 177.300 -0.314 0.000 1.281 287 P CA 0.430 63.006 63.100 -0.873 0.000 0.826 287 P CB 0.162 31.293 31.700 -0.949 0.000 1.237 288 N N 0.300 118.894 118.700 -0.178 0.000 2.495 288 N HA 0.402 5.141 4.740 -0.001 0.000 0.294 288 N C 0.172 175.654 175.510 -0.047 0.000 1.276 288 N CA -0.685 52.306 53.050 -0.098 0.000 0.973 288 N CB 0.699 39.127 38.487 -0.099 0.000 1.143 288 N HN -0.227 nan 8.380 nan 0.000 0.589 289 R N 0.188 120.674 120.500 -0.023 0.000 2.795 289 R HA 0.642 4.981 4.340 -0.001 0.000 0.275 289 R C -1.283 175.031 176.300 0.023 0.000 0.981 289 R CA -0.782 55.329 56.100 0.019 0.000 0.917 289 R CB 1.605 31.930 30.300 0.042 0.000 1.202 289 R HN 0.497 nan 8.270 nan 0.000 0.469 290 V N -1.298 118.659 119.914 0.072 0.000 3.078 290 V HA 0.509 4.629 4.120 -0.001 0.000 0.311 290 V C -0.226 175.933 176.094 0.109 0.000 1.138 290 V CA -1.319 61.045 62.300 0.107 0.000 1.007 290 V CB 2.117 34.058 31.823 0.197 0.000 1.045 290 V HN 0.749 nan 8.190 nan 0.000 0.432 291 N N 1.622 120.387 118.700 0.108 0.000 2.458 291 N HA 0.193 4.932 4.740 -0.001 0.000 0.258 291 N C 0.980 176.518 175.510 0.047 0.000 1.219 291 N CA 0.870 53.956 53.050 0.060 0.000 0.902 291 N CB 1.370 39.886 38.487 0.049 0.000 1.076 291 N HN 1.054 nan 8.380 nan 0.000 0.455 292 S N 1.691 117.375 115.700 -0.027 0.000 2.559 292 S HA 0.288 4.757 4.470 -0.001 0.000 0.226 292 S C 1.317 175.785 174.600 -0.219 0.000 1.000 292 S CA 0.284 58.459 58.200 -0.042 0.000 0.948 292 S CB -0.021 63.181 63.200 0.003 0.000 0.870 292 S HN 0.964 nan 8.310 nan 0.000 0.497 293 G N 0.740 109.283 108.800 -0.428 0.000 2.241 293 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.244 293 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.244 293 G C 0.058 174.834 174.900 -0.206 0.000 0.998 293 G CA -0.015 44.721 45.100 -0.606 0.000 0.621 293 G HN 0.739 nan 8.290 nan 0.000 0.519 294 V N 2.653 122.496 119.914 -0.118 0.000 2.530 294 V HA 0.461 4.580 4.120 -0.001 0.000 0.282 294 V C 0.904 176.969 176.094 -0.047 0.000 1.048 294 V CA 0.252 62.516 62.300 -0.060 0.000 0.997 294 V CB 1.226 33.027 31.823 -0.037 0.000 0.987 294 V HN 0.649 nan 8.190 nan 0.000 0.477 295 K N 6.113 126.490 120.400 -0.039 0.000 2.138 295 K HA 0.518 4.837 4.320 -0.001 0.000 0.251 295 K C -2.635 173.952 176.600 -0.022 0.000 1.015 295 K CA -1.593 54.678 56.287 -0.025 0.000 0.917 295 K CB -0.555 31.932 32.500 -0.022 0.000 1.021 295 K HN 0.340 nan 8.250 nan 0.000 0.485 296 P HA -0.039 nan 4.420 nan 0.000 0.264 296 P C -0.514 176.765 177.300 -0.034 0.000 1.193 296 P CA -0.275 62.828 63.100 0.006 0.000 0.763 296 P CB 0.395 32.114 31.700 0.032 0.000 0.810 297 L N 3.551 124.730 121.223 -0.072 0.000 2.559 297 L HA -0.000 4.339 4.340 -0.001 0.000 0.274 297 L C 0.441 177.168 176.870 -0.238 0.000 1.205 297 L CA 0.681 55.385 54.840 -0.227 0.000 0.907 297 L CB 0.098 41.922 42.059 -0.392 0.000 1.153 297 L HN 0.411 nan 8.230 nan 0.000 0.490 298 D N 4.623 124.896 120.400 -0.211 0.000 2.396 298 D HA 0.073 4.713 4.640 -0.001 0.000 0.225 298 D C 0.703 176.910 176.300 -0.155 0.000 1.121 298 D CA -0.245 53.698 54.000 -0.095 0.000 0.853 298 D CB 0.682 41.453 40.800 -0.049 0.000 1.043 298 D HN 0.331 nan 8.370 nan 0.000 0.500 299 F N 1.328 121.275 119.950 -0.005 0.000 2.407 299 F HA -0.071 4.456 4.527 -0.001 0.000 0.299 299 F C 2.497 178.293 175.800 -0.007 0.000 1.097 299 F CA 0.330 58.327 58.000 -0.005 0.000 1.422 299 F CB 0.063 39.063 39.000 0.000 0.000 1.067 299 F HN 0.457 nan 8.300 nan 0.000 0.539 300 C N -0.133 119.250 119.300 0.138 0.000 2.562 300 C HA -0.004 4.455 4.460 -0.001 0.000 0.266 300 C C 1.686 176.693 174.990 0.029 0.000 1.382 300 C CA 0.344 59.407 59.018 0.076 0.000 1.742 300 C CB -1.150 26.627 27.740 0.062 0.000 1.812 300 C HN 0.262 nan 8.230 nan 0.000 0.559 301 K N 0.456 120.855 120.400 -0.002 0.000 2.593 301 K HA 0.350 4.670 4.320 -0.001 0.000 0.208 301 K C -0.282 176.287 176.600 -0.051 0.000 1.051 301 K CA 0.039 56.310 56.287 -0.027 0.000 1.111 301 K CB 0.365 32.843 32.500 -0.037 0.000 0.849 301 K HN 0.435 nan 8.250 nan 0.000 0.479 302 L N 0.890 122.087 121.223 -0.044 0.000 2.375 302 L HA 0.284 4.623 4.340 -0.001 0.000 0.268 302 L C 0.434 177.278 176.870 -0.043 0.000 1.058 302 L CA -0.600 54.201 54.840 -0.065 0.000 0.803 302 L CB 1.688 43.709 42.059 -0.065 0.000 1.212 302 L HN 0.025 nan 8.230 nan 0.000 0.451 303 S N 0.838 116.500 115.700 -0.063 0.000 2.593 303 S HA 0.379 4.848 4.470 -0.001 0.000 0.269 303 S C 0.176 174.745 174.600 -0.051 0.000 1.334 303 S CA -0.767 57.397 58.200 -0.060 0.000 1.015 303 S CB 1.329 64.478 63.200 -0.086 0.000 0.912 303 S HN 0.660 nan 8.310 nan 0.000 0.541 304 A N 2.368 125.161 122.820 -0.043 0.000 2.477 304 A HA 0.342 4.661 4.320 -0.001 0.000 0.246 304 A C -0.030 177.509 177.584 -0.075 0.000 1.078 304 A CA -0.264 51.755 52.037 -0.030 0.000 0.770 304 A CB -0.382 18.606 19.000 -0.020 0.000 1.011 304 A HN 0.766 nan 8.150 nan 0.000 0.494 305 L N 3.315 124.510 121.223 -0.047 0.000 2.281 305 L HA 0.417 4.757 4.340 -0.001 0.000 0.285 305 L C 0.779 177.487 176.870 -0.270 0.000 1.074 305 L CA -0.296 54.474 54.840 -0.117 0.000 0.817 305 L CB 0.624 42.727 42.059 0.074 0.000 1.168 305 L HN 0.903 nan 8.230 nan 0.000 0.434 306 T N -0.844 113.413 114.554 -0.494 0.000 2.930 306 T HA 0.794 5.143 4.350 -0.001 0.000 0.290 306 T C -0.648 173.593 174.700 -0.766 0.000 1.052 306 T CA -0.707 61.127 62.100 -0.443 0.000 1.017 306 T CB 1.887 70.640 68.868 -0.192 0.000 1.137 306 T HN 0.189 nan 8.240 nan 0.000 0.511 307 F N -0.435 119.561 119.950 0.076 0.000 2.613 307 F HA 0.833 5.359 4.527 -0.001 0.000 0.310 307 F C 0.014 175.836 175.800 0.036 0.000 1.085 307 F CA -0.993 57.053 58.000 0.076 0.000 0.945 307 F CB 2.345 41.389 39.000 0.074 0.000 1.298 307 F HN 1.080 nan 8.300 nan 0.000 0.455 308 A N 0.869 123.812 122.820 0.205 0.000 2.604 308 A HA 0.837 5.157 4.320 -0.001 0.000 0.295 308 A C -1.431 176.199 177.584 0.076 0.000 1.067 308 A CA -0.619 51.484 52.037 0.110 0.000 0.683 308 A CB 0.941 19.984 19.000 0.071 0.000 1.281 308 A HN 1.276 nan 8.150 nan 0.000 0.407 309 A N 1.976 124.816 122.820 0.033 0.000 2.425 309 A HA 0.656 4.976 4.320 -0.001 0.000 0.249 309 A C -2.334 175.230 177.584 -0.033 0.000 1.084 309 A CA -0.971 51.056 52.037 -0.015 0.000 0.781 309 A CB -0.727 18.245 19.000 -0.046 0.000 1.019 309 A HN 0.533 nan 8.150 nan 0.000 0.490 310 P HA 0.223 nan 4.420 nan 0.000 0.271 310 P C -0.965 176.245 177.300 -0.148 0.000 1.216 310 P CA 0.010 63.072 63.100 -0.063 0.000 0.776 310 P CB 0.582 32.217 31.700 -0.108 0.000 0.881 311 D N 1.268 121.699 120.400 0.053 0.000 2.373 311 D HA 0.116 4.756 4.640 -0.001 0.000 0.227 311 D C 0.292 176.641 176.300 0.082 0.000 1.091 311 D CA -0.427 53.557 54.000 -0.025 0.000 0.840 311 D CB 0.252 41.061 40.800 0.016 0.000 1.060 311 D HN 0.351 nan 8.370 nan 0.000 0.502 312 Y N 1.545 121.897 120.300 0.086 0.000 2.497 312 Y HA -0.111 4.439 4.550 -0.001 0.000 0.292 312 Y C 1.587 177.497 175.900 0.017 0.000 1.137 312 Y CA 0.048 58.186 58.100 0.064 0.000 1.285 312 Y CB 0.363 38.839 38.460 0.026 0.000 0.991 312 Y HN 0.417 nan 8.280 nan 0.000 0.556 313 D N 0.134 120.607 120.400 0.123 0.000 2.149 313 D HA -0.135 4.505 4.640 -0.001 0.000 0.201 313 D C 2.062 178.339 176.300 -0.038 0.000 0.972 313 D CA 0.906 54.926 54.000 0.034 0.000 0.835 313 D CB -0.175 40.630 40.800 0.009 0.000 0.966 313 D HN 0.329 nan 8.370 nan 0.000 0.476 314 R N -0.417 120.016 120.500 -0.112 0.000 2.093 314 R HA -0.074 4.266 4.340 -0.001 0.000 0.224 314 R C 0.343 176.359 176.300 -0.474 0.000 1.101 314 R CA 0.808 56.688 56.100 -0.366 0.000 0.979 314 R CB 0.176 30.114 30.300 -0.603 0.000 0.877 314 R HN 0.162 nan 8.270 nan 0.000 0.441 315 Y N 0.023 120.381 120.300 0.097 0.000 2.495 315 Y HA 0.333 4.882 4.550 -0.001 0.000 0.362 315 Y C -1.829 174.127 175.900 0.093 0.000 0.956 315 Y CA -2.182 55.975 58.100 0.096 0.000 1.127 315 Y CB 1.590 40.120 38.460 0.117 0.000 1.173 315 Y HN 0.130 nan 8.280 nan 0.000 0.639 316 P HA -0.186 nan 4.420 nan 0.000 0.219 316 P C 1.284 178.581 177.300 -0.006 0.000 1.146 316 P CA 1.377 64.500 63.100 0.038 0.000 0.808 316 P CB 0.317 32.005 31.700 -0.020 0.000 0.779 317 C N -0.824 118.484 119.300 0.012 0.000 2.425 317 C HA -0.088 4.371 4.460 -0.001 0.000 0.277 317 C C 2.770 177.750 174.990 -0.016 0.000 1.280 317 C CA 0.449 59.459 59.018 -0.013 0.000 1.744 317 C CB -2.003 25.732 27.740 -0.010 0.000 1.989 317 C HN 0.170 nan 8.230 nan 0.000 0.491 318 L N 1.775 123.018 121.223 0.034 0.000 2.012 318 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 318 L C 2.480 179.249 176.870 -0.169 0.000 1.073 318 L CA 2.065 56.904 54.840 -0.002 0.000 0.748 318 L CB -0.895 41.245 42.059 0.136 0.000 0.891 318 L HN 0.312 nan 8.230 nan 0.000 0.431 319 K N -0.757 119.451 120.400 -0.320 0.000 2.032 319 K HA -0.200 4.120 4.320 -0.001 0.000 0.209 319 K C 2.164 178.581 176.600 -0.305 0.000 1.048 319 K CA 1.901 57.832 56.287 -0.593 0.000 0.927 319 K CB -0.288 31.815 32.500 -0.662 0.000 0.712 319 K HN 0.404 nan 8.250 nan 0.000 0.441 320 L N 0.821 121.937 121.223 -0.178 0.000 2.042 320 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 320 L C 1.535 178.360 176.870 -0.074 0.000 1.076 320 L CA 0.750 55.527 54.840 -0.106 0.000 0.749 320 L CB -0.543 41.475 42.059 -0.068 0.000 0.893 320 L HN 0.270 nan 8.230 nan 0.000 0.432 324 A N 0.987 123.834 122.820 0.045 0.000 1.933 324 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 324 A C 1.805 179.456 177.584 0.111 0.000 1.175 324 A CA 1.278 53.354 52.037 0.063 0.000 0.628 324 A CB -0.678 18.358 19.000 0.059 0.000 0.814 324 A HN 0.286 nan 8.150 nan 0.000 0.444 325 F N 0.620 120.603 119.950 0.056 0.000 2.126 325 F HA -0.188 4.339 4.527 -0.001 0.000 0.299 325 F C 2.347 178.176 175.800 0.048 0.000 1.096 325 F CA 2.195 60.242 58.000 0.079 0.000 1.255 325 F CB 0.012 39.083 39.000 0.118 0.000 0.997 325 F HN 0.333 nan 8.300 nan 0.000 0.479 326 E N -0.079 120.268 120.200 0.246 0.000 2.106 326 E HA -0.237 4.112 4.350 -0.001 0.000 0.192 326 E C 2.051 178.672 176.600 0.035 0.000 0.984 326 E CA 1.265 57.748 56.400 0.137 0.000 0.806 326 E CB -0.129 29.640 29.700 0.114 0.000 0.750 326 E HN 0.608 nan 8.360 nan 0.000 0.458 327 Q N -0.561 119.252 119.800 0.022 0.000 2.364 327 Q HA 0.045 4.385 4.340 -0.001 0.000 0.207 327 Q C 0.832 176.817 176.000 -0.026 0.000 0.970 327 Q CA 0.572 56.375 55.803 -0.001 0.000 0.888 327 Q CB 0.372 29.111 28.738 0.002 0.000 0.951 327 Q HN 0.293 nan 8.270 nan 0.000 0.469 328 G N 0.211 108.971 108.800 -0.066 0.000 2.434 328 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.671 328 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.671 328 G C -0.286 174.570 174.900 -0.074 0.000 1.280 328 G CA -0.152 44.895 45.100 -0.089 0.000 0.975 328 G HN 0.096 nan 8.290 nan 0.000 0.510 329 Q N -0.286 119.482 119.800 -0.053 0.000 2.123 329 Q HA 0.277 4.616 4.340 -0.001 0.000 0.199 329 Q C 2.918 178.904 176.000 -0.022 0.000 0.966 329 Q CA 3.179 58.963 55.803 -0.033 0.000 0.845 329 Q CB -0.600 28.114 28.738 -0.039 0.000 0.907 329 Q HN 1.492 nan 8.270 nan 0.000 0.439 330 A N 0.242 123.050 122.820 -0.021 0.000 1.902 330 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 330 A C 2.269 179.847 177.584 -0.009 0.000 1.181 330 A CA 1.863 53.890 52.037 -0.015 0.000 0.623 330 A CB -1.141 17.850 19.000 -0.014 0.000 0.818 330 A HN 0.485 nan 8.150 nan 0.000 0.443 331 A N -1.217 121.598 122.820 -0.008 0.000 1.930 331 A HA -0.051 4.269 4.320 -0.001 0.000 0.217 331 A C 2.284 179.874 177.584 0.010 0.000 1.175 331 A CA 2.222 54.258 52.037 -0.001 0.000 0.627 331 A CB -1.080 17.919 19.000 -0.002 0.000 0.815 331 A HN 0.431 nan 8.150 nan 0.000 0.443 332 T N -0.501 114.063 114.554 0.017 0.000 2.770 332 T HA -0.088 4.261 4.350 -0.001 0.000 0.263 332 T C 2.039 176.757 174.700 0.031 0.000 1.039 332 T CA 1.825 63.952 62.100 0.045 0.000 1.142 332 T CB -0.472 68.439 68.868 0.072 0.000 0.868 332 T HN 0.520 nan 8.240 nan 0.000 0.435 333 T N 2.028 116.589 114.554 0.011 0.000 2.720 333 T HA -0.054 4.295 4.350 -0.001 0.000 0.268 333 T C 2.328 177.030 174.700 0.002 0.000 1.037 333 T CA 1.251 63.351 62.100 0.000 0.000 1.144 333 T CB -0.455 68.406 68.868 -0.012 0.000 0.864 333 T HN 0.419 nan 8.240 nan 0.000 0.444 334 A N 0.837 123.658 122.820 0.002 0.000 1.968 334 A HA 0.092 4.411 4.320 -0.001 0.000 0.217 334 A C 2.189 179.776 177.584 0.004 0.000 1.169 334 A CA 0.900 52.938 52.037 0.001 0.000 0.638 334 A CB -0.621 18.378 19.000 -0.002 0.000 0.812 334 A HN 0.394 nan 8.150 nan 0.000 0.446 335 L N 0.762 121.990 121.223 0.009 0.000 2.027 335 L HA -0.154 4.186 4.340 -0.001 0.000 0.206 335 L C 2.017 178.894 176.870 0.012 0.000 1.074 335 L CA 2.625 57.470 54.840 0.009 0.000 0.745 335 L CB -1.023 41.047 42.059 0.018 0.000 0.898 335 L HN 0.520 nan 8.230 nan 0.000 0.433 336 N N -0.302 118.408 118.700 0.018 0.000 2.061 336 N HA -0.215 4.524 4.740 -0.001 0.000 0.193 336 N C 1.816 177.332 175.510 0.010 0.000 1.030 336 N CA 1.977 55.036 53.050 0.015 0.000 0.856 336 N CB -0.327 38.167 38.487 0.013 0.000 1.023 336 N HN 0.488 nan 8.380 nan 0.000 0.424 337 A N 0.259 123.082 122.820 0.006 0.000 1.877 337 A HA 0.010 4.329 4.320 -0.001 0.000 0.216 337 A C 2.394 179.982 177.584 0.007 0.000 1.186 337 A CA 2.063 54.103 52.037 0.005 0.000 0.620 337 A CB -1.428 17.574 19.000 0.002 0.000 0.822 337 A HN 0.496 nan 8.150 nan 0.000 0.443 338 A N 0.209 123.032 122.820 0.005 0.000 1.883 338 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 338 A C 1.969 179.558 177.584 0.007 0.000 1.186 338 A CA 2.236 54.276 52.037 0.004 0.000 0.624 338 A CB -0.831 18.168 19.000 -0.002 0.000 0.822 338 A HN 0.662 nan 8.150 nan 0.000 0.444 339 N N -0.348 118.356 118.700 0.007 0.000 2.244 339 N HA -0.145 4.594 4.740 -0.001 0.000 0.183 339 N C 1.638 177.163 175.510 0.024 0.000 1.016 339 N CA 1.654 54.710 53.050 0.010 0.000 0.866 339 N CB -0.216 38.275 38.487 0.008 0.000 0.980 339 N HN 0.638 nan 8.380 nan 0.000 0.430 340 E N -0.293 119.921 120.200 0.023 0.000 2.051 340 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 340 E C 1.603 178.224 176.600 0.036 0.000 0.991 340 E CA 0.840 57.258 56.400 0.029 0.000 0.799 340 E CB 0.005 29.717 29.700 0.020 0.000 0.748 340 E HN 0.404 nan 8.360 nan 0.000 0.449 341 I N 1.340 121.927 120.570 0.028 0.000 2.315 341 I HA -0.191 3.978 4.170 -0.001 0.000 0.248 341 I C 2.713 178.856 176.117 0.045 0.000 1.117 341 I CA 1.634 62.953 61.300 0.031 0.000 1.404 341 I CB -1.562 36.451 38.000 0.021 0.000 1.071 341 I HN 0.228 nan 8.210 nan 0.000 0.419 342 T N -1.694 112.885 114.554 0.043 0.000 2.896 342 T HA 0.006 4.355 4.350 -0.001 0.000 0.263 342 T C 2.026 176.789 174.700 0.106 0.000 1.050 342 T CA 0.659 62.791 62.100 0.054 0.000 1.140 342 T CB -0.845 68.033 68.868 0.017 0.000 0.877 342 T HN 0.069 nan 8.240 nan 0.000 0.457 343 V N 2.366 122.343 119.914 0.105 0.000 2.295 343 V HA -0.096 4.024 4.120 -0.001 0.000 0.246 343 V C 3.268 179.478 176.094 0.193 0.000 1.049 343 V CA 1.733 64.141 62.300 0.180 0.000 1.024 343 V CB -1.433 30.472 31.823 0.137 0.000 0.648 343 V HN 0.668 nan 8.190 nan 0.000 0.447 344 A N -0.028 122.860 122.820 0.114 0.000 1.908 344 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 344 A C 2.412 180.042 177.584 0.078 0.000 1.181 344 A CA 2.271 54.356 52.037 0.079 0.000 0.627 344 A CB -0.791 18.240 19.000 0.051 0.000 0.818 344 A HN 0.595 nan 8.150 nan 0.000 0.445 345 A N -1.229 121.650 122.820 0.098 0.000 1.930 345 A HA 0.003 4.322 4.320 -0.001 0.000 0.217 345 A C 2.023 179.689 177.584 0.138 0.000 1.175 345 A CA 1.602 53.696 52.037 0.094 0.000 0.627 345 A CB -0.674 18.379 19.000 0.088 0.000 0.815 345 A HN 0.753 nan 8.150 nan 0.000 0.443 346 F N 0.798 120.777 119.950 0.048 0.000 2.102 346 F HA -0.095 4.431 4.527 -0.001 0.000 0.298 346 F C 1.767 177.614 175.800 0.079 0.000 1.105 346 F CA 1.561 59.606 58.000 0.074 0.000 1.239 346 F CB -0.478 38.586 39.000 0.106 0.000 0.991 346 F HN 0.125 nan 8.300 nan 0.000 0.474 347 L N 0.109 121.216 121.223 -0.194 0.000 2.191 347 L HA -0.101 4.238 4.340 -0.001 0.000 0.212 347 L C 2.250 179.011 176.870 -0.182 0.000 1.103 347 L CA 1.007 55.679 54.840 -0.280 0.000 0.769 347 L CB -0.985 41.027 42.059 -0.079 0.000 0.908 347 L HN 0.277 nan 8.230 nan 0.000 0.438 348 A N -1.075 121.691 122.820 -0.090 0.000 2.370 348 A HA 0.086 4.406 4.320 -0.001 0.000 0.238 348 A C 0.890 178.446 177.584 -0.047 0.000 1.289 348 A CA -0.251 51.755 52.037 -0.051 0.000 0.885 348 A CB -0.235 18.757 19.000 -0.012 0.000 0.961 348 A HN 0.485 nan 8.150 nan 0.000 0.499 349 Q N -1.113 118.636 119.800 -0.086 0.000 2.457 349 Q HA -0.298 4.041 4.340 -0.001 0.000 0.283 349 Q C 0.760 176.770 176.000 0.016 0.000 1.234 349 Q CA 1.222 56.998 55.803 -0.044 0.000 0.877 349 Q CB -1.579 27.131 28.738 -0.047 0.000 1.250 349 Q HN 0.875 nan 8.270 nan 0.000 0.481 350 Q N -0.363 119.461 119.800 0.041 0.000 2.339 350 Q HA 0.200 4.540 4.340 -0.001 0.000 0.205 350 Q C 1.156 177.203 176.000 0.078 0.000 0.925 350 Q CA 1.075 56.908 55.803 0.052 0.000 0.898 350 Q CB 0.516 29.282 28.738 0.046 0.000 1.013 350 Q HN 0.666 nan 8.270 nan 0.000 0.504 351 I N -3.166 117.483 120.570 0.132 0.000 3.174 351 I HA 0.507 4.677 4.170 -0.001 0.000 0.313 351 I C -0.861 175.413 176.117 0.262 0.000 1.155 351 I CA -1.442 59.948 61.300 0.150 0.000 0.977 351 I CB 2.066 40.136 38.000 0.116 0.000 1.248 351 I HN -0.230 nan 8.210 nan 0.000 0.453 352 R N 0.730 121.342 120.500 0.187 0.000 2.546 352 R HA 0.291 4.631 4.340 -0.001 0.000 0.266 352 R C 0.462 176.805 176.300 0.072 0.000 1.086 352 R CA -0.514 55.715 56.100 0.215 0.000 1.160 352 R CB 0.688 31.052 30.300 0.107 0.000 1.138 352 R HN 0.699 nan 8.270 nan 0.000 0.567 353 F N 1.529 121.338 119.950 -0.235 0.000 2.091 353 F HA -0.254 4.273 4.527 -0.001 0.000 0.299 353 F C 2.182 177.761 175.800 -0.370 0.000 1.103 353 F CA 2.413 59.995 58.000 -0.696 0.000 1.228 353 F CB -0.408 38.310 39.000 -0.470 0.000 0.984 353 F HN 0.615 nan 8.300 nan 0.000 0.477 354 T N -3.168 111.225 114.554 -0.268 0.000 3.055 354 T HA -0.070 4.280 4.350 -0.001 0.000 0.265 354 T C 1.410 175.977 174.700 -0.222 0.000 1.111 354 T CA 0.959 62.888 62.100 -0.284 0.000 1.118 354 T CB -0.504 68.300 68.868 -0.106 0.000 0.909 354 T HN 0.174 nan 8.240 nan 0.000 0.501 355 D N 1.266 121.569 120.400 -0.162 0.000 2.310 355 D HA 0.102 4.742 4.640 -0.001 0.000 0.212 355 D C 1.828 178.054 176.300 -0.124 0.000 0.965 355 D CA 0.331 54.271 54.000 -0.100 0.000 0.879 355 D CB -0.261 40.521 40.800 -0.029 0.000 0.921 355 D HN 0.458 nan 8.370 nan 0.000 0.510 356 I N 1.064 121.504 120.570 -0.216 0.000 2.142 356 I HA -0.270 3.899 4.170 -0.001 0.000 0.240 356 I C 2.422 178.447 176.117 -0.154 0.000 1.078 356 I CA 1.236 62.423 61.300 -0.189 0.000 1.343 356 I CB -0.188 37.633 38.000 -0.298 0.000 1.046 356 I HN -0.049 nan 8.210 nan 0.000 0.405 357 A N 0.444 123.149 122.820 -0.192 0.000 1.969 357 A HA -0.045 4.275 4.320 -0.001 0.000 0.218 357 A C 2.494 180.023 177.584 -0.092 0.000 1.169 357 A CA 1.551 53.508 52.037 -0.132 0.000 0.635 357 A CB -0.699 18.217 19.000 -0.139 0.000 0.810 357 A HN 0.428 nan 8.150 nan 0.000 0.445 358 A N 0.021 122.785 122.820 -0.092 0.000 1.855 358 A HA -0.013 4.307 4.320 -0.001 0.000 0.215 358 A C 2.119 179.675 177.584 -0.047 0.000 1.191 358 A CA 1.462 53.461 52.037 -0.063 0.000 0.613 358 A CB -0.619 18.347 19.000 -0.057 0.000 0.829 358 A HN 0.448 nan 8.150 nan 0.000 0.442 359 L N -0.338 120.857 121.223 -0.045 0.000 2.156 359 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 359 L C 2.182 179.035 176.870 -0.027 0.000 1.095 359 L CA 0.886 55.709 54.840 -0.029 0.000 0.770 359 L CB -0.737 41.310 42.059 -0.019 0.000 0.914 359 L HN 0.350 nan 8.230 nan 0.000 0.439 360 N N 0.557 119.235 118.700 -0.037 0.000 2.120 360 N HA -0.198 4.541 4.740 -0.001 0.000 0.188 360 N C 1.785 177.278 175.510 -0.029 0.000 1.024 360 N CA 1.179 54.210 53.050 -0.031 0.000 0.852 360 N CB -0.388 38.075 38.487 -0.039 0.000 1.003 360 N HN 0.177 nan 8.380 nan 0.000 0.424 361 L N 0.548 121.750 121.223 -0.036 0.000 2.046 361 L HA -0.061 4.278 4.340 -0.001 0.000 0.208 361 L C 2.332 179.187 176.870 -0.025 0.000 1.077 361 L CA 1.606 56.426 54.840 -0.033 0.000 0.747 361 L CB -1.054 40.982 42.059 -0.039 0.000 0.896 361 L HN 0.076 nan 8.230 nan 0.000 0.432 362 S N -1.305 114.381 115.700 -0.023 0.000 2.368 362 S HA -0.162 4.307 4.470 -0.001 0.000 0.225 362 S C 1.962 176.554 174.600 -0.014 0.000 1.030 362 S CA 1.572 59.762 58.200 -0.017 0.000 0.999 362 S CB -0.453 62.737 63.200 -0.016 0.000 0.844 362 S HN 0.328 nan 8.310 nan 0.000 0.459 363 V N 2.334 122.240 119.914 -0.013 0.000 2.343 363 V HA -0.137 3.982 4.120 -0.001 0.000 0.247 363 V C 2.442 178.530 176.094 -0.009 0.000 1.051 363 V CA 1.700 63.994 62.300 -0.009 0.000 1.036 363 V CB -0.684 31.135 31.823 -0.007 0.000 0.654 363 V HN 0.491 nan 8.190 nan 0.000 0.451 364 L N -0.111 121.105 121.223 -0.012 0.000 2.042 364 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 364 L C 2.675 179.538 176.870 -0.011 0.000 1.076 364 L CA 2.048 56.882 54.840 -0.011 0.000 0.749 364 L CB -0.599 41.451 42.059 -0.014 0.000 0.893 364 L HN 0.411 nan 8.230 nan 0.000 0.432 365 E N 0.559 120.751 120.200 -0.012 0.000 2.110 365 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 365 E C 0.919 177.514 176.600 -0.009 0.000 0.988 365 E CA 1.025 57.419 56.400 -0.011 0.000 0.804 365 E CB 0.185 29.878 29.700 -0.012 0.000 0.745 365 E HN 0.241 nan 8.360 nan 0.000 0.458 371 E N 2.419 122.611 120.200 -0.013 0.000 2.417 371 E HA 0.106 4.455 4.350 -0.001 0.000 0.261 371 E C -2.235 174.353 176.600 -0.019 0.000 1.000 371 E CA -1.701 54.689 56.400 -0.017 0.000 0.919 371 E CB 0.047 29.738 29.700 -0.015 0.000 0.955 371 E HN 0.175 nan 8.360 nan 0.000 0.455 372 P HA -0.012 nan 4.420 nan 0.000 0.264 372 P C 0.355 177.637 177.300 -0.030 0.000 1.193 372 P CA 0.172 63.256 63.100 -0.028 0.000 0.763 372 P CB 0.540 32.219 31.700 -0.035 0.000 0.810 373 Q N 0.861 120.645 119.800 -0.026 0.000 2.319 373 Q HA 0.150 4.489 4.340 -0.001 0.000 0.209 373 Q C 0.648 176.630 176.000 -0.030 0.000 0.884 373 Q CA 0.407 56.195 55.803 -0.026 0.000 0.938 373 Q CB -0.087 28.640 28.738 -0.019 0.000 1.098 373 Q HN 0.662 nan 8.270 nan 0.000 0.517 374 C N -4.948 114.333 119.300 -0.032 0.000 3.284 374 C HA 0.516 4.975 4.460 -0.001 0.000 0.348 374 C C 1.748 176.718 174.990 -0.034 0.000 1.448 374 C CA -0.816 58.181 59.018 -0.034 0.000 1.223 374 C CB 0.431 28.154 27.740 -0.029 0.000 1.588 374 C HN -0.074 nan 8.230 nan 0.000 0.451 375 V N 1.398 121.291 119.914 -0.034 0.000 2.407 375 V HA -0.132 3.987 4.120 -0.001 0.000 0.248 375 V C 2.204 178.284 176.094 -0.023 0.000 1.055 375 V CA 2.616 64.898 62.300 -0.029 0.000 1.049 375 V CB -0.642 31.163 31.823 -0.030 0.000 0.662 375 V HN 0.924 nan 8.190 nan 0.000 0.455 376 D N 0.076 120.462 120.400 -0.023 0.000 2.144 376 D HA -0.157 4.482 4.640 -0.001 0.000 0.199 376 D C 1.892 178.181 176.300 -0.018 0.000 0.984 376 D CA 1.332 55.321 54.000 -0.019 0.000 0.834 376 D CB -0.220 40.569 40.800 -0.018 0.000 0.955 376 D HN 0.430 nan 8.370 nan 0.000 0.465 377 D N -0.018 120.369 120.400 -0.020 0.000 2.144 377 D HA -0.091 4.549 4.640 -0.001 0.000 0.200 377 D C 2.306 178.594 176.300 -0.020 0.000 0.978 377 D CA 0.286 54.275 54.000 -0.019 0.000 0.833 377 D CB -0.254 40.533 40.800 -0.021 0.000 0.961 377 D HN 0.062 nan 8.370 nan 0.000 0.470 378 V N 1.037 120.936 119.914 -0.023 0.000 2.332 378 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 378 V C 2.527 178.611 176.094 -0.017 0.000 1.055 378 V CA 1.242 63.528 62.300 -0.024 0.000 1.038 378 V CB -0.411 31.395 31.823 -0.028 0.000 0.651 378 V HN 0.214 nan 8.190 nan 0.000 0.450 379 L N -0.552 120.662 121.223 -0.015 0.000 2.217 379 L HA -0.074 4.266 4.340 -0.001 0.000 0.211 379 L C 2.520 179.384 176.870 -0.010 0.000 1.107 379 L CA 1.155 55.988 54.840 -0.011 0.000 0.783 379 L CB -0.501 41.552 42.059 -0.011 0.000 0.919 379 L HN 0.287 nan 8.230 nan 0.000 0.442 380 S N -0.408 115.286 115.700 -0.011 0.000 2.371 380 S HA -0.115 4.354 4.470 -0.001 0.000 0.224 380 S C 2.055 176.650 174.600 -0.009 0.000 1.029 380 S CA 1.022 59.216 58.200 -0.010 0.000 0.978 380 S CB -0.185 63.008 63.200 -0.010 0.000 0.833 380 S HN 0.153 nan 8.310 nan 0.000 0.466 381 V N 2.212 122.120 119.914 -0.011 0.000 2.358 381 V HA -0.203 3.917 4.120 -0.001 0.000 0.246 381 V C 2.234 178.323 176.094 -0.008 0.000 1.047 381 V CA 2.110 64.404 62.300 -0.010 0.000 1.035 381 V CB -0.777 31.038 31.823 -0.012 0.000 0.658 381 V HN 0.478 nan 8.190 nan 0.000 0.452 382 D N 0.482 120.877 120.400 -0.008 0.000 2.084 382 D HA -0.165 4.475 4.640 -0.001 0.000 0.194 382 D C 2.120 178.418 176.300 -0.004 0.000 0.990 382 D CA 1.583 55.579 54.000 -0.006 0.000 0.826 382 D CB -0.194 40.602 40.800 -0.007 0.000 0.971 382 D HN 0.350 nan 8.370 nan 0.000 0.453 383 A N 0.108 122.925 122.820 -0.004 0.000 1.972 383 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 383 A C 2.125 179.708 177.584 -0.002 0.000 1.169 383 A CA 1.513 53.548 52.037 -0.003 0.000 0.635 383 A CB -0.836 18.162 19.000 -0.004 0.000 0.810 383 A HN 0.411 nan 8.150 nan 0.000 0.446 384 N N -0.006 118.692 118.700 -0.003 0.000 2.171 384 N HA -0.075 4.664 4.740 -0.001 0.000 0.184 384 N C 1.943 177.452 175.510 -0.002 0.000 1.021 384 N CA 1.095 54.143 53.050 -0.003 0.000 0.854 384 N CB -0.141 38.343 38.487 -0.004 0.000 0.994 384 N HN 0.373 nan 8.380 nan 0.000 0.426 385 A N 1.398 124.216 122.820 -0.002 0.000 1.972 385 A HA -0.079 4.240 4.320 -0.001 0.000 0.219 385 A C 2.226 179.810 177.584 0.001 0.000 1.169 385 A CA 0.841 52.877 52.037 -0.001 0.000 0.635 385 A CB -0.375 18.624 19.000 -0.002 0.000 0.810 385 A HN 0.300 nan 8.150 nan 0.000 0.446 386 R N -0.788 119.713 120.500 0.001 0.000 2.092 386 R HA -0.119 4.220 4.340 -0.001 0.000 0.231 386 R C 2.267 178.569 176.300 0.004 0.000 1.119 386 R CA 1.456 57.558 56.100 0.004 0.000 0.970 386 R CB -0.206 30.096 30.300 0.004 0.000 0.864 386 R HN 0.774 nan 8.270 nan 0.000 0.440 387 E N 0.247 120.449 120.200 0.002 0.000 2.072 387 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 387 E C 1.809 178.411 176.600 0.002 0.000 0.985 387 E CA 1.223 57.624 56.400 0.002 0.000 0.801 387 E CB 0.223 29.924 29.700 0.001 0.000 0.750 387 E HN 0.089 nan 8.360 nan 0.000 0.452 388 V N 1.129 121.044 119.914 0.001 0.000 2.358 388 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 388 V C 2.419 178.514 176.094 0.001 0.000 1.047 388 V CA 1.692 63.992 62.300 0.000 0.000 1.035 388 V CB -0.667 31.155 31.823 -0.002 0.000 0.658 388 V HN 0.412 nan 8.190 nan 0.000 0.452 389 A N -0.091 122.730 122.820 0.003 0.000 1.933 389 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 389 A C 2.385 179.974 177.584 0.008 0.000 1.175 389 A CA 1.730 53.770 52.037 0.005 0.000 0.628 389 A CB -0.479 18.525 19.000 0.006 0.000 0.814 389 A HN 0.487 nan 8.150 nan 0.000 0.444 390 R N -0.300 120.205 120.500 0.009 0.000 2.081 390 R HA -0.125 4.215 4.340 -0.001 0.000 0.235 390 R C 2.247 178.552 176.300 0.009 0.000 1.131 390 R CA 1.789 57.896 56.100 0.011 0.000 0.960 390 R CB -0.264 30.042 30.300 0.009 0.000 0.856 390 R HN 0.508 nan 8.270 nan 0.000 0.436 391 K N 0.239 120.643 120.400 0.006 0.000 2.026 391 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 391 K C 2.036 178.639 176.600 0.005 0.000 1.048 391 K CA 1.191 57.481 56.287 0.005 0.000 0.929 391 K CB 0.020 32.522 32.500 0.003 0.000 0.713 391 K HN 0.098 nan 8.250 nan 0.000 0.439 392 E N 0.794 120.996 120.200 0.004 0.000 2.077 392 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 392 E C 1.208 177.812 176.600 0.007 0.000 0.989 392 E CA 0.511 56.913 56.400 0.003 0.000 0.800 392 E CB -0.407 29.293 29.700 -0.000 0.000 0.746 392 E HN 0.009 nan 8.360 nan 0.000 0.452 396 L N 0.634 121.865 121.223 0.012 0.000 3.110 396 L HA 0.655 4.994 4.340 -0.001 0.000 0.266 396 L C 0.071 176.954 176.870 0.022 0.000 1.257 396 L CA -0.298 54.552 54.840 0.015 0.000 1.038 396 L CB 1.179 43.248 42.059 0.016 0.000 1.395 396 L HN 0.088 nan 8.230 nan 0.000 0.566 397 A N -0.324 122.508 122.820 0.020 0.000 2.282 397 A HA 0.732 5.052 4.320 -0.001 0.000 0.319 397 A C 0.460 178.055 177.584 0.018 0.000 1.121 397 A CA -0.239 51.811 52.037 0.022 0.000 0.836 397 A CB 0.864 19.876 19.000 0.020 0.000 1.146 397 A HN 0.178 nan 8.150 nan 0.000 0.494 398 S N 0.000 115.711 115.700 0.018 0.000 2.498 398 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 398 S CA 0.000 58.208 58.200 0.014 0.000 1.107 398 S CB 0.000 63.208 63.200 0.014 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517