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 1ucx_1_C DATA FIRST_RESID 14 DATA SEQUENCE IQKLNALKPD NRIESEGGLI ETWNPNNKPF QCAGVALSRC TLNRNALRRP DATA SEQUENCE SYTNGPQEIY IQQGKGIFGM IYPGcPSTXX XXXXXXXXXX XXXXXXRHQK DATA SEQUENCE IYNFREGDLI AVPTGVAWWM YNNEDTPVVA VSIIDTNSLE NQLDQMPRRF DATA SEQUENCE YLAGNQEQEF LKYQQXXXXX XXXXXXXXXX XXXXGGSILS GFTLEFLEHA DATA SEQUENCE FSVDKQIAKN LQGEXXXXXK GAIVTVKGGL SVIKPXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXIcTMRLR HNIGQTSSPD DATA SEQUENCE IYNPQAGSVT TATSLDFPAL SWLRLSAEFG SLRKNAMFVP HYNLNANSII DATA SEQUENCE YALNGRALIQ VVNCNGERVF DGELQEGRVL IVPQNFVVAA RSQSDNFEYV DATA SEQUENCE SFKTNDTPMI GTLAGANSLL NALPEEVIQH TFNLKSQQAR QIKNNNPFKF DATA SEQUENCE LVPPQES 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 14 I HA 0.000 nan 4.170 nan 0.000 0.288 14 I C 0.000 176.189 176.117 0.119 0.000 1.063 14 I CA 0.000 61.373 61.300 0.122 0.000 1.566 14 I CB 0.000 38.081 38.000 0.134 0.000 1.214 15 Q N 2.753 122.603 119.800 0.083 0.000 2.391 15 Q HA 0.288 4.628 4.340 0.000 0.000 0.211 15 Q C 0.062 176.104 176.000 0.070 0.000 0.908 15 Q CA 0.770 56.609 55.803 0.060 0.000 0.920 15 Q CB 0.891 29.654 28.738 0.043 0.000 1.056 15 Q HN 0.442 nan 8.270 nan 0.000 0.523 16 K N 0.753 121.208 120.400 0.092 0.000 2.695 16 K HA 0.332 4.653 4.320 0.000 0.000 0.255 16 K C -1.186 175.501 176.600 0.145 0.000 1.016 16 K CA -0.183 56.174 56.287 0.116 0.000 0.928 16 K CB 1.259 33.814 32.500 0.092 0.000 1.235 16 K HN 0.025 nan 8.250 nan 0.000 0.467 17 L N 3.257 124.593 121.223 0.187 0.000 2.410 17 L HA 0.203 4.543 4.340 0.000 0.000 0.273 17 L C -0.162 176.871 176.870 0.271 0.000 1.152 17 L CA -0.077 54.856 54.840 0.155 0.000 0.855 17 L CB 0.241 42.361 42.059 0.102 0.000 1.129 17 L HN 0.503 nan 8.230 nan 0.000 0.463 18 N N 1.404 120.210 118.700 0.177 0.000 2.272 18 N HA 0.556 5.296 4.740 0.000 0.000 0.305 18 N C -0.615 174.990 175.510 0.158 0.000 1.103 18 N CA -0.656 52.555 53.050 0.268 0.000 0.791 18 N CB 1.751 40.360 38.487 0.203 0.000 1.356 18 N HN 0.657 nan 8.380 nan 0.000 0.486 19 A N 1.713 124.681 122.820 0.246 0.000 2.484 19 A HA 0.285 4.605 4.320 0.000 0.000 0.268 19 A C -0.309 177.402 177.584 0.211 0.000 1.114 19 A CA 0.026 52.156 52.037 0.156 0.000 0.780 19 A CB -0.625 18.510 19.000 0.226 0.000 1.061 19 A HN 0.615 nan 8.150 nan 0.000 0.505 20 L N 3.061 124.444 121.223 0.267 0.000 2.322 20 L HA 0.447 4.787 4.340 0.000 0.000 0.279 20 L C 0.494 177.696 176.870 0.555 0.000 1.036 20 L CA -0.463 54.615 54.840 0.397 0.000 0.807 20 L CB 1.461 43.829 42.059 0.514 0.000 1.226 20 L HN 0.679 nan 8.230 nan 0.000 0.433 21 K N 2.438 123.021 120.400 0.304 0.000 2.211 21 K HA 0.532 4.852 4.320 0.000 0.000 0.237 21 K C -2.446 173.831 176.600 -0.539 0.000 1.002 21 K CA -1.759 54.560 56.287 0.053 0.000 0.885 21 K CB 1.275 33.780 32.500 0.008 0.000 1.136 21 K HN 0.311 nan 8.250 nan 0.000 0.448 22 P HA -0.023 nan 4.420 nan 0.000 0.272 22 P C -0.695 176.355 177.300 -0.416 0.000 1.230 22 P CA 0.236 62.660 63.100 -1.128 0.000 0.788 22 P CB 0.524 31.590 31.700 -1.057 0.000 0.949 23 D N -0.284 119.993 120.400 -0.204 0.000 2.563 23 D HA 0.099 4.739 4.640 0.000 0.000 0.237 23 D C -0.543 175.744 176.300 -0.022 0.000 1.282 23 D CA -0.186 53.782 54.000 -0.053 0.000 0.816 23 D CB -0.319 40.513 40.800 0.053 0.000 1.066 23 D HN 0.183 nan 8.370 nan 0.000 0.501 24 N N 0.358 119.019 118.700 -0.065 0.000 2.572 24 N HA 0.260 5.000 4.740 0.000 0.000 0.287 24 N C -1.636 173.816 175.510 -0.096 0.000 1.136 24 N CA -0.346 52.658 53.050 -0.076 0.000 0.900 24 N CB 1.647 40.094 38.487 -0.067 0.000 1.484 24 N HN -0.068 nan 8.380 nan 0.000 0.526 25 R N 2.922 123.369 120.500 -0.088 0.000 2.514 25 R HA 0.625 4.965 4.340 0.000 0.000 0.301 25 R C -0.466 175.789 176.300 -0.074 0.000 0.962 25 R CA -0.662 55.394 56.100 -0.073 0.000 0.882 25 R CB 1.791 32.057 30.300 -0.057 0.000 1.143 25 R HN 0.472 nan 8.270 nan 0.000 0.452 26 I N 2.470 123.000 120.570 -0.066 0.000 2.517 26 I HA 0.155 4.325 4.170 0.000 0.000 0.280 26 I C -0.464 175.623 176.117 -0.050 0.000 1.061 26 I CA -0.419 60.839 61.300 -0.071 0.000 1.091 26 I CB 1.923 39.865 38.000 -0.096 0.000 1.205 26 I HN 0.487 nan 8.210 nan 0.000 0.459 27 E N 4.171 124.345 120.200 -0.043 0.000 2.220 27 E HA 0.225 4.576 4.350 0.000 0.000 0.272 27 E C -0.370 176.209 176.600 -0.035 0.000 1.099 27 E CA 0.038 56.420 56.400 -0.030 0.000 0.907 27 E CB 0.949 30.634 29.700 -0.025 0.000 1.022 27 E HN 0.459 nan 8.360 nan 0.000 0.428 28 S N 2.191 117.874 115.700 -0.027 0.000 2.745 28 S HA 0.048 4.518 4.470 0.000 0.000 0.292 28 S C 1.203 175.792 174.600 -0.019 0.000 1.133 28 S CA -0.866 57.315 58.200 -0.032 0.000 0.998 28 S CB 1.464 64.644 63.200 -0.032 0.000 1.087 28 S HN 0.699 nan 8.310 nan 0.000 0.551 29 E N 0.871 121.060 120.200 -0.019 0.000 2.070 29 E HA -0.181 4.169 4.350 0.000 0.000 0.197 29 E C 1.188 177.789 176.600 0.002 0.000 1.004 29 E CA 1.364 57.758 56.400 -0.010 0.000 0.805 29 E CB -0.304 29.390 29.700 -0.010 0.000 0.744 29 E HN 0.773 nan 8.360 nan 0.000 0.451 30 G N -0.746 108.060 108.800 0.010 0.000 3.774 30 G HA2 0.475 4.435 3.960 0.000 0.000 0.287 30 G HA3 0.475 4.435 3.960 0.000 0.000 0.287 30 G C -0.055 174.858 174.900 0.022 0.000 1.030 30 G CA 0.202 45.312 45.100 0.017 0.000 0.824 30 G HN 0.449 nan 8.290 nan 0.000 0.518 31 G N -0.686 108.126 108.800 0.020 0.000 2.570 31 G HA2 0.567 4.527 3.960 0.000 0.000 0.310 31 G HA3 0.567 4.527 3.960 0.000 0.000 0.310 31 G C -2.359 172.554 174.900 0.022 0.000 1.266 31 G CA -0.615 44.503 45.100 0.030 0.000 0.825 31 G HN 0.698 nan 8.290 nan 0.000 0.483 32 L N -0.733 120.510 121.223 0.034 0.000 2.506 32 L HA 0.834 5.174 4.340 0.000 0.000 0.257 32 L C -1.702 175.190 176.870 0.037 0.000 0.964 32 L CA -0.565 54.289 54.840 0.024 0.000 0.836 32 L CB 2.080 44.156 42.059 0.028 0.000 1.384 32 L HN 0.551 nan 8.230 nan 0.000 0.410 33 I N 2.842 123.420 120.570 0.014 0.000 2.499 33 I HA 0.465 4.635 4.170 0.000 0.000 0.288 33 I C -0.807 175.307 176.117 -0.004 0.000 1.048 33 I CA -0.341 60.971 61.300 0.019 0.000 1.062 33 I CB 2.052 40.049 38.000 -0.006 0.000 1.238 33 I HN 0.545 nan 8.210 nan 0.000 0.426 34 E N 4.163 124.386 120.200 0.038 0.000 2.187 34 E HA 0.588 4.938 4.350 0.000 0.000 0.268 34 E C -0.894 175.758 176.600 0.087 0.000 0.896 34 E CA -0.720 55.683 56.400 0.005 0.000 0.766 34 E CB 2.234 31.927 29.700 -0.012 0.000 1.142 34 E HN 0.630 nan 8.360 nan 0.000 0.408 35 T N -0.680 113.905 114.554 0.050 0.000 2.886 35 T HA 0.398 4.748 4.350 0.000 0.000 0.292 35 T C -0.630 174.239 174.700 0.280 0.000 1.012 35 T CA -0.884 61.352 62.100 0.225 0.000 0.982 35 T CB 0.804 69.702 68.868 0.050 0.000 1.018 35 T HN 0.375 nan 8.240 nan 0.000 0.451 36 W N 2.043 123.346 121.300 0.005 0.000 2.381 36 W HA 0.327 4.987 4.660 0.000 0.000 0.329 36 W C 0.722 177.034 176.519 -0.345 0.000 1.157 36 W CA -0.761 56.521 57.345 -0.105 0.000 1.240 36 W CB 1.147 30.476 29.460 -0.218 0.000 1.199 36 W HN 0.647 nan 8.180 nan 0.000 0.579 37 N N 4.562 123.204 118.700 -0.097 0.000 2.427 37 N HA -0.007 4.734 4.740 0.000 0.000 0.269 37 N C -1.374 173.898 175.510 -0.396 0.000 1.235 37 N CA -0.655 52.124 53.050 -0.451 0.000 0.934 37 N CB 1.137 39.583 38.487 -0.067 0.000 1.121 37 N HN 0.086 nan 8.380 nan 0.000 0.480 38 P HA 0.072 nan 4.420 nan 0.000 0.249 38 P C -0.308 176.937 177.300 -0.092 0.000 1.229 38 P CA 0.577 63.474 63.100 -0.339 0.000 0.788 38 P CB 0.243 31.717 31.700 -0.376 0.000 1.072 39 N N -0.652 118.007 118.700 -0.069 0.000 2.184 39 N HA 0.059 4.799 4.740 0.000 0.000 0.206 39 N C -0.125 175.429 175.510 0.073 0.000 1.151 39 N CA -0.373 52.689 53.050 0.019 0.000 0.878 39 N CB -0.092 38.407 38.487 0.020 0.000 1.014 39 N HN 0.018 nan 8.380 nan 0.000 0.512 40 N N 1.326 120.100 118.700 0.124 0.000 2.492 40 N HA -0.007 4.733 4.740 0.000 0.000 0.262 40 N C 0.946 176.531 175.510 0.125 0.000 1.202 40 N CA 0.127 53.262 53.050 0.142 0.000 0.926 40 N CB 0.842 39.451 38.487 0.203 0.000 1.078 40 N HN 0.028 nan 8.380 nan 0.000 0.454 41 K N 2.253 122.702 120.400 0.081 0.000 2.127 41 K HA -0.167 4.153 4.320 0.000 0.000 0.208 41 K C -0.988 175.624 176.600 0.020 0.000 1.047 41 K CA 1.477 57.795 56.287 0.051 0.000 0.927 41 K CB -0.541 31.987 32.500 0.046 0.000 0.716 41 K HN 0.411 nan 8.250 nan 0.000 0.450 42 P HA -0.156 nan 4.420 nan 0.000 0.214 42 P C 0.944 178.134 177.300 -0.184 0.000 1.163 42 P CA 1.345 64.358 63.100 -0.145 0.000 0.883 42 P CB -0.034 31.523 31.700 -0.239 0.000 0.788 43 F N -0.556 119.385 119.950 -0.016 0.000 2.325 43 F HA -0.095 4.432 4.527 0.000 0.000 0.299 43 F C 2.434 178.206 175.800 -0.048 0.000 1.090 43 F CA 1.122 59.099 58.000 -0.039 0.000 1.392 43 F CB -0.852 38.126 39.000 -0.036 0.000 1.053 43 F HN -0.078 nan 8.300 nan 0.000 0.521 44 Q N -0.891 118.987 119.800 0.130 0.000 2.084 44 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 44 Q C 2.652 178.666 176.000 0.023 0.000 0.978 44 Q CA 1.689 57.529 55.803 0.061 0.000 0.844 44 Q CB -1.270 27.495 28.738 0.044 0.000 0.898 44 Q HN 0.534 nan 8.270 nan 0.000 0.426 45 C N 0.348 119.644 119.300 -0.006 0.000 2.466 45 C HA 0.070 4.530 4.460 0.000 0.000 0.278 45 C C 2.809 177.764 174.990 -0.059 0.000 1.288 45 C CA 0.976 59.967 59.018 -0.045 0.000 1.722 45 C CB -0.949 26.742 27.740 -0.082 0.000 2.017 45 C HN 0.531 nan 8.230 nan 0.000 0.488 46 A N -0.384 122.400 122.820 -0.059 0.000 1.873 46 A HA 0.324 4.645 4.320 0.000 0.000 0.215 46 A C 2.088 179.665 177.584 -0.012 0.000 1.186 46 A CA 2.007 54.012 52.037 -0.054 0.000 0.616 46 A CB -1.308 17.652 19.000 -0.067 0.000 0.823 46 A HN 1.777 nan 8.150 nan 0.000 0.442 47 G N -1.477 107.338 108.800 0.025 0.000 2.165 47 G HA2 0.011 3.971 3.960 0.000 0.000 0.226 47 G HA3 0.011 3.971 3.960 0.000 0.000 0.226 47 G C 0.186 175.089 174.900 0.004 0.000 1.035 47 G CA 0.636 45.743 45.100 0.011 0.000 0.744 47 G HN 1.823 nan 8.290 nan 0.000 0.501 48 V N -3.339 116.607 119.914 0.054 0.000 3.046 48 V HA 1.024 5.144 4.120 0.000 0.000 0.316 48 V C 0.183 176.254 176.094 -0.038 0.000 1.104 48 V CA -0.692 61.612 62.300 0.008 0.000 1.006 48 V CB 2.114 33.953 31.823 0.027 0.000 1.058 48 V HN 1.874 nan 8.190 nan 0.000 0.440 49 A N 2.586 125.296 122.820 -0.183 0.000 2.343 49 A HA 0.835 5.155 4.320 0.000 0.000 0.308 49 A C -0.953 176.477 177.584 -0.257 0.000 1.092 49 A CA -0.592 51.252 52.037 -0.322 0.000 0.751 49 A CB 1.314 20.061 19.000 -0.422 0.000 1.203 49 A HN 1.154 nan 8.150 nan 0.000 0.452 50 L N 1.791 122.790 121.223 -0.373 0.000 2.344 50 L HA 0.802 5.142 4.340 0.000 0.000 0.272 50 L C 0.219 177.115 176.870 0.044 0.000 1.035 50 L CA -0.173 54.498 54.840 -0.281 0.000 0.807 50 L CB 1.900 43.625 42.059 -0.557 0.000 1.237 50 L HN 0.720 nan 8.230 nan 0.000 0.442 51 S N 2.860 118.580 115.700 0.033 0.000 2.533 51 S HA 0.504 4.974 4.470 0.000 0.000 0.271 51 S C -1.262 173.445 174.600 0.178 0.000 1.143 51 S CA -0.778 57.559 58.200 0.228 0.000 0.891 51 S CB 1.323 64.664 63.200 0.234 0.000 1.105 51 S HN 0.676 nan 8.310 nan 0.000 0.468 52 R N 3.590 124.279 120.500 0.315 0.000 2.358 52 R HA 0.530 4.870 4.340 0.000 0.000 0.309 52 R C -1.442 174.965 176.300 0.178 0.000 1.026 52 R CA -0.383 55.858 56.100 0.236 0.000 0.909 52 R CB 0.040 30.569 30.300 0.382 0.000 1.153 52 R HN 0.708 nan 8.270 nan 0.000 0.515 53 C N 2.834 122.222 119.300 0.146 0.000 2.325 53 C HA 0.372 4.833 4.460 0.000 0.000 0.347 53 C C 0.639 175.706 174.990 0.128 0.000 1.263 53 C CA -0.315 58.785 59.018 0.137 0.000 1.806 53 C CB 0.759 28.600 27.740 0.168 0.000 2.405 53 C HN 0.687 nan 8.230 nan 0.000 0.537 54 T N 5.306 119.926 114.554 0.110 0.000 2.786 54 T HA 0.678 5.028 4.350 0.000 0.000 0.283 54 T C -0.847 173.905 174.700 0.086 0.000 0.992 54 T CA -0.503 61.658 62.100 0.102 0.000 0.954 54 T CB 0.106 69.033 68.868 0.098 0.000 0.934 54 T HN 0.577 nan 8.240 nan 0.000 0.440 55 L N 4.384 125.660 121.223 0.089 0.000 2.349 55 L HA 0.603 4.943 4.340 0.000 0.000 0.278 55 L C 0.560 177.451 176.870 0.035 0.000 0.996 55 L CA -1.179 53.703 54.840 0.069 0.000 0.825 55 L CB 1.269 43.386 42.059 0.096 0.000 1.243 55 L HN 0.574 nan 8.230 nan 0.000 0.412 56 N N 1.561 120.271 118.700 0.016 0.000 2.290 56 N HA 0.213 4.953 4.740 0.000 0.000 0.269 56 N C -0.100 175.383 175.510 -0.045 0.000 1.295 56 N CA -0.801 52.246 53.050 -0.005 0.000 0.932 56 N CB 0.530 39.019 38.487 0.003 0.000 1.128 56 N HN 0.548 nan 8.380 nan 0.000 0.532 57 R N 0.670 121.142 120.500 -0.046 0.000 2.623 57 R HA -0.085 4.256 4.340 0.000 0.000 0.271 57 R C -0.187 176.066 176.300 -0.078 0.000 1.043 57 R CA 0.549 56.604 56.100 -0.075 0.000 1.083 57 R CB -0.131 30.147 30.300 -0.038 0.000 0.974 57 R HN 0.709 nan 8.270 nan 0.000 0.436 58 N N 0.197 118.805 118.700 -0.154 0.000 2.815 58 N HA -0.279 4.461 4.740 0.000 0.000 0.247 58 N C -0.942 174.549 175.510 -0.032 0.000 1.030 58 N CA 0.746 53.748 53.050 -0.081 0.000 0.881 58 N CB -0.717 37.822 38.487 0.087 0.000 1.134 58 N HN 0.706 nan 8.380 nan 0.000 0.582 59 A N 0.521 123.269 122.820 -0.119 0.000 2.425 59 A HA 0.502 4.822 4.320 0.000 0.000 0.249 59 A C 0.105 177.783 177.584 0.157 0.000 1.084 59 A CA 0.041 52.094 52.037 0.027 0.000 0.781 59 A CB 0.578 19.590 19.000 0.020 0.000 1.019 59 A HN 0.255 nan 8.150 nan 0.000 0.490 60 L N 3.367 124.755 121.223 0.276 0.000 2.406 60 L HA 0.391 4.731 4.340 0.000 0.000 0.270 60 L C -0.056 176.953 176.870 0.232 0.000 0.982 60 L CA -0.410 54.662 54.840 0.387 0.000 0.843 60 L CB 1.161 43.426 42.059 0.343 0.000 1.225 60 L HN 0.957 nan 8.230 nan 0.000 0.412 61 R N 4.842 125.494 120.500 0.254 0.000 2.370 61 R HA 0.226 4.566 4.340 0.000 0.000 0.309 61 R C -0.070 176.319 176.300 0.149 0.000 1.059 61 R CA -0.379 55.822 56.100 0.168 0.000 0.981 61 R CB 0.617 31.006 30.300 0.149 0.000 0.972 61 R HN 0.645 nan 8.270 nan 0.000 0.437 62 R N 4.859 125.425 120.500 0.110 0.000 2.643 62 R HA 0.102 4.442 4.340 0.000 0.000 0.270 62 R C -2.131 174.225 176.300 0.092 0.000 1.061 62 R CA -1.519 54.639 56.100 0.098 0.000 1.107 62 R CB 0.097 30.448 30.300 0.085 0.000 0.999 62 R HN 0.474 nan 8.270 nan 0.000 0.460 63 P HA -0.052 nan 4.420 nan 0.000 0.264 63 P C -0.749 176.548 177.300 -0.007 0.000 1.193 63 P CA 0.552 63.690 63.100 0.062 0.000 0.763 63 P CB 0.738 32.514 31.700 0.126 0.000 0.810 64 S N 2.344 117.926 115.700 -0.198 0.000 2.625 64 S HA 0.844 5.314 4.470 0.000 0.000 0.271 64 S C -1.405 173.174 174.600 -0.036 0.000 1.161 64 S CA -0.812 57.224 58.200 -0.274 0.000 0.820 64 S CB 1.449 64.178 63.200 -0.786 0.000 1.137 64 S HN 0.479 nan 8.310 nan 0.000 0.470 65 Y N -1.938 118.349 120.300 -0.022 0.000 2.625 65 Y HA 0.878 5.428 4.550 0.000 0.000 0.338 65 Y C -0.906 175.120 175.900 0.209 0.000 1.123 65 Y CA -1.007 57.166 58.100 0.122 0.000 1.046 65 Y CB 1.113 39.612 38.460 0.065 0.000 1.299 65 Y HN 0.744 nan 8.280 nan 0.000 0.464 66 T N 1.351 116.139 114.554 0.389 0.000 2.906 66 T HA 0.227 4.577 4.350 0.000 0.000 0.295 66 T C -0.136 174.728 174.700 0.273 0.000 1.075 66 T CA -1.088 61.202 62.100 0.318 0.000 1.005 66 T CB 1.088 70.077 68.868 0.200 0.000 1.136 66 T HN 0.793 nan 8.240 nan 0.000 0.498 67 N N 0.674 119.526 118.700 0.254 0.000 2.509 67 N HA 0.266 5.006 4.740 0.000 0.000 0.239 67 N C 0.235 175.794 175.510 0.082 0.000 1.215 67 N CA -0.379 52.766 53.050 0.159 0.000 0.882 67 N CB 0.033 38.638 38.487 0.197 0.000 1.189 67 N HN 0.851 nan 8.380 nan 0.000 0.490 68 G N -0.303 108.539 108.800 0.070 0.000 2.523 68 G HA2 0.361 4.321 3.960 0.000 0.000 0.291 68 G HA3 0.361 4.321 3.960 0.000 0.000 0.291 68 G C -3.472 171.444 174.900 0.026 0.000 1.450 68 G CA -1.001 44.117 45.100 0.029 0.000 0.790 68 G HN -0.053 nan 8.290 nan 0.000 0.496 69 P HA 0.225 nan 4.420 nan 0.000 0.268 69 P C -0.588 176.691 177.300 -0.034 0.000 1.204 69 P CA 0.286 63.384 63.100 -0.003 0.000 0.768 69 P CB 0.914 32.609 31.700 -0.007 0.000 0.842 70 Q N 1.907 121.675 119.800 -0.054 0.000 2.372 70 Q HA 0.417 4.757 4.340 0.000 0.000 0.273 70 Q C -1.395 174.521 176.000 -0.141 0.000 1.078 70 Q CA -0.700 55.042 55.803 -0.101 0.000 0.806 70 Q CB 1.879 30.564 28.738 -0.090 0.000 1.332 70 Q HN 0.366 nan 8.270 nan 0.000 0.435 71 E N 4.897 125.007 120.200 -0.151 0.000 2.281 71 E HA 0.345 4.695 4.350 0.000 0.000 0.266 71 E C -1.499 175.045 176.600 -0.094 0.000 0.893 71 E CA -0.496 55.842 56.400 -0.103 0.000 0.798 71 E CB 1.160 30.854 29.700 -0.011 0.000 1.245 71 E HN 0.660 nan 8.360 nan 0.000 0.410 72 I N 4.701 125.185 120.570 -0.144 0.000 2.321 72 I HA 0.247 4.417 4.170 0.000 0.000 0.291 72 I C -0.846 175.258 176.117 -0.022 0.000 0.998 72 I CA -0.934 60.267 61.300 -0.164 0.000 1.227 72 I CB 0.872 38.608 38.000 -0.440 0.000 1.368 72 I HN 0.524 nan 8.210 nan 0.000 0.466 73 Y N 7.634 127.943 120.300 0.016 0.000 2.331 73 Y HA 0.530 5.080 4.550 0.000 0.000 0.338 73 Y C -0.610 175.263 175.900 -0.045 0.000 0.992 73 Y CA -0.891 57.210 58.100 0.003 0.000 1.121 73 Y CB 1.061 39.567 38.460 0.076 0.000 1.184 73 Y HN 0.402 nan 8.280 nan 0.000 0.469 74 I N 6.243 126.310 120.570 -0.838 0.000 2.322 74 I HA 0.104 4.274 4.170 0.000 0.000 0.292 74 I C 1.217 176.936 176.117 -0.663 0.000 1.060 74 I CA 0.515 61.481 61.300 -0.556 0.000 1.309 74 I CB 1.337 39.158 38.000 -0.298 0.000 1.415 74 I HN 0.797 nan 8.210 nan 0.000 0.492 75 Q N 5.833 125.518 119.800 -0.191 0.000 2.083 75 Q HA -0.060 4.280 4.340 0.000 0.000 0.198 75 Q C -0.107 175.908 176.000 0.026 0.000 0.969 75 Q CA 1.118 56.959 55.803 0.065 0.000 0.838 75 Q CB 0.420 29.307 28.738 0.248 0.000 0.900 75 Q HN 0.778 nan 8.270 nan 0.000 0.436 76 Q N -2.212 117.604 119.800 0.027 0.000 2.426 76 Q HA 0.627 4.967 4.340 0.000 0.000 0.278 76 Q C -0.781 175.241 176.000 0.037 0.000 1.007 76 Q CA -0.638 55.180 55.803 0.025 0.000 0.850 76 Q CB 2.003 30.770 28.738 0.048 0.000 1.427 76 Q HN 0.191 nan 8.270 nan 0.000 0.391 77 G N 1.055 109.857 108.800 0.005 0.000 2.381 77 G HA2 0.127 4.087 3.960 0.000 0.000 0.672 77 G HA3 0.127 4.087 3.960 0.000 0.000 0.672 77 G C -1.791 173.039 174.900 -0.116 0.000 1.324 77 G CA -0.931 44.154 45.100 -0.025 0.000 0.975 77 G HN 0.572 nan 8.290 nan 0.000 0.593 78 K N -0.052 120.192 120.400 -0.259 0.000 2.615 78 K HA 0.648 4.968 4.320 0.000 0.000 0.249 78 K C 0.311 176.528 176.600 -0.638 0.000 0.977 78 K CA -0.058 55.946 56.287 -0.473 0.000 0.833 78 K CB 1.898 34.242 32.500 -0.260 0.000 1.208 78 K HN 1.188 nan 8.250 nan 0.000 0.443 79 G N 2.112 110.119 108.800 -1.322 0.000 3.058 79 G HA2 0.737 4.697 3.960 0.000 0.000 0.282 79 G HA3 0.737 4.697 3.960 0.000 0.000 0.282 79 G C -1.073 173.582 174.900 -0.409 0.000 1.248 79 G CA -0.853 43.824 45.100 -0.705 0.000 0.822 79 G HN 0.535 nan 8.290 nan 0.000 0.579 80 I N -1.912 118.750 120.570 0.153 0.000 2.740 80 I HA 0.909 5.079 4.170 0.000 0.000 0.303 80 I C -1.141 175.277 176.117 0.500 0.000 1.044 80 I CA -1.166 60.326 61.300 0.320 0.000 1.064 80 I CB 2.323 40.465 38.000 0.238 0.000 1.249 80 I HN 0.537 nan 8.210 nan 0.000 0.433 81 F N 2.194 122.219 119.950 0.125 0.000 2.613 81 F HA 0.958 5.486 4.527 0.000 0.000 0.310 81 F C -0.776 174.784 175.800 -0.401 0.000 1.085 81 F CA -0.556 57.369 58.000 -0.125 0.000 0.945 81 F CB 2.006 41.016 39.000 0.017 0.000 1.298 81 F HN 0.765 nan 8.300 nan 0.000 0.455 82 G N 4.071 112.235 108.800 -1.061 0.000 2.753 82 G HA2 0.549 4.509 3.960 0.000 0.000 0.295 82 G HA3 0.549 4.509 3.960 0.000 0.000 0.295 82 G C -1.971 172.669 174.900 -0.433 0.000 1.437 82 G CA -1.124 43.435 45.100 -0.902 0.000 1.094 82 G HN 0.719 nan 8.290 nan 0.000 0.540 83 M N 2.990 122.494 119.600 -0.160 0.000 2.167 83 M HA 0.392 4.872 4.480 0.000 0.000 0.333 83 M C -0.420 175.981 176.300 0.168 0.000 1.030 83 M CA -0.617 54.746 55.300 0.105 0.000 0.963 83 M CB 2.104 34.777 32.600 0.123 0.000 1.589 83 M HN 0.361 nan 8.290 nan 0.000 0.431 84 I N 2.844 123.544 120.570 0.217 0.000 2.260 84 I HA 0.170 4.340 4.170 0.000 0.000 0.297 84 I C -0.766 175.435 176.117 0.138 0.000 1.143 84 I CA -0.419 60.997 61.300 0.194 0.000 1.271 84 I CB -0.695 37.417 38.000 0.188 0.000 1.461 84 I HN 0.527 nan 8.210 nan 0.000 0.530 85 Y N 9.466 129.800 120.300 0.056 0.000 2.350 85 Y HA 0.294 4.844 4.550 0.000 0.000 0.340 85 Y C -1.325 174.585 175.900 0.017 0.000 1.006 85 Y CA -2.023 56.091 58.100 0.022 0.000 1.166 85 Y CB 1.099 39.556 38.460 -0.004 0.000 1.168 85 Y HN 0.398 nan 8.280 nan 0.000 0.502 86 P HA -0.188 nan 4.420 nan 0.000 0.212 86 P C 0.345 177.749 177.300 0.173 0.000 1.174 86 P CA 1.736 64.849 63.100 0.022 0.000 0.934 86 P CB -0.060 31.572 31.700 -0.114 0.000 0.791 87 G N -0.287 108.711 108.800 0.329 0.000 2.741 87 G HA2 0.380 4.341 3.960 0.000 0.000 0.301 87 G HA3 0.380 4.341 3.960 0.000 0.000 0.301 87 G C -0.496 174.509 174.900 0.175 0.000 0.834 87 G CA -0.066 45.166 45.100 0.221 0.000 1.683 87 G HN 0.333 nan 8.290 nan 0.000 0.506 88 c N 2.518 121.192 118.600 0.123 0.000 3.284 88 c HA 0.605 5.175 4.570 0.000 0.000 0.338 88 c C -2.360 171.761 174.090 0.051 0.000 1.237 88 c CA -0.908 55.462 56.329 0.069 0.000 1.276 88 c CB 2.561 45.132 42.510 0.102 0.000 1.601 88 c HN 0.695 nan 8.230 nan 0.000 0.494 89 P HA 0.371 nan 4.420 nan 0.000 0.296 89 P C -0.945 176.365 177.300 0.016 0.000 1.306 89 P CA -0.039 63.070 63.100 0.015 0.000 0.818 89 P CB 1.282 32.980 31.700 -0.003 0.000 0.969 90 S N 2.479 118.188 115.700 0.016 0.000 2.455 90 S HA 0.322 4.792 4.470 0.000 0.000 0.278 90 S C 0.444 175.016 174.600 -0.046 0.000 1.216 90 S CA 0.198 58.402 58.200 0.008 0.000 1.055 90 S CB -0.527 62.686 63.200 0.023 0.000 0.939 90 S HN 0.839 nan 8.310 nan 0.000 0.494 111 H N 0.040 119.128 119.070 0.031 0.000 3.042 111 H HA 0.472 5.029 4.556 0.000 0.000 0.346 111 H C -1.002 174.361 175.328 0.058 0.000 1.294 111 H CA -0.824 55.257 56.048 0.055 0.000 1.141 111 H CB 0.701 30.507 29.762 0.074 0.000 1.872 111 H HN 0.015 nan 8.280 nan 0.000 0.541 112 Q N 0.920 120.883 119.800 0.272 0.000 2.651 112 Q HA 0.134 4.475 4.340 0.000 0.000 0.224 112 Q C -0.089 176.051 176.000 0.233 0.000 1.094 112 Q CA -0.502 55.417 55.803 0.193 0.000 1.018 112 Q CB 0.657 29.500 28.738 0.174 0.000 1.292 112 Q HN 0.441 nan 8.270 nan 0.000 0.588 113 K N 1.436 121.888 120.400 0.086 0.000 2.472 113 K HA 0.043 4.363 4.320 0.000 0.000 0.280 113 K C -0.553 175.991 176.600 -0.094 0.000 1.028 113 K CA 0.475 56.729 56.287 -0.055 0.000 1.045 113 K CB 0.128 32.518 32.500 -0.184 0.000 0.902 113 K HN 0.399 nan 8.250 nan 0.000 0.478 114 I N 4.976 125.450 120.570 -0.160 0.000 2.354 114 I HA 0.170 4.340 4.170 0.000 0.000 0.292 114 I C -0.598 175.343 176.117 -0.293 0.000 0.989 114 I CA -0.824 60.368 61.300 -0.180 0.000 1.188 114 I CB 0.686 38.668 38.000 -0.030 0.000 1.342 114 I HN 0.401 nan 8.210 nan 0.000 0.457 115 Y N 4.318 124.466 120.300 -0.254 0.000 2.419 115 Y HA 0.377 4.927 4.550 0.000 0.000 0.328 115 Y C 0.371 176.355 175.900 0.140 0.000 1.162 115 Y CA -0.654 57.407 58.100 -0.065 0.000 1.174 115 Y CB 0.933 39.351 38.460 -0.070 0.000 1.228 115 Y HN 0.500 nan 8.280 nan 0.000 0.473 116 N N 1.302 120.184 118.700 0.304 0.000 2.458 116 N HA 0.635 5.375 4.740 0.000 0.000 0.271 116 N C -1.502 174.249 175.510 0.401 0.000 1.210 116 N CA -0.620 52.588 53.050 0.263 0.000 0.978 116 N CB 1.129 39.680 38.487 0.107 0.000 1.206 116 N HN 0.497 nan 8.380 nan 0.000 0.536 117 F N -1.950 118.064 119.950 0.106 0.000 2.668 117 F HA 0.661 5.188 4.527 0.000 0.000 0.309 117 F C -1.309 174.475 175.800 -0.028 0.000 1.117 117 F CA -1.192 56.820 58.000 0.020 0.000 0.951 117 F CB 1.222 40.205 39.000 -0.030 0.000 1.323 117 F HN 0.210 nan 8.300 nan 0.000 0.451 118 R N 0.341 120.922 120.500 0.136 0.000 2.836 118 R HA 0.374 4.714 4.340 0.000 0.000 0.269 118 R C -1.392 174.907 176.300 -0.001 0.000 1.010 118 R CA -1.212 54.887 56.100 -0.001 0.000 0.930 118 R CB 2.107 32.379 30.300 -0.047 0.000 1.218 118 R HN 0.813 nan 8.270 nan 0.000 0.473 119 E N 0.561 120.723 120.200 -0.063 0.000 2.366 119 E HA 0.300 4.650 4.350 0.000 0.000 0.266 119 E C 0.310 176.772 176.600 -0.230 0.000 1.015 119 E CA 0.322 56.633 56.400 -0.148 0.000 0.906 119 E CB 0.629 30.268 29.700 -0.102 0.000 0.979 119 E HN 0.784 nan 8.360 nan 0.000 0.443 120 G N 3.356 111.911 108.800 -0.407 0.000 2.391 120 G HA2 -0.217 3.744 3.960 0.000 0.000 0.204 120 G HA3 -0.217 3.744 3.960 0.000 0.000 0.204 120 G C -0.355 174.347 174.900 -0.330 0.000 1.012 120 G CA -0.187 44.696 45.100 -0.362 0.000 0.651 120 G HN 0.605 nan 8.290 nan 0.000 0.494 121 D N 0.855 121.068 120.400 -0.310 0.000 2.493 121 D HA 0.419 5.059 4.640 0.000 0.000 0.240 121 D C 0.169 176.318 176.300 -0.252 0.000 1.142 121 D CA 0.183 54.030 54.000 -0.255 0.000 0.872 121 D CB 1.539 42.230 40.800 -0.182 0.000 1.173 121 D HN 0.343 nan 8.370 nan 0.000 0.467 122 L N 3.800 124.947 121.223 -0.127 0.000 2.280 122 L HA 0.408 4.748 4.340 0.000 0.000 0.287 122 L C -0.864 176.023 176.870 0.029 0.000 1.023 122 L CA -0.314 54.554 54.840 0.045 0.000 0.819 122 L CB 0.672 42.880 42.059 0.248 0.000 1.212 122 L HN 0.321 nan 8.230 nan 0.000 0.420 123 I N 4.878 125.368 120.570 -0.133 0.000 2.353 123 I HA 0.540 4.711 4.170 0.000 0.000 0.293 123 I C 0.184 176.219 176.117 -0.137 0.000 0.992 123 I CA -0.591 60.556 61.300 -0.257 0.000 1.268 123 I CB 1.696 39.232 38.000 -0.773 0.000 1.387 123 I HN 0.742 nan 8.210 nan 0.000 0.478 124 A N 6.608 129.406 122.820 -0.037 0.000 2.276 124 A HA 0.671 4.991 4.320 0.000 0.000 0.316 124 A C -0.598 176.908 177.584 -0.130 0.000 1.229 124 A CA -0.409 51.560 52.037 -0.113 0.000 0.851 124 A CB 0.924 19.805 19.000 -0.199 0.000 1.165 124 A HN 0.472 nan 8.150 nan 0.000 0.513 125 V N 5.859 125.685 119.914 -0.146 0.000 2.340 125 V HA 0.258 4.378 4.120 0.000 0.000 0.277 125 V C -2.398 173.686 176.094 -0.015 0.000 1.017 125 V CA -1.500 60.732 62.300 -0.113 0.000 0.820 125 V CB 1.186 32.845 31.823 -0.274 0.000 1.028 125 V HN 0.771 nan 8.190 nan 0.000 0.436 126 P HA 0.060 nan 4.420 nan 0.000 0.267 126 P C 0.295 177.657 177.300 0.103 0.000 1.201 126 P CA 0.174 63.355 63.100 0.134 0.000 0.775 126 P CB 0.237 32.079 31.700 0.237 0.000 0.854 127 T N 2.160 116.774 114.554 0.100 0.000 2.866 127 T HA 0.248 4.598 4.350 0.000 0.000 0.293 127 T C 1.535 176.255 174.700 0.033 0.000 1.005 127 T CA 1.357 63.496 62.100 0.066 0.000 1.162 127 T CB -0.628 68.269 68.868 0.049 0.000 0.968 127 T HN 0.842 nan 8.240 nan 0.000 0.530 128 G N 2.512 111.349 108.800 0.061 0.000 2.284 128 G HA2 -0.296 3.664 3.960 0.000 0.000 0.261 128 G HA3 -0.296 3.664 3.960 0.000 0.000 0.261 128 G C 0.371 175.207 174.900 -0.107 0.000 0.997 128 G CA 0.031 45.110 45.100 -0.035 0.000 0.621 128 G HN 0.816 nan 8.290 nan 0.000 0.534 129 V N 2.066 121.958 119.914 -0.036 0.000 2.493 129 V HA 0.421 4.541 4.120 0.000 0.000 0.292 129 V C 1.119 177.324 176.094 0.185 0.000 1.016 129 V CA 0.406 62.691 62.300 -0.025 0.000 1.097 129 V CB 0.730 32.567 31.823 0.023 0.000 0.947 129 V HN 1.166 nan 8.190 nan 0.000 0.479 130 A N 8.101 131.017 122.820 0.161 0.000 2.331 130 A HA 0.709 5.029 4.320 0.000 0.000 0.283 130 A C -0.240 177.567 177.584 0.373 0.000 1.142 130 A CA -0.573 51.639 52.037 0.292 0.000 0.812 130 A CB 0.499 19.636 19.000 0.228 0.000 1.074 130 A HN 0.991 nan 8.150 nan 0.000 0.497 131 W N 1.824 123.250 121.300 0.210 0.000 2.992 131 W HA 0.820 5.480 4.660 0.000 0.000 0.342 131 W C -1.386 175.330 176.519 0.327 0.000 1.176 131 W CA -1.480 55.989 57.345 0.206 0.000 1.118 131 W CB 0.549 30.120 29.460 0.185 0.000 1.457 131 W HN 0.883 nan 8.180 nan 0.000 0.573 132 W N 1.447 122.917 121.300 0.282 0.000 3.217 132 W HA 0.738 5.398 4.660 0.000 0.000 0.323 132 W C -2.185 174.571 176.519 0.396 0.000 1.216 132 W CA -1.648 55.775 57.345 0.129 0.000 1.194 132 W CB 1.212 30.725 29.460 0.088 0.000 1.397 132 W HN 0.483 nan 8.180 nan 0.000 0.537 133 M N 3.945 123.909 119.600 0.607 0.000 2.393 133 M HA 0.543 5.023 4.480 0.000 0.000 0.299 133 M C -2.362 174.322 176.300 0.640 0.000 1.103 133 M CA -0.716 54.945 55.300 0.602 0.000 0.910 133 M CB 3.225 36.167 32.600 0.569 0.000 1.659 133 M HN 0.525 nan 8.290 nan 0.000 0.445 134 Y N 3.518 124.108 120.300 0.483 0.000 2.457 134 Y HA 0.574 5.124 4.550 0.000 0.000 0.343 134 Y C -1.568 174.486 175.900 0.257 0.000 0.994 134 Y CA -0.724 57.594 58.100 0.362 0.000 1.031 134 Y CB 1.557 40.262 38.460 0.408 0.000 1.246 134 Y HN 0.797 nan 8.280 nan 0.000 0.449 135 N N 3.145 121.545 118.700 -0.499 0.000 2.417 135 N HA 0.270 5.010 4.740 0.000 0.000 0.300 135 N C -0.726 174.389 175.510 -0.659 0.000 1.102 135 N CA -0.304 52.501 53.050 -0.408 0.000 0.886 135 N CB 1.580 39.952 38.487 -0.192 0.000 1.203 135 N HN 0.836 nan 8.380 nan 0.000 0.496 136 N N 0.242 118.765 118.700 -0.295 0.000 2.239 136 N HA 0.120 4.860 4.740 0.000 0.000 0.208 136 N C -0.921 174.544 175.510 -0.076 0.000 1.200 136 N CA 0.182 53.141 53.050 -0.152 0.000 0.895 136 N CB 0.473 38.986 38.487 0.043 0.000 1.085 136 N HN 0.535 nan 8.380 nan 0.000 0.500 137 E N 0.188 120.338 120.200 -0.083 0.000 2.330 137 E HA 0.141 4.491 4.350 0.000 0.000 0.256 137 E C 0.277 176.849 176.600 -0.046 0.000 1.146 137 E CA -0.346 56.023 56.400 -0.051 0.000 0.945 137 E CB 0.467 30.137 29.700 -0.050 0.000 1.182 137 E HN 0.087 nan 8.360 nan 0.000 0.480 138 D N 0.550 120.935 120.400 -0.026 0.000 2.117 138 D HA -0.065 4.575 4.640 0.000 0.000 0.198 138 D C -0.031 176.261 176.300 -0.014 0.000 0.982 138 D CA 1.161 55.150 54.000 -0.017 0.000 0.828 138 D CB 0.007 40.802 40.800 -0.007 0.000 0.967 138 D HN 0.322 nan 8.370 nan 0.000 0.464 139 T N 3.538 118.083 114.554 -0.015 0.000 2.817 139 T HA 0.184 4.534 4.350 0.000 0.000 0.295 139 T C -2.275 172.422 174.700 -0.006 0.000 0.958 139 T CA -1.144 60.953 62.100 -0.006 0.000 1.157 139 T CB 1.163 70.027 68.868 -0.008 0.000 0.898 139 T HN -0.060 nan 8.240 nan 0.000 0.536 140 P HA 0.148 nan 4.420 nan 0.000 0.270 140 P C -0.503 176.822 177.300 0.043 0.000 1.223 140 P CA -0.484 62.630 63.100 0.023 0.000 0.785 140 P CB 0.483 32.206 31.700 0.038 0.000 0.923 141 V N 3.485 123.439 119.914 0.067 0.000 2.406 141 V HA 0.151 4.271 4.120 0.000 0.000 0.272 141 V C 0.143 176.308 176.094 0.119 0.000 1.043 141 V CA -0.123 62.252 62.300 0.124 0.000 0.915 141 V CB 1.266 33.220 31.823 0.217 0.000 0.988 141 V HN 0.198 nan 8.190 nan 0.000 0.466 142 V N 4.896 124.877 119.914 0.112 0.000 2.384 142 V HA 0.766 4.886 4.120 0.000 0.000 0.287 142 V C 0.228 176.380 176.094 0.097 0.000 1.020 142 V CA -0.434 61.937 62.300 0.119 0.000 0.850 142 V CB 1.608 33.514 31.823 0.139 0.000 0.987 142 V HN 0.933 nan 8.190 nan 0.000 0.436 143 A N 4.796 127.667 122.820 0.085 0.000 2.466 143 A HA 0.683 5.003 4.320 0.000 0.000 0.291 143 A C -0.702 176.909 177.584 0.045 0.000 1.234 143 A CA -0.470 51.581 52.037 0.022 0.000 0.752 143 A CB 1.407 20.384 19.000 -0.039 0.000 1.153 143 A HN 0.873 nan 8.150 nan 0.000 0.458 144 V N 3.636 123.593 119.914 0.072 0.000 2.546 144 V HA 0.793 4.913 4.120 0.000 0.000 0.284 144 V C 0.024 176.127 176.094 0.014 0.000 1.050 144 V CA 0.735 63.024 62.300 -0.017 0.000 0.981 144 V CB 1.366 33.036 31.823 -0.256 0.000 0.990 144 V HN 1.453 nan 8.190 nan 0.000 0.474 145 S N 6.725 122.316 115.700 -0.182 0.000 2.533 145 S HA 0.714 5.184 4.470 0.000 0.000 0.271 145 S C -0.927 173.378 174.600 -0.492 0.000 1.143 145 S CA -0.774 57.232 58.200 -0.322 0.000 0.891 145 S CB 1.446 64.542 63.200 -0.173 0.000 1.105 145 S HN 1.346 nan 8.310 nan 0.000 0.468 146 I N -0.562 119.616 120.570 -0.653 0.000 2.530 146 I HA 0.700 4.870 4.170 0.000 0.000 0.297 146 I C -0.959 175.008 176.117 -0.250 0.000 1.011 146 I CA -1.302 59.721 61.300 -0.462 0.000 1.107 146 I CB 1.320 38.987 38.000 -0.556 0.000 1.285 146 I HN 0.670 nan 8.210 nan 0.000 0.436 147 I N 4.058 124.522 120.570 -0.177 0.000 2.312 147 I HA 0.164 4.335 4.170 0.000 0.000 0.290 147 I C -0.290 175.754 176.117 -0.121 0.000 1.008 147 I CA -0.184 61.038 61.300 -0.130 0.000 1.226 147 I CB 1.079 38.985 38.000 -0.158 0.000 1.371 147 I HN 0.648 nan 8.210 nan 0.000 0.468 148 D N 5.113 125.462 120.400 -0.085 0.000 2.600 148 D HA -0.028 4.613 4.640 0.000 0.000 0.226 148 D C 1.655 177.921 176.300 -0.057 0.000 1.119 148 D CA -0.012 53.951 54.000 -0.062 0.000 1.051 148 D CB 0.444 41.218 40.800 -0.044 0.000 1.106 148 D HN 0.666 nan 8.370 nan 0.000 0.491 149 T N 0.004 114.512 114.554 -0.077 0.000 2.822 149 T HA -0.267 4.083 4.350 0.000 0.000 0.270 149 T C 1.551 176.227 174.700 -0.041 0.000 1.064 149 T CA 1.133 63.191 62.100 -0.071 0.000 1.131 149 T CB -0.260 68.548 68.868 -0.099 0.000 0.858 149 T HN 0.222 nan 8.240 nan 0.000 0.483 150 N N 0.640 119.320 118.700 -0.034 0.000 2.370 150 N HA 0.223 4.963 4.740 0.000 0.000 0.198 150 N C 0.158 175.655 175.510 -0.022 0.000 1.156 150 N CA -0.150 52.886 53.050 -0.024 0.000 0.839 150 N CB 0.039 38.514 38.487 -0.021 0.000 0.989 150 N HN 0.304 nan 8.380 nan 0.000 0.468 151 S N -0.287 115.399 115.700 -0.023 0.000 2.600 151 S HA 0.100 4.570 4.470 0.000 0.000 0.265 151 S C 1.173 175.762 174.600 -0.019 0.000 1.325 151 S CA -0.566 57.621 58.200 -0.022 0.000 1.002 151 S CB 0.452 63.640 63.200 -0.020 0.000 0.921 151 S HN 0.171 nan 8.310 nan 0.000 0.554 152 L N 2.279 123.488 121.223 -0.024 0.000 2.217 152 L HA 0.089 4.429 4.340 0.000 0.000 0.211 152 L C 2.156 179.013 176.870 -0.022 0.000 1.107 152 L CA 1.613 56.438 54.840 -0.025 0.000 0.783 152 L CB -0.721 41.318 42.059 -0.034 0.000 0.919 152 L HN 0.696 nan 8.230 nan 0.000 0.442 153 E N -0.991 119.197 120.200 -0.021 0.000 2.482 153 E HA -0.087 4.264 4.350 0.000 0.000 0.196 153 E C 0.443 177.041 176.600 -0.003 0.000 1.047 153 E CA 0.011 56.402 56.400 -0.014 0.000 0.869 153 E CB -0.203 29.491 29.700 -0.009 0.000 0.836 153 E HN 0.310 nan 8.360 nan 0.000 0.520 154 N N 1.888 120.587 118.700 -0.001 0.000 2.767 154 N HA 0.004 4.744 4.740 0.000 0.000 0.238 154 N C 0.282 175.798 175.510 0.009 0.000 1.083 154 N CA 0.061 53.116 53.050 0.009 0.000 0.964 154 N CB 0.601 39.090 38.487 0.003 0.000 1.252 154 N HN 0.050 nan 8.380 nan 0.000 0.512 155 Q N 1.837 121.645 119.800 0.013 0.000 2.482 155 Q HA 0.118 4.459 4.340 0.000 0.000 0.209 155 Q C 0.722 176.736 176.000 0.024 0.000 0.961 155 Q CA 0.381 56.192 55.803 0.013 0.000 0.945 155 Q CB 0.727 29.470 28.738 0.008 0.000 1.012 155 Q HN 0.599 nan 8.270 nan 0.000 0.515 156 L N 0.244 121.489 121.223 0.036 0.000 2.718 156 L HA 0.124 4.465 4.340 0.000 0.000 0.147 156 L C 0.442 177.330 176.870 0.031 0.000 1.748 156 L CA -0.421 54.447 54.840 0.047 0.000 2.748 156 L CB 0.023 42.130 42.059 0.079 0.000 2.984 156 L HN 0.173 nan 8.230 nan 0.000 0.700 157 D N -2.127 118.290 120.400 0.028 0.000 2.506 157 D HA 0.121 4.761 4.640 0.000 0.000 0.254 157 D C 0.083 176.384 176.300 0.002 0.000 1.089 157 D CA -0.687 53.322 54.000 0.015 0.000 1.050 157 D CB 0.466 41.276 40.800 0.017 0.000 1.221 157 D HN 0.447 nan 8.370 nan 0.000 0.589 158 Q N -1.091 118.706 119.800 -0.004 0.000 2.541 158 Q HA 0.014 4.354 4.340 0.000 0.000 0.215 158 Q C 0.211 176.188 176.000 -0.038 0.000 0.977 158 Q CA 0.356 56.147 55.803 -0.019 0.000 0.934 158 Q CB -0.157 28.573 28.738 -0.013 0.000 0.988 158 Q HN 0.242 nan 8.270 nan 0.000 0.521 159 M N 3.202 122.785 119.600 -0.028 0.000 2.200 159 M HA 0.280 4.760 4.480 0.000 0.000 0.355 159 M C -2.262 173.976 176.300 -0.103 0.000 1.283 159 M CA -2.668 52.606 55.300 -0.043 0.000 1.124 159 M CB 0.688 33.287 32.600 -0.002 0.000 1.625 159 M HN 0.086 nan 8.290 nan 0.000 0.463 160 P HA 0.290 nan 4.420 nan 0.000 0.275 160 P C -1.113 176.036 177.300 -0.252 0.000 1.228 160 P CA -0.112 62.731 63.100 -0.428 0.000 0.786 160 P CB 0.836 31.903 31.700 -1.054 0.000 0.927 161 R N 1.137 121.530 120.500 -0.178 0.000 2.548 161 R HA 0.429 4.769 4.340 0.000 0.000 0.280 161 R C -0.340 175.945 176.300 -0.026 0.000 1.061 161 R CA -0.733 55.315 56.100 -0.087 0.000 0.915 161 R CB 2.708 32.887 30.300 -0.201 0.000 1.210 161 R HN 0.458 nan 8.270 nan 0.000 0.442 162 R N 2.463 122.955 120.500 -0.013 0.000 2.589 162 R HA 0.457 4.798 4.340 0.000 0.000 0.293 162 R C -1.285 174.811 176.300 -0.339 0.000 0.963 162 R CA -0.394 55.651 56.100 -0.093 0.000 0.905 162 R CB 0.883 31.138 30.300 -0.076 0.000 1.144 162 R HN 0.376 nan 8.270 nan 0.000 0.459 163 F N 4.139 123.808 119.950 -0.468 0.000 2.382 163 F HA 0.353 4.880 4.527 0.000 0.000 0.361 163 F C -0.774 174.698 175.800 -0.547 0.000 1.109 163 F CA -0.486 57.180 58.000 -0.556 0.000 1.031 163 F CB 0.870 39.187 39.000 -1.138 0.000 1.234 163 F HN 0.417 nan 8.300 nan 0.000 0.445 164 Y N 2.623 122.873 120.300 -0.083 0.000 2.320 164 Y HA 0.265 4.815 4.550 0.000 0.000 0.324 164 Y C 0.837 176.754 175.900 0.029 0.000 1.190 164 Y CA -0.527 57.550 58.100 -0.039 0.000 1.215 164 Y CB 1.095 39.529 38.460 -0.043 0.000 1.221 164 Y HN 0.449 nan 8.280 nan 0.000 0.486 165 L N 2.137 123.496 121.223 0.226 0.000 2.446 165 L HA 0.312 4.652 4.340 0.000 0.000 0.219 165 L C 0.536 177.499 176.870 0.155 0.000 1.116 165 L CA 0.526 55.487 54.840 0.202 0.000 0.844 165 L CB -0.344 41.827 42.059 0.187 0.000 0.970 165 L HN 0.675 nan 8.230 nan 0.000 0.457 166 A N -2.012 120.891 122.820 0.138 0.000 2.515 166 A HA 0.749 5.069 4.320 0.000 0.000 0.298 166 A C -0.034 177.555 177.584 0.008 0.000 1.059 166 A CA -0.080 51.995 52.037 0.063 0.000 0.698 166 A CB 1.036 20.054 19.000 0.030 0.000 1.289 166 A HN 0.289 nan 8.150 nan 0.000 0.404 167 G N 0.447 109.237 108.800 -0.017 0.000 2.663 167 G HA2 -0.050 3.910 3.960 0.000 0.000 0.686 167 G HA3 -0.050 3.910 3.960 0.000 0.000 0.686 167 G C -0.834 174.029 174.900 -0.061 0.000 1.288 167 G CA -0.378 44.686 45.100 -0.060 0.000 0.836 167 G HN 1.106 nan 8.290 nan 0.000 0.584 168 N N 1.948 120.603 118.700 -0.075 0.000 2.816 168 N HA 0.496 5.236 4.740 0.000 0.000 0.236 168 N C -0.174 175.275 175.510 -0.101 0.000 1.076 168 N CA -0.518 52.491 53.050 -0.067 0.000 0.902 168 N CB 1.054 39.512 38.487 -0.048 0.000 1.149 168 N HN 0.758 nan 8.380 nan 0.000 0.506 169 Q N 0.725 120.444 119.800 -0.134 0.000 2.426 169 Q HA 0.130 4.470 4.340 0.000 0.000 0.278 169 Q C -1.190 174.711 176.000 -0.164 0.000 1.007 169 Q CA -0.889 54.815 55.803 -0.165 0.000 0.850 169 Q CB 0.878 29.475 28.738 -0.234 0.000 1.427 169 Q HN 0.495 nan 8.270 nan 0.000 0.391 170 E N 1.988 122.107 120.200 -0.135 0.000 2.493 170 E HA -0.011 4.340 4.350 0.000 0.000 0.255 170 E C -0.118 176.409 176.600 -0.121 0.000 0.999 170 E CA -0.237 56.096 56.400 -0.113 0.000 0.934 170 E CB 0.666 30.301 29.700 -0.109 0.000 0.940 170 E HN 0.568 nan 8.360 nan 0.000 0.473 171 Q N 3.283 123.055 119.800 -0.047 0.000 2.361 171 Q HA -0.088 4.252 4.340 0.000 0.000 0.276 171 Q C -0.004 175.979 176.000 -0.027 0.000 1.022 171 Q CA 0.217 56.067 55.803 0.078 0.000 0.898 171 Q CB 0.785 29.590 28.738 0.112 0.000 1.246 171 Q HN 0.683 nan 8.270 nan 0.000 0.410 172 E N 2.669 122.823 120.200 -0.076 0.000 2.169 172 E HA -0.212 4.138 4.350 0.000 0.000 0.202 172 E C 0.676 176.998 176.600 -0.463 0.000 1.016 172 E CA 2.052 58.238 56.400 -0.356 0.000 0.817 172 E CB -0.237 29.067 29.700 -0.660 0.000 0.736 172 E HN 0.640 nan 8.360 nan 0.000 0.462 173 F N -0.039 119.917 119.950 0.010 0.000 2.664 173 F HA 0.208 4.735 4.527 0.000 0.000 0.303 173 F C 1.572 177.342 175.800 -0.049 0.000 1.092 173 F CA -0.194 57.835 58.000 0.049 0.000 1.305 173 F CB 0.118 39.217 39.000 0.165 0.000 1.054 173 F HN 0.006 nan 8.300 nan 0.000 0.565 174 L N 0.678 121.903 121.223 0.003 0.000 2.201 174 L HA -0.167 4.173 4.340 0.000 0.000 0.212 174 L C 2.574 179.394 176.870 -0.083 0.000 1.105 174 L CA 1.606 56.428 54.840 -0.030 0.000 0.775 174 L CB -0.367 41.657 42.059 -0.059 0.000 0.913 174 L HN 0.141 nan 8.230 nan 0.000 0.440 175 K N 0.261 120.529 120.400 -0.221 0.000 2.032 175 K HA -0.244 4.076 4.320 0.000 0.000 0.209 175 K C 2.031 178.503 176.600 -0.214 0.000 1.048 175 K CA 1.844 57.953 56.287 -0.297 0.000 0.927 175 K CB -0.469 31.716 32.500 -0.525 0.000 0.712 175 K HN 0.344 nan 8.250 nan 0.000 0.441 176 Y N 1.173 121.508 120.300 0.060 0.000 2.352 176 Y HA -0.064 4.487 4.550 0.000 0.000 0.292 176 Y C 2.621 178.549 175.900 0.045 0.000 1.136 176 Y CA 0.943 59.082 58.100 0.065 0.000 1.227 176 Y CB -0.553 37.970 38.460 0.105 0.000 0.991 176 Y HN 0.283 nan 8.280 nan 0.000 0.545 177 Q N 0.597 120.488 119.800 0.152 0.000 2.050 177 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 177 Q C 1.044 177.078 176.000 0.057 0.000 0.980 177 Q CA 1.201 57.056 55.803 0.087 0.000 0.840 177 Q CB 0.112 28.880 28.738 0.049 0.000 0.898 177 Q HN 0.629 nan 8.270 nan 0.000 0.424 199 G N -0.223 108.551 108.800 -0.042 0.000 2.650 199 G HA2 0.412 4.373 3.960 0.000 0.000 0.686 199 G HA3 0.412 4.373 3.960 0.000 0.000 0.686 199 G C 0.019 174.925 174.900 0.009 0.000 1.205 199 G CA 0.264 45.354 45.100 -0.017 0.000 0.781 199 G HN 1.700 nan 8.290 nan 0.000 0.648 200 S N -0.161 115.563 115.700 0.040 0.000 2.634 200 S HA 0.573 5.043 4.470 0.000 0.000 0.261 200 S C 2.052 176.728 174.600 0.127 0.000 1.271 200 S CA -0.088 58.171 58.200 0.098 0.000 0.985 200 S CB 1.004 64.267 63.200 0.105 0.000 0.968 200 S HN 1.812 nan 8.310 nan 0.000 0.568 201 I N -2.176 118.506 120.570 0.186 0.000 3.176 201 I HA 0.083 4.253 4.170 0.000 0.000 0.275 201 I C 1.423 177.729 176.117 0.315 0.000 1.298 201 I CA 0.839 62.276 61.300 0.228 0.000 1.445 201 I CB -0.328 37.859 38.000 0.311 0.000 1.075 201 I HN 0.406 nan 8.210 nan 0.000 0.482 202 L N 1.135 122.546 121.223 0.315 0.000 2.408 202 L HA 0.076 4.417 4.340 0.000 0.000 0.215 202 L C 2.614 179.706 176.870 0.369 0.000 1.081 202 L CA 1.492 56.586 54.840 0.425 0.000 0.840 202 L CB -0.110 42.121 42.059 0.286 0.000 1.002 202 L HN 0.389 nan 8.230 nan 0.000 0.468 203 S N -1.796 114.025 115.700 0.201 0.000 2.489 203 S HA 0.010 4.480 4.470 0.000 0.000 0.228 203 S C 1.861 176.515 174.600 0.090 0.000 0.995 203 S CA 0.509 58.789 58.200 0.133 0.000 0.934 203 S CB -0.787 62.454 63.200 0.068 0.000 0.771 203 S HN 0.348 nan 8.310 nan 0.000 0.522 204 G N 0.114 108.926 108.800 0.021 0.000 2.776 204 G HA2 0.235 4.195 3.960 0.000 0.000 0.209 204 G HA3 0.235 4.195 3.960 0.000 0.000 0.209 204 G C -0.009 174.742 174.900 -0.248 0.000 1.145 204 G CA -0.138 44.883 45.100 -0.131 0.000 0.791 204 G HN 0.424 nan 8.290 nan 0.000 0.530 205 F N -0.251 119.738 119.950 0.064 0.000 2.450 205 F HA 0.440 4.967 4.527 0.000 0.000 0.328 205 F C 0.947 176.776 175.800 0.050 0.000 1.068 205 F CA -0.666 57.373 58.000 0.065 0.000 1.007 205 F CB 1.242 40.337 39.000 0.159 0.000 1.251 205 F HN -0.294 nan 8.300 nan 0.000 0.492 206 T N 2.644 117.367 114.554 0.281 0.000 2.919 206 T HA 0.067 4.418 4.350 0.000 0.000 0.302 206 T C 1.090 175.939 174.700 0.249 0.000 1.031 206 T CA -0.274 61.928 62.100 0.170 0.000 1.127 206 T CB 0.738 69.621 68.868 0.025 0.000 0.952 206 T HN 0.421 nan 8.240 nan 0.000 0.540 207 L N 3.273 124.600 121.223 0.173 0.000 2.083 207 L HA -0.036 4.304 4.340 0.000 0.000 0.209 207 L C 2.151 179.131 176.870 0.183 0.000 1.083 207 L CA 1.846 56.782 54.840 0.160 0.000 0.752 207 L CB -0.692 41.431 42.059 0.105 0.000 0.899 207 L HN 0.589 nan 8.230 nan 0.000 0.433 208 E N -1.560 118.762 120.200 0.202 0.000 2.106 208 E HA -0.168 4.182 4.350 0.000 0.000 0.192 208 E C 2.025 178.817 176.600 0.320 0.000 0.984 208 E CA 1.056 57.587 56.400 0.219 0.000 0.806 208 E CB -0.379 29.446 29.700 0.207 0.000 0.750 208 E HN 0.333 nan 8.360 nan 0.000 0.458 209 F N -0.097 119.925 119.950 0.120 0.000 2.206 209 F HA -0.073 4.454 4.527 0.000 0.000 0.298 209 F C 1.794 177.614 175.800 0.034 0.000 1.090 209 F CA 0.642 58.698 58.000 0.094 0.000 1.323 209 F CB -0.198 38.874 39.000 0.119 0.000 1.028 209 F HN 0.060 nan 8.300 nan 0.000 0.492 210 L N -0.177 121.197 121.223 0.252 0.000 2.217 210 L HA -0.102 4.238 4.340 0.000 0.000 0.211 210 L C 2.148 179.179 176.870 0.269 0.000 1.107 210 L CA 1.376 56.360 54.840 0.239 0.000 0.783 210 L CB -1.278 40.937 42.059 0.259 0.000 0.919 210 L HN 0.187 nan 8.230 nan 0.000 0.442 211 E N -1.396 118.925 120.200 0.201 0.000 2.047 211 E HA -0.252 4.099 4.350 0.000 0.000 0.191 211 E C 2.073 178.778 176.600 0.175 0.000 0.987 211 E CA 1.048 57.550 56.400 0.169 0.000 0.799 211 E CB -0.081 29.693 29.700 0.124 0.000 0.752 211 E HN 0.428 nan 8.360 nan 0.000 0.449 212 H N 0.541 119.617 119.070 0.010 0.000 2.357 212 H HA 0.054 4.610 4.556 0.000 0.000 0.301 212 H C 1.806 177.063 175.328 -0.118 0.000 1.082 212 H CA 1.647 57.657 56.048 -0.065 0.000 1.342 212 H CB -0.228 29.457 29.762 -0.127 0.000 1.389 212 H HN 0.144 nan 8.280 nan 0.000 0.511 213 A N -0.562 122.144 122.820 -0.191 0.000 1.930 213 A HA -0.068 4.252 4.320 0.000 0.000 0.217 213 A C 1.985 179.301 177.584 -0.448 0.000 1.175 213 A CA 1.296 53.070 52.037 -0.439 0.000 0.627 213 A CB -0.829 17.830 19.000 -0.569 0.000 0.815 213 A HN 0.382 nan 8.150 nan 0.000 0.443 214 F N -0.813 119.088 119.950 -0.082 0.000 2.698 214 F HA 0.177 4.704 4.527 0.000 0.000 0.295 214 F C 1.543 177.326 175.800 -0.028 0.000 1.124 214 F CA 0.735 58.704 58.000 -0.051 0.000 1.426 214 F CB 0.181 39.160 39.000 -0.034 0.000 1.120 214 F HN 0.208 nan 8.300 nan 0.000 0.583 215 S N 0.539 116.325 115.700 0.143 0.000 3.749 215 S HA -0.124 4.346 4.470 0.000 0.000 0.348 215 S C -0.295 174.364 174.600 0.098 0.000 1.045 215 S CA 0.297 58.556 58.200 0.100 0.000 1.051 215 S CB -1.899 61.335 63.200 0.057 0.000 0.898 215 S HN 0.328 nan 8.310 nan 0.000 0.472 216 V N -0.839 119.143 119.914 0.115 0.000 3.113 216 V HA 0.928 5.048 4.120 0.000 0.000 0.316 216 V C 0.201 176.329 176.094 0.057 0.000 1.125 216 V CA -0.614 61.728 62.300 0.070 0.000 1.026 216 V CB 1.613 33.465 31.823 0.049 0.000 1.080 216 V HN 0.558 nan 8.190 nan 0.000 0.444 217 D N -0.097 120.323 120.400 0.033 0.000 2.358 217 D HA 0.229 4.869 4.640 0.000 0.000 0.244 217 D C 0.834 177.151 176.300 0.028 0.000 1.163 217 D CA -0.487 53.530 54.000 0.028 0.000 0.945 217 D CB 1.016 41.826 40.800 0.017 0.000 1.152 217 D HN 0.650 nan 8.370 nan 0.000 0.451 218 K N -0.468 119.949 120.400 0.030 0.000 2.127 218 K HA -0.319 4.001 4.320 0.000 0.000 0.208 218 K C 1.886 178.498 176.600 0.020 0.000 1.047 218 K CA 1.630 57.936 56.287 0.032 0.000 0.927 218 K CB -0.030 32.487 32.500 0.029 0.000 0.716 218 K HN 0.630 nan 8.250 nan 0.000 0.450 219 Q N 0.689 120.495 119.800 0.010 0.000 2.016 219 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 219 Q C 2.159 178.153 176.000 -0.009 0.000 0.978 219 Q CA 1.641 57.445 55.803 0.001 0.000 0.833 219 Q CB -0.113 28.624 28.738 -0.002 0.000 0.895 219 Q HN 0.477 nan 8.270 nan 0.000 0.427 220 I N -0.094 120.467 120.570 -0.016 0.000 2.394 220 I HA -0.156 4.014 4.170 0.000 0.000 0.251 220 I C 2.041 178.127 176.117 -0.051 0.000 1.136 220 I CA 1.255 62.532 61.300 -0.039 0.000 1.425 220 I CB -0.226 37.747 38.000 -0.046 0.000 1.079 220 I HN 0.261 nan 8.210 nan 0.000 0.425 221 A N 0.804 123.610 122.820 -0.023 0.000 2.024 221 A HA -0.263 4.057 4.320 0.000 0.000 0.220 221 A C 2.189 179.776 177.584 0.005 0.000 1.164 221 A CA 1.869 53.903 52.037 -0.006 0.000 0.643 221 A CB -0.496 18.535 19.000 0.052 0.000 0.806 221 A HN 0.435 nan 8.150 nan 0.000 0.451 222 K N -0.083 120.319 120.400 0.004 0.000 2.097 222 K HA -0.084 4.236 4.320 0.000 0.000 0.205 222 K C 1.631 178.227 176.600 -0.007 0.000 1.050 222 K CA 1.631 57.923 56.287 0.008 0.000 0.938 222 K CB -0.206 32.297 32.500 0.005 0.000 0.718 222 K HN 0.551 nan 8.250 nan 0.000 0.442 223 N N -0.158 118.526 118.700 -0.028 0.000 2.309 223 N HA -0.095 4.645 4.740 0.000 0.000 0.182 223 N C 1.080 176.560 175.510 -0.050 0.000 1.018 223 N CA 0.552 53.578 53.050 -0.040 0.000 0.876 223 N CB -0.026 38.429 38.487 -0.052 0.000 0.972 223 N HN -0.020 nan 8.380 nan 0.000 0.434 224 L N 0.789 121.969 121.223 -0.071 0.000 2.046 224 L HA -0.060 4.280 4.340 0.000 0.000 0.208 224 L C 1.176 178.047 176.870 0.003 0.000 1.077 224 L CA 1.439 56.232 54.840 -0.077 0.000 0.747 224 L CB -0.847 41.118 42.059 -0.157 0.000 0.896 224 L HN 0.314 nan 8.230 nan 0.000 0.432 225 Q N -0.401 119.415 119.800 0.026 0.000 3.184 225 Q HA 0.300 4.640 4.340 0.000 0.000 0.288 225 Q C 1.013 177.032 176.000 0.032 0.000 1.412 225 Q CA 0.417 56.256 55.803 0.060 0.000 0.991 225 Q CB -0.492 28.292 28.738 0.076 0.000 1.688 225 Q HN 0.481 nan 8.270 nan 0.000 0.554 226 G N 1.937 110.750 108.800 0.021 0.000 2.602 226 G HA2 -0.410 3.550 3.960 0.000 0.000 0.310 226 G HA3 -0.410 3.550 3.960 0.000 0.000 0.310 226 G C -0.264 174.631 174.900 -0.010 0.000 1.183 226 G CA 0.166 45.267 45.100 0.001 0.000 0.979 226 G HN 0.730 nan 8.290 nan 0.000 0.545 234 G N 0.873 109.621 108.800 -0.086 0.000 3.434 234 G HA2 0.493 4.453 3.960 0.000 0.000 0.197 234 G HA3 0.493 4.453 3.960 0.000 0.000 0.197 234 G C 0.702 175.488 174.900 -0.190 0.000 1.559 234 G CA 0.140 45.157 45.100 -0.138 0.000 0.852 234 G HN 0.639 nan 8.290 nan 0.000 0.682 235 A N -0.855 121.826 122.820 -0.232 0.000 2.021 235 A HA 0.431 4.752 4.320 0.000 0.000 0.216 235 A C 0.965 178.508 177.584 -0.068 0.000 1.163 235 A CA 0.427 52.297 52.037 -0.278 0.000 0.676 235 A CB -0.285 18.526 19.000 -0.314 0.000 0.818 235 A HN 0.337 nan 8.150 nan 0.000 0.453 236 I N 0.882 121.434 120.570 -0.031 0.000 2.330 236 I HA 0.366 4.536 4.170 0.000 0.000 0.289 236 I C -0.904 175.222 176.117 0.015 0.000 1.001 236 I CA -0.568 60.748 61.300 0.026 0.000 1.193 236 I CB 1.755 39.782 38.000 0.045 0.000 1.345 236 I HN -0.152 nan 8.210 nan 0.000 0.461 237 V N 4.668 124.604 119.914 0.037 0.000 2.769 237 V HA 0.483 4.603 4.120 0.000 0.000 0.312 237 V C 0.120 176.249 176.094 0.058 0.000 1.058 237 V CA -0.431 61.887 62.300 0.030 0.000 0.952 237 V CB 2.467 34.301 31.823 0.018 0.000 1.019 237 V HN 0.805 nan 8.190 nan 0.000 0.445 238 T N 1.382 115.963 114.554 0.045 0.000 2.794 238 T HA 0.614 4.964 4.350 0.000 0.000 0.280 238 T C -0.535 174.207 174.700 0.071 0.000 0.987 238 T CA -0.595 61.542 62.100 0.062 0.000 0.993 238 T CB 1.392 70.282 68.868 0.038 0.000 0.939 238 T HN 0.288 nan 8.240 nan 0.000 0.449 239 V N 4.381 124.366 119.914 0.120 0.000 2.385 239 V HA 0.221 4.341 4.120 0.000 0.000 0.269 239 V C 1.812 177.955 176.094 0.080 0.000 1.043 239 V CA -0.567 61.794 62.300 0.103 0.000 0.906 239 V CB 0.892 32.813 31.823 0.165 0.000 0.995 239 V HN 0.959 nan 8.190 nan 0.000 0.467 240 K N 4.418 124.843 120.400 0.042 0.000 1.987 240 K HA -0.172 4.148 4.320 0.000 0.000 0.216 240 K C 1.880 178.502 176.600 0.037 0.000 1.051 240 K CA 2.136 58.442 56.287 0.031 0.000 0.942 240 K CB -0.405 32.103 32.500 0.014 0.000 0.722 240 K HN 0.838 nan 8.250 nan 0.000 0.444 241 G N -0.247 108.570 108.800 0.028 0.000 2.650 241 G HA2 0.193 4.153 3.960 0.000 0.000 0.214 241 G HA3 0.193 4.153 3.960 0.000 0.000 0.214 241 G C 0.309 175.238 174.900 0.048 0.000 1.136 241 G CA 0.466 45.582 45.100 0.027 0.000 0.789 241 G HN 0.703 nan 8.290 nan 0.000 0.536 242 G N -0.474 108.376 108.800 0.082 0.000 2.981 242 G HA2 -0.048 3.913 3.960 0.000 0.000 0.686 242 G HA3 -0.048 3.913 3.960 0.000 0.000 0.686 242 G C -0.401 174.511 174.900 0.020 0.000 1.068 242 G CA -0.794 44.397 45.100 0.151 0.000 0.806 242 G HN 0.441 nan 8.290 nan 0.000 0.568 243 L N 2.129 123.259 121.223 -0.154 0.000 2.534 243 L HA 0.349 4.689 4.340 0.000 0.000 0.271 243 L C 2.031 178.817 176.870 -0.139 0.000 1.178 243 L CA 1.251 55.911 54.840 -0.301 0.000 0.907 243 L CB 1.244 42.879 42.059 -0.707 0.000 1.164 243 L HN 1.149 nan 8.230 nan 0.000 0.482 244 S N 2.293 117.942 115.700 -0.086 0.000 2.650 244 S HA 0.074 4.544 4.470 0.000 0.000 0.219 244 S C 0.500 175.083 174.600 -0.028 0.000 0.960 244 S CA -0.519 57.661 58.200 -0.033 0.000 0.925 244 S CB -0.191 62.996 63.200 -0.021 0.000 0.775 244 S HN 0.255 nan 8.310 nan 0.000 0.525 245 V N 3.403 123.279 119.914 -0.064 0.000 2.421 245 V HA 0.161 4.281 4.120 0.000 0.000 0.271 245 V C 0.690 176.804 176.094 0.033 0.000 1.031 245 V CA -0.564 61.722 62.300 -0.023 0.000 1.032 245 V CB -0.755 31.025 31.823 -0.073 0.000 1.009 245 V HN 0.659 nan 8.190 nan 0.000 0.477 246 I N 6.309 126.911 120.570 0.053 0.000 3.325 246 I HA -0.164 4.006 4.170 0.000 0.000 0.354 246 I C 0.682 176.839 176.117 0.066 0.000 1.171 246 I CA 0.913 62.250 61.300 0.061 0.000 1.515 246 I CB 0.072 38.115 38.000 0.072 0.000 1.267 246 I HN 0.510 nan 8.210 nan 0.000 0.496 247 K N 8.667 129.098 120.400 0.052 0.000 2.276 247 K HA 0.394 4.714 4.320 0.000 0.000 0.285 247 K C -2.070 174.546 176.600 0.027 0.000 1.062 247 K CA -1.380 54.935 56.287 0.047 0.000 0.918 247 K CB 0.642 33.165 32.500 0.040 0.000 1.055 247 K HN 0.471 nan 8.250 nan 0.000 0.477 298 c N 1.886 120.278 118.600 -0.348 0.000 2.456 298 c HA 0.058 4.628 4.570 0.000 0.000 0.279 298 c C 2.471 176.507 174.090 -0.091 0.000 1.427 298 c CA 1.535 57.736 56.329 -0.212 0.000 1.778 298 c CB -1.902 40.521 42.510 -0.145 0.000 1.842 298 c HN 0.756 nan 8.230 nan 0.000 0.531 299 T N -2.114 112.379 114.554 -0.103 0.000 3.044 299 T HA 0.084 4.434 4.350 0.000 0.000 0.255 299 T C 0.718 175.399 174.700 -0.032 0.000 1.073 299 T CA -0.001 62.070 62.100 -0.048 0.000 1.125 299 T CB -0.192 68.644 68.868 -0.052 0.000 0.908 299 T HN 0.498 nan 8.240 nan 0.000 0.480 300 M N 2.500 122.040 119.600 -0.100 0.000 2.248 300 M HA 0.112 4.592 4.480 0.000 0.000 0.343 300 M C 0.232 176.514 176.300 -0.030 0.000 1.243 300 M CA -0.105 55.133 55.300 -0.104 0.000 1.025 300 M CB 0.550 32.993 32.600 -0.261 0.000 1.759 300 M HN 0.139 nan 8.290 nan 0.000 0.452 301 R N 6.652 127.167 120.500 0.025 0.000 2.254 301 R HA 0.372 4.712 4.340 0.000 0.000 0.318 301 R C -0.525 175.847 176.300 0.120 0.000 1.031 301 R CA -0.406 55.736 56.100 0.071 0.000 0.905 301 R CB 0.449 30.799 30.300 0.083 0.000 1.050 301 R HN 0.879 nan 8.270 nan 0.000 0.456 302 L N 2.611 123.845 121.223 0.018 0.000 3.059 302 L HA 0.529 4.870 4.340 0.000 0.000 0.298 302 L C -0.693 176.288 176.870 0.185 0.000 1.304 302 L CA -0.585 54.374 54.840 0.198 0.000 0.855 302 L CB 0.397 42.441 42.059 -0.024 0.000 1.266 302 L HN 0.633 nan 8.230 nan 0.000 0.572 303 R N 0.994 121.504 120.500 0.017 0.000 2.659 303 R HA 0.339 4.680 4.340 0.000 0.000 0.290 303 R C -2.064 173.982 176.300 -0.422 0.000 1.253 303 R CA -0.365 55.643 56.100 -0.152 0.000 1.010 303 R CB 1.229 31.540 30.300 0.017 0.000 1.236 303 R HN 0.573 nan 8.270 nan 0.000 0.413 304 H N 2.714 121.271 119.070 -0.856 0.000 2.840 304 H HA 0.279 4.835 4.556 0.000 0.000 0.340 304 H C -1.234 173.860 175.328 -0.391 0.000 1.004 304 H CA -0.520 55.063 56.048 -0.775 0.000 1.288 304 H CB 1.328 30.205 29.762 -1.476 0.000 1.607 304 H HN 0.511 nan 8.280 nan 0.000 0.522 305 N N 5.220 123.593 118.700 -0.545 0.000 2.420 305 N HA 0.050 4.790 4.740 0.000 0.000 0.262 305 N C 0.500 175.750 175.510 -0.434 0.000 1.144 305 N CA 0.022 52.833 53.050 -0.399 0.000 0.952 305 N CB 0.468 38.793 38.487 -0.270 0.000 1.081 305 N HN 0.796 nan 8.380 nan 0.000 0.480 306 I N 1.020 121.430 120.570 -0.267 0.000 3.927 306 I HA 0.457 4.627 4.170 0.000 0.000 0.332 306 I C 0.903 176.855 176.117 -0.275 0.000 1.485 306 I CA -0.583 60.607 61.300 -0.185 0.000 1.131 306 I CB 0.726 38.689 38.000 -0.063 0.000 1.092 306 I HN 0.378 nan 8.210 nan 0.000 0.410 307 G N 0.805 109.373 108.800 -0.387 0.000 2.613 307 G HA2 0.096 4.056 3.960 0.000 0.000 0.218 307 G HA3 0.096 4.056 3.960 0.000 0.000 0.218 307 G C 0.309 174.921 174.900 -0.481 0.000 1.508 307 G CA -0.030 44.598 45.100 -0.787 0.000 0.788 307 G HN 0.263 nan 8.290 nan 0.000 0.603 308 Q N 2.062 121.689 119.800 -0.289 0.000 3.247 308 Q HA 0.400 4.740 4.340 0.000 0.000 0.326 308 Q C 0.040 175.958 176.000 -0.137 0.000 1.402 308 Q CA -0.066 55.635 55.803 -0.171 0.000 0.994 308 Q CB 0.016 28.675 28.738 -0.131 0.000 1.647 308 Q HN 0.434 nan 8.270 nan 0.000 0.523 309 T N -1.993 112.483 114.554 -0.130 0.000 2.898 309 T HA 0.521 4.871 4.350 0.000 0.000 0.283 309 T C 0.694 175.350 174.700 -0.074 0.000 1.059 309 T CA -0.234 61.803 62.100 -0.104 0.000 0.958 309 T CB 0.974 69.780 68.868 -0.103 0.000 1.594 309 T HN 0.295 nan 8.240 nan 0.000 0.598 310 S N -1.531 114.128 115.700 -0.068 0.000 3.004 310 S HA 0.208 4.679 4.470 0.000 0.000 0.244 310 S C -0.153 174.398 174.600 -0.082 0.000 0.870 310 S CA -0.594 57.557 58.200 -0.082 0.000 1.267 310 S CB -0.165 62.989 63.200 -0.075 0.000 1.208 310 S HN 0.369 nan 8.310 nan 0.000 0.624 311 S N 3.252 118.922 115.700 -0.051 0.000 2.139 311 S HA 0.474 4.944 4.470 0.000 0.000 0.183 311 S C -2.761 171.841 174.600 0.004 0.000 1.473 311 S CA -0.736 57.450 58.200 -0.025 0.000 1.263 311 S CB 0.276 63.468 63.200 -0.014 0.000 1.170 311 S HN 0.351 nan 8.310 nan 0.000 0.430 312 P HA 0.289 nan 4.420 nan 0.000 0.271 312 P C 0.243 177.595 177.300 0.086 0.000 1.218 312 P CA -0.273 62.871 63.100 0.074 0.000 0.780 312 P CB 0.663 32.437 31.700 0.123 0.000 0.901 313 D N 0.726 121.170 120.400 0.072 0.000 2.084 313 D HA -0.058 4.582 4.640 0.000 0.000 0.194 313 D C 0.436 176.783 176.300 0.079 0.000 0.990 313 D CA 1.404 55.434 54.000 0.050 0.000 0.826 313 D CB -0.067 40.736 40.800 0.005 0.000 0.971 313 D HN 0.299 nan 8.370 nan 0.000 0.453 314 I N -1.065 119.573 120.570 0.113 0.000 2.603 314 I HA 0.334 4.504 4.170 0.000 0.000 0.300 314 I C -1.243 175.015 176.117 0.236 0.000 1.017 314 I CA -1.020 60.377 61.300 0.161 0.000 1.098 314 I CB 2.037 40.153 38.000 0.192 0.000 1.279 314 I HN -0.112 nan 8.210 nan 0.000 0.437 315 Y N 5.818 126.167 120.300 0.083 0.000 2.358 315 Y HA 0.492 5.042 4.550 0.000 0.000 0.324 315 Y C -1.645 174.290 175.900 0.058 0.000 1.123 315 Y CA -1.139 57.001 58.100 0.067 0.000 1.067 315 Y CB 1.390 39.884 38.460 0.056 0.000 1.230 315 Y HN 0.556 nan 8.280 nan 0.000 0.429 316 N N 8.513 126.826 118.700 -0.645 0.000 2.540 316 N HA 0.365 5.105 4.740 0.000 0.000 0.275 316 N C -2.432 172.646 175.510 -0.720 0.000 1.053 316 N CA -2.264 50.406 53.050 -0.633 0.000 0.876 316 N CB 2.705 41.001 38.487 -0.320 0.000 1.284 316 N HN 0.434 nan 8.380 nan 0.000 0.518 317 P HA -0.134 nan 4.420 nan 0.000 0.225 317 P C 0.667 177.873 177.300 -0.158 0.000 1.148 317 P CA 1.118 64.022 63.100 -0.326 0.000 0.779 317 P CB 0.678 32.294 31.700 -0.140 0.000 0.780 318 Q N -1.274 118.395 119.800 -0.218 0.000 2.352 318 Q HA 0.223 4.563 4.340 0.000 0.000 0.212 318 Q C 1.590 177.485 176.000 -0.174 0.000 0.888 318 Q CA 0.528 56.228 55.803 -0.171 0.000 0.934 318 Q CB 0.238 28.852 28.738 -0.206 0.000 1.093 318 Q HN 0.150 nan 8.270 nan 0.000 0.523 319 A N -1.096 121.606 122.820 -0.197 0.000 2.048 319 A HA 0.600 4.921 4.320 0.000 0.000 0.197 319 A C 0.784 178.329 177.584 -0.064 0.000 1.486 319 A CA 0.716 52.663 52.037 -0.150 0.000 1.029 319 A CB 0.890 19.766 19.000 -0.207 0.000 1.101 319 A HN 0.421 nan 8.150 nan 0.000 0.470 320 G N -0.952 107.825 108.800 -0.040 0.000 2.470 320 G HA2 0.515 4.475 3.960 0.000 0.000 0.145 320 G HA3 0.515 4.475 3.960 0.000 0.000 0.145 320 G C -0.596 174.391 174.900 0.144 0.000 1.223 320 G CA 0.662 45.802 45.100 0.067 0.000 1.058 320 G HN 1.789 nan 8.290 nan 0.000 0.469 321 S N -1.990 113.817 115.700 0.178 0.000 2.586 321 S HA 0.702 5.172 4.470 0.000 0.000 0.277 321 S C -1.648 173.045 174.600 0.156 0.000 1.131 321 S CA -0.118 58.227 58.200 0.241 0.000 0.848 321 S CB 1.648 65.045 63.200 0.328 0.000 1.091 321 S HN 1.789 nan 8.310 nan 0.000 0.453 322 V N 1.262 121.271 119.914 0.159 0.000 2.888 322 V HA 0.847 4.967 4.120 0.000 0.000 0.309 322 V C -0.735 175.396 176.094 0.062 0.000 1.114 322 V CA -0.342 62.011 62.300 0.089 0.000 0.940 322 V CB 2.463 34.413 31.823 0.211 0.000 1.021 322 V HN 1.171 nan 8.190 nan 0.000 0.426 323 T N 1.996 116.563 114.554 0.022 0.000 2.909 323 T HA 0.747 5.097 4.350 0.000 0.000 0.299 323 T C -0.635 174.053 174.700 -0.019 0.000 1.073 323 T CA -0.687 61.431 62.100 0.032 0.000 0.999 323 T CB 2.008 70.930 68.868 0.090 0.000 1.098 323 T HN 0.906 nan 8.240 nan 0.000 0.477 324 T N -0.888 113.660 114.554 -0.010 0.000 2.916 324 T HA 0.786 5.136 4.350 0.000 0.000 0.298 324 T C -0.802 173.940 174.700 0.070 0.000 1.031 324 T CA -1.015 61.077 62.100 -0.013 0.000 0.993 324 T CB 1.756 70.585 68.868 -0.065 0.000 1.045 324 T HN 0.788 nan 8.240 nan 0.000 0.454 325 A N 2.896 125.783 122.820 0.112 0.000 2.256 325 A HA 0.773 5.093 4.320 0.000 0.000 0.317 325 A C 0.586 178.262 177.584 0.154 0.000 1.318 325 A CA -0.636 51.549 52.037 0.246 0.000 0.894 325 A CB 0.127 19.373 19.000 0.409 0.000 1.165 325 A HN 1.200 nan 8.150 nan 0.000 0.525 326 T N -1.196 113.424 114.554 0.109 0.000 2.841 326 T HA 0.510 4.860 4.350 0.000 0.000 0.276 326 T C 1.333 176.054 174.700 0.035 0.000 1.003 326 T CA 0.159 62.285 62.100 0.044 0.000 0.995 326 T CB 0.975 69.850 68.868 0.011 0.000 1.260 326 T HN 0.923 nan 8.240 nan 0.000 0.581 327 S N 0.049 115.745 115.700 -0.006 0.000 2.428 327 S HA -0.048 4.423 4.470 0.000 0.000 0.230 327 S C 2.070 176.671 174.600 0.002 0.000 1.014 327 S CA 0.108 58.297 58.200 -0.019 0.000 0.957 327 S CB -0.791 62.394 63.200 -0.025 0.000 0.784 327 S HN 0.537 nan 8.310 nan 0.000 0.499 328 L N 2.590 123.814 121.223 0.002 0.000 2.043 328 L HA -0.164 4.176 4.340 0.000 0.000 0.212 328 L C 1.681 178.548 176.870 -0.005 0.000 1.075 328 L CA 2.471 57.311 54.840 0.001 0.000 0.752 328 L CB -1.326 40.733 42.059 -0.000 0.000 0.891 328 L HN 0.565 nan 8.230 nan 0.000 0.432 329 D N -3.609 116.782 120.400 -0.016 0.000 2.441 329 D HA -0.012 4.628 4.640 0.000 0.000 0.210 329 D C 0.384 176.563 176.300 -0.201 0.000 1.102 329 D CA -0.143 53.806 54.000 -0.085 0.000 0.840 329 D CB 0.144 40.904 40.800 -0.066 0.000 0.990 329 D HN 0.066 nan 8.370 nan 0.000 0.505 330 F N 1.830 121.605 119.950 -0.291 0.000 2.794 330 F HA 0.345 4.872 4.527 0.000 0.000 0.353 330 F C -2.290 173.442 175.800 -0.112 0.000 1.371 330 F CA -2.889 54.936 58.000 -0.292 0.000 1.173 330 F CB 1.337 40.158 39.000 -0.298 0.000 1.693 330 F HN -0.265 nan 8.300 nan 0.000 0.606 331 P HA -0.141 nan 4.420 nan 0.000 0.222 331 P C 1.333 178.622 177.300 -0.018 0.000 1.147 331 P CA 1.383 64.497 63.100 0.023 0.000 0.790 331 P CB 0.163 31.895 31.700 0.053 0.000 0.780 332 A N -0.268 122.474 122.820 -0.130 0.000 2.131 332 A HA -0.130 4.190 4.320 0.000 0.000 0.220 332 A C 2.012 179.456 177.584 -0.234 0.000 1.158 332 A CA 1.044 52.946 52.037 -0.226 0.000 0.665 332 A CB -1.362 17.467 19.000 -0.286 0.000 0.795 332 A HN 0.105 nan 8.150 nan 0.000 0.460 333 L N 0.499 121.468 121.223 -0.424 0.000 2.376 333 L HA -0.083 4.257 4.340 0.000 0.000 0.219 333 L C 2.692 179.516 176.870 -0.078 0.000 1.133 333 L CA 1.899 56.558 54.840 -0.301 0.000 0.816 333 L CB -0.618 41.211 42.059 -0.385 0.000 0.933 333 L HN 0.566 nan 8.230 nan 0.000 0.449 334 S N -2.836 112.873 115.700 0.015 0.000 2.453 334 S HA -0.184 4.286 4.470 0.000 0.000 0.231 334 S C 1.736 176.329 174.600 -0.012 0.000 1.005 334 S CA 0.326 58.532 58.200 0.011 0.000 0.949 334 S CB -0.725 62.488 63.200 0.021 0.000 0.774 334 S HN 0.454 nan 8.310 nan 0.000 0.510 335 W N 1.801 123.040 121.300 -0.101 0.000 2.381 335 W HA 0.277 4.937 4.660 0.000 0.000 0.301 335 W C 2.137 178.613 176.519 -0.072 0.000 1.205 335 W CA 0.275 57.577 57.345 -0.071 0.000 1.285 335 W CB -0.544 28.877 29.460 -0.064 0.000 1.133 335 W HN 0.256 nan 8.180 nan 0.000 0.521 336 L N -0.745 120.541 121.223 0.106 0.000 2.131 336 L HA 0.029 4.369 4.340 0.000 0.000 0.206 336 L C 1.201 178.062 176.870 -0.014 0.000 1.087 336 L CA 0.651 55.505 54.840 0.024 0.000 0.767 336 L CB -0.485 41.556 42.059 -0.030 0.000 0.917 336 L HN -0.187 nan 8.230 nan 0.000 0.441 337 R N 0.094 120.576 120.500 -0.030 0.000 3.418 337 R HA -0.114 4.226 4.340 0.000 0.000 0.274 337 R C -1.318 174.965 176.300 -0.028 0.000 1.108 337 R CA 0.471 56.549 56.100 -0.037 0.000 0.741 337 R CB -1.866 28.409 30.300 -0.041 0.000 1.223 337 R HN 0.261 nan 8.270 nan 0.000 0.434 338 L N -0.970 120.234 121.223 -0.032 0.000 2.371 338 L HA 0.737 5.078 4.340 0.000 0.000 0.262 338 L C 0.168 177.035 176.870 -0.006 0.000 1.006 338 L CA -0.844 53.989 54.840 -0.012 0.000 0.818 338 L CB 2.427 44.480 42.059 -0.010 0.000 1.354 338 L HN 0.127 nan 8.230 nan 0.000 0.415 339 S N 0.378 116.098 115.700 0.035 0.000 2.732 339 S HA 0.974 5.444 4.470 0.000 0.000 0.293 339 S C -1.691 172.952 174.600 0.071 0.000 1.159 339 S CA -0.144 58.080 58.200 0.039 0.000 0.847 339 S CB 2.160 65.368 63.200 0.013 0.000 1.169 339 S HN 0.795 nan 8.310 nan 0.000 0.501 340 A N 1.237 124.074 122.820 0.028 0.000 2.577 340 A HA 0.696 5.016 4.320 0.000 0.000 0.297 340 A C -1.446 176.074 177.584 -0.107 0.000 1.060 340 A CA -0.502 51.498 52.037 -0.063 0.000 0.697 340 A CB 1.479 20.453 19.000 -0.044 0.000 1.281 340 A HN 0.708 nan 8.150 nan 0.000 0.402 341 E N 1.046 121.116 120.200 -0.216 0.000 2.256 341 E HA 0.622 4.972 4.350 0.000 0.000 0.268 341 E C -1.987 174.388 176.600 -0.376 0.000 0.877 341 E CA -0.516 55.746 56.400 -0.230 0.000 0.757 341 E CB 1.473 31.052 29.700 -0.201 0.000 1.183 341 E HN 0.645 nan 8.360 nan 0.000 0.418 342 F N 3.269 122.934 119.950 -0.474 0.000 2.449 342 F HA 0.716 5.244 4.527 0.000 0.000 0.342 342 F C -0.501 174.967 175.800 -0.553 0.000 1.127 342 F CA -0.388 57.253 58.000 -0.598 0.000 0.975 342 F CB 1.693 40.460 39.000 -0.388 0.000 1.146 342 F HN 0.435 nan 8.300 nan 0.000 0.444 343 G N 3.162 110.938 108.800 -1.706 0.000 2.643 343 G HA2 0.451 4.411 3.960 0.000 0.000 0.305 343 G HA3 0.451 4.411 3.960 0.000 0.000 0.305 343 G C -1.688 172.762 174.900 -0.750 0.000 1.387 343 G CA -0.833 43.712 45.100 -0.926 0.000 0.982 343 G HN 0.709 nan 8.290 nan 0.000 0.501 344 S N 1.784 117.228 115.700 -0.428 0.000 2.429 344 S HA 0.644 5.114 4.470 0.000 0.000 0.302 344 S C -0.319 174.319 174.600 0.063 0.000 1.115 344 S CA -0.605 57.501 58.200 -0.156 0.000 1.095 344 S CB 0.208 63.390 63.200 -0.029 0.000 0.987 344 S HN 0.427 nan 8.310 nan 0.000 0.474 345 L N 5.799 127.106 121.223 0.140 0.000 2.343 345 L HA 0.554 4.894 4.340 0.000 0.000 0.278 345 L C 0.373 177.301 176.870 0.097 0.000 0.996 345 L CA -1.017 53.911 54.840 0.147 0.000 0.831 345 L CB 1.376 43.568 42.059 0.222 0.000 1.232 345 L HN 0.530 nan 8.230 nan 0.000 0.413 346 R N 2.049 122.574 120.500 0.042 0.000 2.811 346 R HA 0.051 4.391 4.340 0.000 0.000 0.265 346 R C 0.084 176.378 176.300 -0.010 0.000 1.026 346 R CA -0.244 55.866 56.100 0.017 0.000 1.142 346 R CB 0.337 30.631 30.300 -0.011 0.000 1.027 346 R HN 0.483 nan 8.270 nan 0.000 0.465 347 K N 2.003 122.397 120.400 -0.010 0.000 2.447 347 K HA -0.126 4.194 4.320 0.000 0.000 0.281 347 K C -0.133 176.431 176.600 -0.060 0.000 1.031 347 K CA 0.623 56.890 56.287 -0.034 0.000 1.019 347 K CB 0.013 32.500 32.500 -0.022 0.000 0.918 347 K HN 0.575 nan 8.250 nan 0.000 0.476 348 N N 0.551 119.198 118.700 -0.088 0.000 2.863 348 N HA -0.285 4.456 4.740 0.000 0.000 0.245 348 N C -0.457 174.984 175.510 -0.116 0.000 1.001 348 N CA 0.792 53.779 53.050 -0.105 0.000 0.901 348 N CB -0.915 37.523 38.487 -0.083 0.000 1.124 348 N HN 0.678 nan 8.380 nan 0.000 0.582 349 A N 0.104 122.855 122.820 -0.115 0.000 2.262 349 A HA 0.678 4.998 4.320 0.000 0.000 0.273 349 A C 0.425 177.907 177.584 -0.170 0.000 1.202 349 A CA 0.400 52.358 52.037 -0.132 0.000 0.811 349 A CB 0.467 19.399 19.000 -0.113 0.000 1.159 349 A HN 0.296 nan 8.150 nan 0.000 0.505 350 M N -0.392 119.099 119.600 -0.182 0.000 2.465 350 M HA 0.575 5.056 4.480 0.000 0.000 0.284 350 M C -2.030 174.132 176.300 -0.229 0.000 1.212 350 M CA -0.691 54.464 55.300 -0.242 0.000 0.910 350 M CB 1.653 34.140 32.600 -0.189 0.000 1.725 350 M HN 0.696 nan 8.290 nan 0.000 0.477 351 F N 3.031 122.813 119.950 -0.280 0.000 2.415 351 F HA 0.666 5.193 4.527 0.000 0.000 0.348 351 F C 0.035 175.682 175.800 -0.254 0.000 1.119 351 F CA -1.293 56.401 58.000 -0.511 0.000 1.069 351 F CB -0.254 38.268 39.000 -0.796 0.000 1.124 351 F HN 0.400 nan 8.300 nan 0.000 0.472 352 V N 0.454 120.380 119.914 0.020 0.000 3.230 352 V HA 0.160 4.280 4.120 0.000 0.000 0.302 352 V C -2.368 173.893 176.094 0.278 0.000 1.158 352 V CA -1.512 60.866 62.300 0.130 0.000 1.279 352 V CB -0.533 31.366 31.823 0.127 0.000 0.983 352 V HN 0.689 nan 8.190 nan 0.000 0.506 353 P HA 0.171 nan 4.420 nan 0.000 0.262 353 P C -0.500 176.977 177.300 0.295 0.000 1.182 353 P CA 0.864 64.079 63.100 0.192 0.000 0.761 353 P CB -0.027 31.756 31.700 0.138 0.000 0.795 354 H N 1.293 120.497 119.070 0.222 0.000 2.981 354 H HA 0.505 5.061 4.556 0.000 0.000 0.327 354 H C -1.454 174.017 175.328 0.239 0.000 1.342 354 H CA -0.902 55.258 56.048 0.187 0.000 1.123 354 H CB 0.981 30.833 29.762 0.150 0.000 1.851 354 H HN 0.445 nan 8.280 nan 0.000 0.531 355 Y N -0.231 120.204 120.300 0.226 0.000 2.545 355 Y HA 0.490 5.040 4.550 0.000 0.000 0.348 355 Y C -1.164 174.842 175.900 0.177 0.000 1.002 355 Y CA -1.253 56.937 58.100 0.150 0.000 1.039 355 Y CB 1.358 39.888 38.460 0.116 0.000 1.271 355 Y HN 0.505 nan 8.280 nan 0.000 0.467 356 N N 2.659 121.521 118.700 0.270 0.000 2.434 356 N HA 0.199 4.939 4.740 0.000 0.000 0.272 356 N C 0.147 175.800 175.510 0.238 0.000 1.040 356 N CA -0.182 52.954 53.050 0.143 0.000 0.956 356 N CB 1.969 40.519 38.487 0.104 0.000 1.108 356 N HN 0.771 nan 8.380 nan 0.000 0.481 357 L N 2.503 123.815 121.223 0.148 0.000 2.044 357 L HA -0.104 4.237 4.340 0.000 0.000 0.205 357 L C 1.492 178.438 176.870 0.127 0.000 1.075 357 L CA 1.259 56.234 54.840 0.225 0.000 0.747 357 L CB -0.311 41.835 42.059 0.146 0.000 0.903 357 L HN 0.592 nan 8.230 nan 0.000 0.435 358 N N -0.810 117.929 118.700 0.066 0.000 2.328 358 N HA 0.461 5.202 4.740 0.000 0.000 0.247 358 N C -0.293 175.229 175.510 0.020 0.000 1.165 358 N CA 0.382 53.454 53.050 0.036 0.000 0.873 358 N CB 0.603 39.100 38.487 0.017 0.000 1.125 358 N HN 0.151 nan 8.380 nan 0.000 0.513 359 A N -0.205 122.631 122.820 0.026 0.000 2.586 359 A HA 0.630 4.950 4.320 0.000 0.000 0.290 359 A C -1.723 175.861 177.584 0.001 0.000 1.086 359 A CA -0.881 51.161 52.037 0.009 0.000 0.665 359 A CB 0.908 19.913 19.000 0.008 0.000 1.279 359 A HN 0.133 nan 8.150 nan 0.000 0.423 360 N N 0.961 119.654 118.700 -0.012 0.000 2.443 360 N HA 0.534 5.275 4.740 0.000 0.000 0.269 360 N C -0.997 174.510 175.510 -0.005 0.000 0.985 360 N CA -0.176 52.854 53.050 -0.033 0.000 0.921 360 N CB 1.721 40.175 38.487 -0.056 0.000 1.195 360 N HN 0.529 nan 8.380 nan 0.000 0.492 361 S N 1.881 117.579 115.700 -0.002 0.000 2.525 361 S HA 0.508 4.978 4.470 0.000 0.000 0.278 361 S C 0.297 174.908 174.600 0.019 0.000 1.234 361 S CA -0.536 57.683 58.200 0.032 0.000 1.058 361 S CB 0.802 64.031 63.200 0.048 0.000 0.983 361 S HN 0.341 nan 8.310 nan 0.000 0.495 362 I N 3.132 123.752 120.570 0.084 0.000 2.428 362 I HA 0.330 4.500 4.170 0.000 0.000 0.279 362 I C -0.623 175.595 176.117 0.169 0.000 1.040 362 I CA -0.051 61.300 61.300 0.085 0.000 1.171 362 I CB 0.627 38.704 38.000 0.128 0.000 1.312 362 I HN 0.568 nan 8.210 nan 0.000 0.470 363 I N 6.235 126.872 120.570 0.112 0.000 2.322 363 I HA 0.150 4.320 4.170 0.000 0.000 0.292 363 I C -0.670 175.566 176.117 0.198 0.000 1.060 363 I CA -0.597 60.803 61.300 0.166 0.000 1.309 363 I CB 0.197 38.283 38.000 0.143 0.000 1.415 363 I HN 0.438 nan 8.210 nan 0.000 0.492 364 Y N 6.878 127.235 120.300 0.096 0.000 2.328 364 Y HA 0.653 5.203 4.550 0.000 0.000 0.337 364 Y C -0.039 175.916 175.900 0.092 0.000 1.008 364 Y CA -0.929 57.234 58.100 0.105 0.000 1.129 364 Y CB 1.258 39.807 38.460 0.147 0.000 1.185 364 Y HN 0.603 nan 8.280 nan 0.000 0.476 365 A N 7.484 130.063 122.820 -0.403 0.000 2.269 365 A HA 0.376 4.696 4.320 0.000 0.000 0.302 365 A C 0.151 177.497 177.584 -0.397 0.000 1.266 365 A CA -0.544 51.312 52.037 -0.301 0.000 0.894 365 A CB 0.079 19.052 19.000 -0.045 0.000 1.147 365 A HN 1.086 nan 8.150 nan 0.000 0.537 366 L N 1.629 122.729 121.223 -0.205 0.000 2.179 366 L HA 0.091 4.431 4.340 0.000 0.000 0.208 366 L C 0.918 177.800 176.870 0.020 0.000 1.096 366 L CA 0.888 55.722 54.840 -0.011 0.000 0.779 366 L CB -0.136 42.015 42.059 0.154 0.000 0.922 366 L HN 0.842 nan 8.230 nan 0.000 0.443 367 N N -1.615 117.073 118.700 -0.020 0.000 2.367 367 N HA 0.456 5.197 4.740 0.000 0.000 0.278 367 N C 0.012 175.587 175.510 0.108 0.000 1.117 367 N CA 0.306 53.389 53.050 0.054 0.000 0.867 367 N CB 1.470 40.004 38.487 0.078 0.000 1.649 367 N HN 0.114 nan 8.380 nan 0.000 0.479 368 G N 1.937 110.820 108.800 0.138 0.000 2.582 368 G HA2 -0.269 3.691 3.960 0.000 0.000 0.288 368 G HA3 -0.269 3.691 3.960 0.000 0.000 0.288 368 G C -0.552 174.507 174.900 0.265 0.000 1.247 368 G CA 0.517 45.725 45.100 0.181 0.000 0.972 368 G HN 0.833 nan 8.290 nan 0.000 0.557 369 R N -0.872 119.795 120.500 0.277 0.000 2.692 369 R HA 0.658 4.999 4.340 0.000 0.000 0.269 369 R C -0.849 175.283 176.300 -0.280 0.000 1.030 369 R CA 0.015 56.189 56.100 0.124 0.000 0.882 369 R CB 1.328 31.651 30.300 0.039 0.000 1.250 369 R HN 2.082 nan 8.270 nan 0.000 0.465 370 A N 2.695 125.141 122.820 -0.623 0.000 2.594 370 A HA 0.482 4.802 4.320 0.000 0.000 0.295 370 A C -1.859 175.444 177.584 -0.468 0.000 1.071 370 A CA -0.710 50.821 52.037 -0.843 0.000 0.685 370 A CB 1.734 19.643 19.000 -1.818 0.000 1.285 370 A HN 0.619 nan 8.150 nan 0.000 0.405 371 L N 2.452 123.457 121.223 -0.364 0.000 2.260 371 L HA 0.553 4.893 4.340 0.000 0.000 0.289 371 L C -1.029 175.714 176.870 -0.212 0.000 1.057 371 L CA -0.363 54.349 54.840 -0.214 0.000 0.811 371 L CB 0.157 42.105 42.059 -0.185 0.000 1.184 371 L HN 0.634 nan 8.230 nan 0.000 0.429 372 I N 4.311 124.850 120.570 -0.053 0.000 2.648 372 I HA 0.373 4.543 4.170 0.000 0.000 0.304 372 I C -0.446 175.751 176.117 0.133 0.000 1.009 372 I CA -0.574 60.734 61.300 0.012 0.000 1.114 372 I CB 1.993 40.041 38.000 0.080 0.000 1.293 372 I HN 0.568 nan 8.210 nan 0.000 0.449 373 Q N 3.704 123.556 119.800 0.087 0.000 2.305 373 Q HA 0.615 4.955 4.340 0.000 0.000 0.271 373 Q C -1.646 174.421 176.000 0.112 0.000 1.046 373 Q CA -0.568 55.294 55.803 0.100 0.000 0.798 373 Q CB 3.453 32.200 28.738 0.014 0.000 1.286 373 Q HN 0.470 nan 8.270 nan 0.000 0.435 374 V N 3.200 123.198 119.914 0.141 0.000 2.623 374 V HA 0.717 4.837 4.120 0.000 0.000 0.304 374 V C -1.686 174.437 176.094 0.048 0.000 1.054 374 V CA -0.502 61.865 62.300 0.111 0.000 0.882 374 V CB 1.876 33.794 31.823 0.158 0.000 1.002 374 V HN 0.547 nan 8.190 nan 0.000 0.424 375 V N 7.667 127.570 119.914 -0.018 0.000 2.604 375 V HA 0.716 4.836 4.120 0.000 0.000 0.305 375 V C -0.212 175.714 176.094 -0.279 0.000 1.043 375 V CA -0.204 62.029 62.300 -0.113 0.000 0.888 375 V CB 2.023 33.810 31.823 -0.060 0.000 0.995 375 V HN 1.189 nan 8.190 nan 0.000 0.429 376 N N 4.570 123.003 118.700 -0.445 0.000 2.620 376 N HA 0.199 4.939 4.740 0.000 0.000 0.307 376 N C 1.350 176.619 175.510 -0.402 0.000 1.316 376 N CA 0.310 52.894 53.050 -0.777 0.000 0.931 376 N CB 0.027 37.906 38.487 -1.015 0.000 1.116 376 N HN 0.866 nan 8.380 nan 0.000 0.573 377 C N -2.002 117.097 119.300 -0.336 0.000 2.432 377 C HA 0.136 4.596 4.460 0.000 0.000 0.282 377 C C 1.119 176.040 174.990 -0.115 0.000 1.388 377 C CA 0.404 59.332 59.018 -0.150 0.000 1.777 377 C CB -1.872 25.829 27.740 -0.066 0.000 1.882 377 C HN 0.728 nan 8.230 nan 0.000 0.520 378 N N 0.572 119.194 118.700 -0.130 0.000 2.280 378 N HA 0.390 5.130 4.740 0.000 0.000 0.192 378 N C 1.329 176.789 175.510 -0.085 0.000 1.109 378 N CA 0.645 53.643 53.050 -0.087 0.000 0.855 378 N CB 0.318 38.762 38.487 -0.072 0.000 0.974 378 N HN 0.708 nan 8.380 nan 0.000 0.482 379 G N 0.824 109.559 108.800 -0.108 0.000 2.176 379 G HA2 -0.302 3.658 3.960 0.000 0.000 0.253 379 G HA3 -0.302 3.658 3.960 0.000 0.000 0.253 379 G C -0.186 174.665 174.900 -0.083 0.000 0.979 379 G CA -0.218 44.832 45.100 -0.083 0.000 0.641 379 G HN 0.389 nan 8.290 nan 0.000 0.530 380 E N -0.235 119.902 120.200 -0.105 0.000 2.398 380 E HA 0.346 4.697 4.350 0.000 0.000 0.263 380 E C 0.654 177.200 176.600 -0.089 0.000 1.046 380 E CA -0.390 55.959 56.400 -0.086 0.000 0.908 380 E CB 0.615 30.264 29.700 -0.085 0.000 0.963 380 E HN 0.280 nan 8.360 nan 0.000 0.431 381 R N 2.571 123.038 120.500 -0.055 0.000 3.070 381 R HA 0.055 4.396 4.340 0.000 0.000 0.252 381 R C 0.854 177.151 176.300 -0.005 0.000 1.370 381 R CA -0.148 55.931 56.100 -0.035 0.000 1.482 381 R CB -0.159 30.121 30.300 -0.033 0.000 1.220 381 R HN 0.485 nan 8.270 nan 0.000 0.622 382 V N 1.106 121.020 119.914 -0.000 0.000 2.982 382 V HA 0.023 4.143 4.120 0.000 0.000 0.265 382 V C 0.357 176.562 176.094 0.184 0.000 1.122 382 V CA 1.032 63.371 62.300 0.065 0.000 1.143 382 V CB -0.975 30.883 31.823 0.059 0.000 0.726 382 V HN 0.472 nan 8.190 nan 0.000 0.507 383 F N 0.260 120.213 119.950 0.004 0.000 2.635 383 F HA 0.636 5.163 4.527 0.000 0.000 0.314 383 F C -1.670 174.124 175.800 -0.011 0.000 1.119 383 F CA -0.898 57.106 58.000 0.008 0.000 1.000 383 F CB 2.001 41.016 39.000 0.025 0.000 1.278 383 F HN -0.019 nan 8.300 nan 0.000 0.446 384 D N 4.021 124.122 120.400 -0.499 0.000 2.411 384 D HA 0.568 5.208 4.640 0.000 0.000 0.239 384 D C -0.522 175.392 176.300 -0.644 0.000 1.307 384 D CA 0.322 54.096 54.000 -0.376 0.000 0.930 384 D CB 0.881 41.563 40.800 -0.196 0.000 1.395 384 D HN 0.991 nan 8.370 nan 0.000 0.536 385 G N 1.721 110.042 108.800 -0.798 0.000 2.588 385 G HA2 0.493 4.453 3.960 0.000 0.000 0.281 385 G HA3 0.493 4.453 3.960 0.000 0.000 0.281 385 G C -1.426 173.386 174.900 -0.145 0.000 1.223 385 G CA -0.792 43.972 45.100 -0.560 0.000 0.871 385 G HN 0.284 nan 8.290 nan 0.000 0.492 386 E N -0.723 119.471 120.200 -0.011 0.000 2.212 386 E HA 0.659 5.009 4.350 0.000 0.000 0.268 386 E C -1.600 175.125 176.600 0.207 0.000 0.902 386 E CA -0.907 55.536 56.400 0.072 0.000 0.779 386 E CB 2.863 32.551 29.700 -0.019 0.000 1.172 386 E HN 0.348 nan 8.360 nan 0.000 0.409 387 L N 2.934 124.240 121.223 0.137 0.000 2.280 387 L HA 0.217 4.557 4.340 0.000 0.000 0.287 387 L C -0.413 176.560 176.870 0.172 0.000 1.023 387 L CA -0.035 54.900 54.840 0.159 0.000 0.819 387 L CB 1.145 43.288 42.059 0.140 0.000 1.212 387 L HN 0.712 nan 8.230 nan 0.000 0.420 388 Q N 2.550 122.443 119.800 0.154 0.000 2.286 388 Q HA 0.518 4.858 4.340 0.000 0.000 0.250 388 Q C -0.785 175.279 176.000 0.106 0.000 1.021 388 Q CA -0.957 54.933 55.803 0.144 0.000 0.930 388 Q CB 0.889 29.690 28.738 0.105 0.000 1.266 388 Q HN 0.527 nan 8.270 nan 0.000 0.491 389 E N -0.157 120.095 120.200 0.086 0.000 2.481 389 E HA 0.098 4.448 4.350 0.000 0.000 0.263 389 E C 0.374 176.988 176.600 0.024 0.000 0.992 389 E CA 0.952 57.370 56.400 0.031 0.000 0.938 389 E CB -0.028 29.711 29.700 0.065 0.000 0.933 389 E HN 0.904 nan 8.360 nan 0.000 0.453 390 G N 2.540 111.303 108.800 -0.061 0.000 2.203 390 G HA2 -0.344 3.616 3.960 0.000 0.000 0.263 390 G HA3 -0.344 3.616 3.960 0.000 0.000 0.263 390 G C 0.143 175.185 174.900 0.236 0.000 1.012 390 G CA 0.748 45.915 45.100 0.112 0.000 0.749 390 G HN 0.463 nan 8.290 nan 0.000 0.512 391 R N -1.562 118.988 120.500 0.083 0.000 2.795 391 R HA 0.745 5.086 4.340 0.000 0.000 0.275 391 R C -0.892 175.535 176.300 0.212 0.000 0.981 391 R CA -0.636 55.618 56.100 0.256 0.000 0.917 391 R CB 2.561 32.975 30.300 0.189 0.000 1.202 391 R HN 0.296 nan 8.270 nan 0.000 0.469 392 V N 3.757 123.860 119.914 0.316 0.000 2.769 392 V HA 0.660 4.780 4.120 0.000 0.000 0.312 392 V C -1.643 174.480 176.094 0.048 0.000 1.061 392 V CA -0.843 61.572 62.300 0.192 0.000 0.931 392 V CB 1.949 33.875 31.823 0.172 0.000 1.010 392 V HN 0.600 nan 8.190 nan 0.000 0.433 393 L N 6.533 127.727 121.223 -0.048 0.000 2.409 393 L HA 0.654 4.994 4.340 0.000 0.000 0.272 393 L C -0.921 175.850 176.870 -0.166 0.000 0.980 393 L CA 0.003 54.728 54.840 -0.191 0.000 0.826 393 L CB 1.720 43.584 42.059 -0.325 0.000 1.268 393 L HN 0.621 nan 8.230 nan 0.000 0.407 394 I N 5.493 125.925 120.570 -0.230 0.000 2.331 394 I HA 0.391 4.561 4.170 0.000 0.000 0.292 394 I C -0.725 175.299 176.117 -0.155 0.000 0.998 394 I CA -0.728 60.438 61.300 -0.224 0.000 1.267 394 I CB 1.638 39.417 38.000 -0.369 0.000 1.386 394 I HN 0.328 nan 8.210 nan 0.000 0.476 395 V N 8.612 128.462 119.914 -0.107 0.000 2.326 395 V HA 0.293 4.413 4.120 0.000 0.000 0.281 395 V C -2.137 173.866 176.094 -0.151 0.000 1.015 395 V CA -1.759 60.503 62.300 -0.064 0.000 0.823 395 V CB 1.155 32.982 31.823 0.006 0.000 1.009 395 V HN 0.584 nan 8.190 nan 0.000 0.436 396 P HA 0.045 nan 4.420 nan 0.000 0.273 396 P C 0.941 178.015 177.300 -0.376 0.000 1.258 396 P CA 0.032 62.800 63.100 -0.554 0.000 0.802 396 P CB 0.692 31.687 31.700 -1.176 0.000 1.040 397 Q N 0.488 120.119 119.800 -0.282 0.000 1.803 397 Q HA -0.230 4.111 4.340 0.000 0.000 0.284 397 Q C 1.107 177.138 176.000 0.052 0.000 1.004 397 Q CA 2.059 57.816 55.803 -0.077 0.000 0.889 397 Q CB -0.537 28.170 28.738 -0.051 0.000 0.949 397 Q HN 0.429 nan 8.270 nan 0.000 0.418 398 N N -0.627 118.127 118.700 0.090 0.000 2.449 398 N HA 0.033 4.774 4.740 0.000 0.000 0.191 398 N C -0.676 174.965 175.510 0.219 0.000 1.161 398 N CA -0.624 52.500 53.050 0.123 0.000 0.863 398 N CB 0.165 38.647 38.487 -0.008 0.000 0.980 398 N HN 0.031 nan 8.380 nan 0.000 0.458 399 F N 1.158 121.110 119.950 0.004 0.000 2.496 399 F HA 0.081 4.608 4.527 0.000 0.000 0.344 399 F C 0.824 176.652 175.800 0.046 0.000 1.155 399 F CA -1.162 56.841 58.000 0.005 0.000 1.302 399 F CB 0.279 39.281 39.000 0.005 0.000 1.159 399 F HN -0.298 nan 8.300 nan 0.000 0.595 400 V N 3.446 123.473 119.914 0.188 0.000 2.398 400 V HA 0.570 4.690 4.120 0.000 0.000 0.286 400 V C -0.329 175.807 176.094 0.071 0.000 1.026 400 V CA -0.889 61.492 62.300 0.134 0.000 0.868 400 V CB 1.212 33.106 31.823 0.118 0.000 0.982 400 V HN 0.554 nan 8.190 nan 0.000 0.443 401 V N 1.556 121.456 119.914 -0.023 0.000 2.715 401 V HA 1.044 5.164 4.120 0.000 0.000 0.310 401 V C 0.015 176.127 176.094 0.031 0.000 1.054 401 V CA -0.886 61.418 62.300 0.006 0.000 0.928 401 V CB 1.555 33.402 31.823 0.040 0.000 1.007 401 V HN 1.142 nan 8.190 nan 0.000 0.437 402 A N 2.195 125.075 122.820 0.100 0.000 2.455 402 A HA 0.997 5.317 4.320 0.000 0.000 0.300 402 A C -0.404 177.115 177.584 -0.109 0.000 1.040 402 A CA -0.139 51.953 52.037 0.091 0.000 0.697 402 A CB 1.685 20.704 19.000 0.031 0.000 1.265 402 A HN 2.159 nan 8.150 nan 0.000 0.407 403 A N 1.930 124.454 122.820 -0.493 0.000 2.386 403 A HA 0.860 5.180 4.320 0.000 0.000 0.311 403 A C -0.325 176.855 177.584 -0.673 0.000 1.068 403 A CA -0.636 50.934 52.037 -0.778 0.000 0.743 403 A CB 1.234 19.370 19.000 -1.439 0.000 1.258 403 A HN 0.868 nan 8.150 nan 0.000 0.429 404 R N 1.897 122.103 120.500 -0.489 0.000 2.439 404 R HA 0.488 4.828 4.340 0.000 0.000 0.310 404 R C -0.091 175.952 176.300 -0.428 0.000 0.955 404 R CA -0.154 55.717 56.100 -0.381 0.000 0.853 404 R CB 1.583 31.733 30.300 -0.250 0.000 1.171 404 R HN 0.858 nan 8.270 nan 0.000 0.449 405 S N 2.278 117.742 115.700 -0.394 0.000 2.576 405 S HA -0.010 4.460 4.470 0.000 0.000 0.272 405 S C 0.476 174.926 174.600 -0.251 0.000 1.352 405 S CA 0.360 58.339 58.200 -0.369 0.000 1.021 405 S CB 1.052 64.145 63.200 -0.178 0.000 0.887 405 S HN 0.800 nan 8.310 nan 0.000 0.542 406 Q N 0.769 120.439 119.800 -0.216 0.000 2.103 406 Q HA 0.339 4.679 4.340 0.000 0.000 0.219 406 Q C -0.964 175.006 176.000 -0.050 0.000 0.784 406 Q CA -0.174 55.553 55.803 -0.126 0.000 1.014 406 Q CB 1.088 29.746 28.738 -0.133 0.000 1.183 406 Q HN 0.617 nan 8.270 nan 0.000 0.469 407 S N -0.315 115.381 115.700 -0.007 0.000 2.564 407 S HA 0.255 4.725 4.470 0.000 0.000 0.274 407 S C -1.487 173.147 174.600 0.057 0.000 1.124 407 S CA -0.818 57.408 58.200 0.043 0.000 0.869 407 S CB 1.759 65.016 63.200 0.095 0.000 1.105 407 S HN 0.060 nan 8.310 nan 0.000 0.472 408 D N 2.369 122.800 120.400 0.051 0.000 2.435 408 D HA 0.450 5.090 4.640 0.000 0.000 0.230 408 D C -0.988 175.358 176.300 0.077 0.000 1.215 408 D CA 0.473 54.505 54.000 0.054 0.000 0.947 408 D CB -0.285 40.538 40.800 0.040 0.000 1.048 408 D HN 0.416 nan 8.370 nan 0.000 0.512 409 N N 2.080 120.838 118.700 0.098 0.000 3.118 409 N HA -0.219 4.521 4.740 0.000 0.000 0.273 409 N C -1.409 174.199 175.510 0.162 0.000 1.781 409 N CA 0.019 53.143 53.050 0.124 0.000 1.752 409 N CB -0.965 37.583 38.487 0.103 0.000 0.755 409 N HN 0.324 nan 8.380 nan 0.000 0.493 410 F N 2.966 122.931 119.950 0.025 0.000 2.375 410 F HA 0.408 4.936 4.527 0.000 0.000 0.362 410 F C 0.490 176.336 175.800 0.075 0.000 1.129 410 F CA -0.436 57.581 58.000 0.029 0.000 1.154 410 F CB 0.502 39.489 39.000 -0.022 0.000 1.205 410 F HN 0.270 nan 8.300 nan 0.000 0.513 411 E N 5.669 125.678 120.200 -0.319 0.000 2.212 411 E HA 0.414 4.765 4.350 0.000 0.000 0.270 411 E C -1.600 174.715 176.600 -0.476 0.000 0.956 411 E CA -0.893 55.290 56.400 -0.362 0.000 0.825 411 E CB 2.084 31.752 29.700 -0.054 0.000 1.167 411 E HN 0.618 nan 8.360 nan 0.000 0.400 412 Y N -2.075 117.849 120.300 -0.626 0.000 2.552 412 Y HA 0.526 5.077 4.550 0.000 0.000 0.337 412 Y C -1.439 174.277 175.900 -0.306 0.000 1.094 412 Y CA -1.480 56.351 58.100 -0.449 0.000 1.028 412 Y CB 0.472 38.647 38.460 -0.474 0.000 1.321 412 Y HN 0.191 nan 8.280 nan 0.000 0.456 413 V N 0.485 120.230 119.914 -0.281 0.000 2.409 413 V HA 0.712 4.832 4.120 0.000 0.000 0.291 413 V C -0.210 175.607 176.094 -0.461 0.000 1.020 413 V CA -0.690 61.257 62.300 -0.588 0.000 0.848 413 V CB 0.995 32.211 31.823 -1.012 0.000 0.990 413 V HN 0.881 nan 8.190 nan 0.000 0.430 414 S N 4.565 120.033 115.700 -0.388 0.000 2.448 414 S HA 0.699 5.169 4.470 0.000 0.000 0.320 414 S C -0.792 173.661 174.600 -0.246 0.000 1.071 414 S CA -0.458 57.660 58.200 -0.138 0.000 1.113 414 S CB 0.030 63.284 63.200 0.090 0.000 0.972 414 S HN 0.499 nan 8.310 nan 0.000 0.465 415 F N 5.217 125.164 119.950 -0.005 0.000 2.404 415 F HA 0.399 4.926 4.527 0.000 0.000 0.359 415 F C 0.988 176.778 175.800 -0.017 0.000 1.134 415 F CA -0.736 57.251 58.000 -0.022 0.000 1.160 415 F CB 0.661 39.642 39.000 -0.031 0.000 1.186 415 F HN 0.196 nan 8.300 nan 0.000 0.526 416 K N 1.467 121.937 120.400 0.115 0.000 2.143 416 K HA 0.282 4.602 4.320 0.000 0.000 0.272 416 K C 0.258 176.893 176.600 0.058 0.000 1.001 416 K CA -0.450 55.875 56.287 0.063 0.000 0.915 416 K CB 1.207 33.720 32.500 0.021 0.000 1.047 416 K HN 0.556 nan 8.250 nan 0.000 0.458 417 T N 0.321 114.894 114.554 0.032 0.000 3.579 417 T HA 0.243 4.594 4.350 0.000 0.000 0.328 417 T C -0.059 174.641 174.700 -0.000 0.000 1.481 417 T CA -0.706 61.402 62.100 0.014 0.000 1.144 417 T CB -0.609 68.260 68.868 0.001 0.000 1.205 417 T HN 0.521 nan 8.240 nan 0.000 0.812 418 N N 2.193 120.892 118.700 -0.002 0.000 4.251 418 N HA -0.022 4.719 4.740 0.000 0.000 0.189 418 N C -0.357 175.143 175.510 -0.016 0.000 1.037 418 N CA -0.320 52.723 53.050 -0.012 0.000 1.139 418 N CB 1.594 40.075 38.487 -0.011 0.000 1.614 418 N HN 0.577 nan 8.380 nan 0.000 0.802 419 D N 0.705 121.089 120.400 -0.025 0.000 2.378 419 D HA -0.045 4.595 4.640 0.000 0.000 0.227 419 D C 0.007 176.291 176.300 -0.025 0.000 1.012 419 D CA 0.613 54.594 54.000 -0.031 0.000 0.905 419 D CB 0.021 40.795 40.800 -0.044 0.000 0.895 419 D HN 0.486 nan 8.370 nan 0.000 0.532 420 T N -1.014 113.526 114.554 -0.024 0.000 3.428 420 T HA 0.314 4.664 4.350 0.000 0.000 0.301 420 T C -2.767 171.916 174.700 -0.028 0.000 1.323 420 T CA -1.425 60.660 62.100 -0.025 0.000 1.647 420 T CB 1.508 70.362 68.868 -0.024 0.000 0.871 420 T HN -0.094 nan 8.240 nan 0.000 0.627 421 P HA 0.375 nan 4.420 nan 0.000 0.272 421 P C -0.672 176.596 177.300 -0.053 0.000 1.223 421 P CA -0.476 62.604 63.100 -0.034 0.000 0.784 421 P CB 0.983 32.663 31.700 -0.034 0.000 0.923 422 M N 2.824 122.394 119.600 -0.051 0.000 2.259 422 M HA 0.427 4.907 4.480 0.000 0.000 0.304 422 M C 0.030 176.261 176.300 -0.115 0.000 1.019 422 M CA -0.910 54.342 55.300 -0.080 0.000 0.922 422 M CB 2.025 34.591 32.600 -0.058 0.000 1.600 422 M HN 0.286 nan 8.290 nan 0.000 0.433 423 I N -0.380 120.085 120.570 -0.174 0.000 2.460 423 I HA 0.889 5.059 4.170 0.000 0.000 0.298 423 I C 0.126 176.076 176.117 -0.279 0.000 0.989 423 I CA -0.690 60.476 61.300 -0.223 0.000 1.173 423 I CB 1.832 39.645 38.000 -0.312 0.000 1.338 423 I HN 0.724 nan 8.210 nan 0.000 0.456 424 G N 3.777 112.313 108.800 -0.439 0.000 2.955 424 G HA2 0.409 4.369 3.960 0.000 0.000 0.336 424 G HA3 0.409 4.369 3.960 0.000 0.000 0.336 424 G C -0.291 174.479 174.900 -0.216 0.000 1.264 424 G CA -0.328 44.476 45.100 -0.493 0.000 1.096 424 G HN 0.660 nan 8.290 nan 0.000 0.486 425 T N 2.394 116.922 114.554 -0.043 0.000 2.834 425 T HA 0.060 4.410 4.350 0.000 0.000 0.298 425 T C 1.018 175.789 174.700 0.120 0.000 0.966 425 T CA 0.127 62.289 62.100 0.104 0.000 1.141 425 T CB 1.293 70.227 68.868 0.110 0.000 0.905 425 T HN 0.186 nan 8.240 nan 0.000 0.535 426 L N 3.169 124.497 121.223 0.174 0.000 2.667 426 L HA 0.525 4.866 4.340 0.000 0.000 0.232 426 L C 0.701 177.649 176.870 0.131 0.000 1.138 426 L CA 0.290 55.231 54.840 0.169 0.000 0.921 426 L CB -0.370 41.812 42.059 0.206 0.000 1.180 426 L HN 0.804 nan 8.230 nan 0.000 0.487 427 A N -1.858 121.034 122.820 0.119 0.000 2.532 427 A HA 0.693 5.013 4.320 0.000 0.000 0.296 427 A C -0.041 177.599 177.584 0.093 0.000 1.058 427 A CA 0.012 52.101 52.037 0.086 0.000 0.729 427 A CB 0.544 19.588 19.000 0.074 0.000 1.285 427 A HN 0.376 nan 8.150 nan 0.000 0.396 428 G N -0.120 108.722 108.800 0.071 0.000 2.434 428 G HA2 0.454 4.414 3.960 0.000 0.000 0.671 428 G HA3 0.454 4.414 3.960 0.000 0.000 0.671 428 G C 0.982 175.915 174.900 0.055 0.000 1.280 428 G CA 0.602 45.749 45.100 0.078 0.000 0.975 428 G HN 2.229 nan 8.290 nan 0.000 0.510 429 A N -0.377 122.472 122.820 0.049 0.000 1.929 429 A HA -0.170 4.150 4.320 0.000 0.000 0.221 429 A C 1.738 179.339 177.584 0.028 0.000 1.211 429 A CA 2.545 54.596 52.037 0.023 0.000 0.657 429 A CB -0.351 18.667 19.000 0.030 0.000 0.827 429 A HN 0.928 nan 8.150 nan 0.000 0.462 430 N N -0.187 118.540 118.700 0.045 0.000 2.389 430 N HA 0.110 4.850 4.740 0.000 0.000 0.260 430 N C -0.004 175.529 175.510 0.039 0.000 1.191 430 N CA 0.503 53.573 53.050 0.033 0.000 0.885 430 N CB 0.255 38.756 38.487 0.024 0.000 1.162 430 N HN 0.607 nan 8.380 nan 0.000 0.512 431 S N -0.277 115.454 115.700 0.052 0.000 2.596 431 S HA 0.111 4.582 4.470 0.000 0.000 0.260 431 S C 1.428 176.067 174.600 0.065 0.000 1.336 431 S CA -0.404 57.835 58.200 0.065 0.000 0.993 431 S CB 0.945 64.194 63.200 0.080 0.000 0.923 431 S HN 0.019 nan 8.310 nan 0.000 0.567 432 L N 0.605 121.878 121.223 0.084 0.000 2.291 432 L HA 0.186 4.526 4.340 0.000 0.000 0.214 432 L C 2.070 179.004 176.870 0.107 0.000 1.120 432 L CA 1.144 56.041 54.840 0.094 0.000 0.799 432 L CB -1.164 40.970 42.059 0.125 0.000 0.925 432 L HN 0.717 nan 8.230 nan 0.000 0.446 433 L N -1.572 119.724 121.223 0.122 0.000 2.270 433 L HA -0.077 4.263 4.340 0.000 0.000 0.210 433 L C 2.030 178.958 176.870 0.097 0.000 1.104 433 L CA 0.661 55.585 54.840 0.141 0.000 0.804 433 L CB -0.539 41.621 42.059 0.168 0.000 0.937 433 L HN 0.386 nan 8.230 nan 0.000 0.450 434 N N 0.764 119.506 118.700 0.070 0.000 2.120 434 N HA -0.145 4.595 4.740 0.000 0.000 0.188 434 N C 1.683 177.221 175.510 0.046 0.000 1.024 434 N CA 1.161 54.239 53.050 0.048 0.000 0.852 434 N CB -0.029 38.479 38.487 0.034 0.000 1.003 434 N HN 0.263 nan 8.380 nan 0.000 0.424 435 A N 0.923 123.773 122.820 0.050 0.000 2.239 435 A HA 0.103 4.423 4.320 0.000 0.000 0.209 435 A C 0.726 178.340 177.584 0.049 0.000 1.171 435 A CA 0.269 52.332 52.037 0.043 0.000 0.768 435 A CB -0.242 18.782 19.000 0.041 0.000 0.790 435 A HN 0.159 nan 8.150 nan 0.000 0.478 436 L N 0.430 121.690 121.223 0.062 0.000 2.334 436 L HA 0.306 4.646 4.340 0.000 0.000 0.277 436 L C -2.274 174.630 176.870 0.057 0.000 1.075 436 L CA -2.327 52.551 54.840 0.064 0.000 0.804 436 L CB 1.001 43.112 42.059 0.087 0.000 1.174 436 L HN -0.018 nan 8.230 nan 0.000 0.438 437 P HA -0.117 nan 4.420 nan 0.000 0.261 437 P C 0.401 177.737 177.300 0.061 0.000 1.173 437 P CA 0.286 63.415 63.100 0.048 0.000 0.760 437 P CB 0.383 32.108 31.700 0.042 0.000 0.783 438 E N 2.495 122.727 120.200 0.054 0.000 2.448 438 E HA -0.247 4.103 4.350 0.000 0.000 0.203 438 E C 0.993 177.636 176.600 0.071 0.000 1.046 438 E CA 1.002 57.436 56.400 0.057 0.000 0.871 438 E CB 0.220 29.944 29.700 0.040 0.000 0.790 438 E HN 0.537 nan 8.360 nan 0.000 0.545 439 E N -0.764 119.488 120.200 0.087 0.000 2.490 439 E HA -0.044 4.306 4.350 0.000 0.000 0.209 439 E C 1.841 178.556 176.600 0.192 0.000 0.971 439 E CA 0.320 56.800 56.400 0.134 0.000 0.988 439 E CB 0.659 30.436 29.700 0.128 0.000 1.029 439 E HN 0.191 nan 8.360 nan 0.000 0.496 440 V N -0.280 119.708 119.914 0.123 0.000 2.591 440 V HA -0.092 4.028 4.120 0.000 0.000 0.249 440 V C 2.248 178.394 176.094 0.088 0.000 1.053 440 V CA 0.972 63.335 62.300 0.105 0.000 1.068 440 V CB -0.549 31.304 31.823 0.050 0.000 0.689 440 V HN 0.235 nan 8.190 nan 0.000 0.462 441 I N 0.260 120.899 120.570 0.115 0.000 2.252 441 I HA -0.250 3.920 4.170 0.000 0.000 0.245 441 I C 2.789 179.027 176.117 0.202 0.000 1.102 441 I CA 1.661 63.088 61.300 0.211 0.000 1.385 441 I CB -0.059 38.093 38.000 0.254 0.000 1.064 441 I HN 0.337 nan 8.210 nan 0.000 0.414 442 Q N -0.379 119.468 119.800 0.078 0.000 2.135 442 Q HA -0.270 4.070 4.340 0.000 0.000 0.204 442 Q C 1.635 177.471 176.000 -0.273 0.000 0.981 442 Q CA 2.015 57.758 55.803 -0.100 0.000 0.856 442 Q CB -0.147 28.462 28.738 -0.215 0.000 0.902 442 Q HN 0.690 nan 8.270 nan 0.000 0.425 443 H N -1.907 117.183 119.070 0.032 0.000 2.592 443 H HA 0.045 4.602 4.556 0.000 0.000 0.265 443 H C 1.974 177.274 175.328 -0.047 0.000 0.955 443 H CA 1.302 57.349 56.048 -0.000 0.000 1.175 443 H CB 0.566 30.323 29.762 -0.008 0.000 1.433 443 H HN 0.283 nan 8.280 nan 0.000 0.537 444 T N -2.626 111.904 114.554 -0.039 0.000 3.044 444 T HA -0.008 4.342 4.350 0.000 0.000 0.255 444 T C 1.329 175.837 174.700 -0.320 0.000 1.073 444 T CA 0.404 62.377 62.100 -0.211 0.000 1.125 444 T CB -0.160 68.492 68.868 -0.360 0.000 0.908 444 T HN 0.071 nan 8.240 nan 0.000 0.480 445 F N 1.878 121.830 119.950 0.003 0.000 2.656 445 F HA 0.375 4.902 4.527 0.000 0.000 0.291 445 F C 1.089 176.874 175.800 -0.026 0.000 1.122 445 F CA -0.528 57.466 58.000 -0.010 0.000 1.427 445 F CB -0.607 38.385 39.000 -0.014 0.000 1.125 445 F HN 0.242 nan 8.300 nan 0.000 0.583 446 N N 0.771 119.532 118.700 0.100 0.000 2.806 446 N HA -0.191 4.549 4.740 0.000 0.000 0.248 446 N C -1.323 174.201 175.510 0.022 0.000 1.081 446 N CA 0.131 53.195 53.050 0.023 0.000 0.680 446 N CB -1.341 37.169 38.487 0.037 0.000 0.941 446 N HN 0.202 nan 8.380 nan 0.000 0.554 447 L N 0.325 121.554 121.223 0.011 0.000 2.334 447 L HA 0.534 4.875 4.340 0.000 0.000 0.273 447 L C 0.767 177.607 176.870 -0.050 0.000 1.013 447 L CA -1.161 53.676 54.840 -0.005 0.000 0.816 447 L CB 1.351 43.423 42.059 0.020 0.000 1.278 447 L HN 0.083 nan 8.230 nan 0.000 0.431 448 K N 0.281 120.659 120.400 -0.037 0.000 2.276 448 K HA 0.091 4.411 4.320 0.000 0.000 0.259 448 K C 0.967 177.551 176.600 -0.028 0.000 1.001 448 K CA 0.067 56.333 56.287 -0.036 0.000 0.927 448 K CB 0.811 33.298 32.500 -0.023 0.000 0.969 448 K HN 0.466 nan 8.250 nan 0.000 0.490 449 S N 0.572 116.260 115.700 -0.020 0.000 2.400 449 S HA -0.202 4.269 4.470 0.000 0.000 0.232 449 S C 1.683 176.280 174.600 -0.006 0.000 1.025 449 S CA 1.348 59.544 58.200 -0.007 0.000 0.993 449 S CB -0.089 63.113 63.200 0.003 0.000 0.808 449 S HN 0.625 nan 8.310 nan 0.000 0.478 450 Q N 0.479 120.273 119.800 -0.010 0.000 2.079 450 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 450 Q C 2.058 178.048 176.000 -0.017 0.000 0.974 450 Q CA 1.595 57.391 55.803 -0.011 0.000 0.840 450 Q CB -0.337 28.394 28.738 -0.011 0.000 0.898 450 Q HN 0.686 nan 8.270 nan 0.000 0.430 451 Q N -0.057 119.730 119.800 -0.022 0.000 2.046 451 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 451 Q C 2.172 178.151 176.000 -0.035 0.000 0.975 451 Q CA 1.323 57.107 55.803 -0.031 0.000 0.836 451 Q CB -0.250 28.466 28.738 -0.036 0.000 0.896 451 Q HN 0.481 nan 8.270 nan 0.000 0.428 452 A N 1.581 124.387 122.820 -0.023 0.000 1.958 452 A HA -0.286 4.034 4.320 0.000 0.000 0.221 452 A C 1.995 179.572 177.584 -0.012 0.000 1.178 452 A CA 1.705 53.736 52.037 -0.010 0.000 0.642 452 A CB -0.544 18.468 19.000 0.019 0.000 0.816 452 A HN 0.253 nan 8.150 nan 0.000 0.453 453 R N -0.929 119.564 120.500 -0.012 0.000 2.081 453 R HA -0.148 4.192 4.340 0.000 0.000 0.235 453 R C 2.459 178.745 176.300 -0.023 0.000 1.131 453 R CA 1.606 57.699 56.100 -0.012 0.000 0.960 453 R CB -0.352 29.942 30.300 -0.011 0.000 0.856 453 R HN 0.718 nan 8.270 nan 0.000 0.436 454 Q N 0.400 120.181 119.800 -0.031 0.000 2.079 454 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 454 Q C 2.104 178.075 176.000 -0.048 0.000 0.974 454 Q CA 1.041 56.821 55.803 -0.038 0.000 0.840 454 Q CB -0.025 28.689 28.738 -0.040 0.000 0.898 454 Q HN 0.373 nan 8.270 nan 0.000 0.430 455 I N 0.604 121.135 120.570 -0.064 0.000 2.916 455 I HA -0.229 3.941 4.170 0.000 0.000 0.267 455 I C 1.348 177.434 176.117 -0.051 0.000 1.263 455 I CA 1.116 62.363 61.300 -0.088 0.000 1.471 455 I CB 0.127 38.032 38.000 -0.158 0.000 1.089 455 I HN 0.141 nan 8.210 nan 0.000 0.468 456 K N -0.437 119.946 120.400 -0.028 0.000 2.380 456 K HA 0.174 4.494 4.320 0.000 0.000 0.198 456 K C 0.849 177.438 176.600 -0.019 0.000 1.070 456 K CA 0.105 56.386 56.287 -0.009 0.000 1.040 456 K CB 0.561 33.064 32.500 0.006 0.000 0.903 456 K HN 0.175 nan 8.250 nan 0.000 0.549 457 N N -0.089 118.593 118.700 -0.031 0.000 2.075 457 N HA 0.048 4.788 4.740 0.000 0.000 0.226 457 N C 0.593 176.068 175.510 -0.058 0.000 1.343 457 N CA 0.094 53.117 53.050 -0.044 0.000 0.881 457 N CB 0.484 38.947 38.487 -0.040 0.000 1.100 457 N HN 0.002 nan 8.380 nan 0.000 0.495 458 N N 1.455 120.127 118.700 -0.046 0.000 2.223 458 N HA -0.088 4.652 4.740 0.000 0.000 0.185 458 N C 0.327 175.809 175.510 -0.047 0.000 1.016 458 N CA 0.969 53.993 53.050 -0.042 0.000 0.863 458 N CB -0.192 38.278 38.487 -0.028 0.000 0.983 458 N HN 0.205 nan 8.380 nan 0.000 0.429 459 N N 1.147 119.821 118.700 -0.042 0.000 2.609 459 N HA 0.159 4.900 4.740 0.000 0.000 0.234 459 N C -1.999 173.416 175.510 -0.158 0.000 1.001 459 N CA -1.981 51.051 53.050 -0.028 0.000 0.926 459 N CB 1.164 39.688 38.487 0.060 0.000 1.130 459 N HN 0.016 nan 8.380 nan 0.000 0.510 460 P HA -0.037 nan 4.420 nan 0.000 0.228 460 P C -0.371 176.624 177.300 -0.508 0.000 1.151 460 P CA 0.557 63.328 63.100 -0.549 0.000 0.770 460 P CB -0.028 31.229 31.700 -0.738 0.000 0.786 461 F N 0.794 120.747 119.950 0.005 0.000 2.394 461 F HA 0.372 4.900 4.527 0.000 0.000 0.340 461 F C 1.251 177.072 175.800 0.035 0.000 1.105 461 F CA -1.088 56.919 58.000 0.011 0.000 1.124 461 F CB 0.617 39.614 39.000 -0.005 0.000 1.145 461 F HN -0.361 nan 8.300 nan 0.000 0.505 462 K N 3.758 124.306 120.400 0.246 0.000 2.248 462 K HA 0.184 4.504 4.320 0.000 0.000 0.281 462 K C 0.536 177.304 176.600 0.280 0.000 1.054 462 K CA -0.191 56.218 56.287 0.202 0.000 0.903 462 K CB 0.191 32.779 32.500 0.147 0.000 1.077 462 K HN 0.640 nan 8.250 nan 0.000 0.474 463 F N 2.635 122.627 119.950 0.071 0.000 2.562 463 F HA -0.413 4.114 4.527 0.000 0.000 0.696 463 F C -0.507 175.360 175.800 0.112 0.000 0.486 463 F CA 1.495 59.530 58.000 0.059 0.000 0.708 463 F CB -1.061 37.939 39.000 -0.001 0.000 1.600 463 F HN 0.480 nan 8.300 nan 0.000 0.266 464 L N 1.459 122.664 121.223 -0.031 0.000 2.325 464 L HA 0.442 4.783 4.340 0.000 0.000 0.284 464 L C -0.067 176.743 176.870 -0.099 0.000 1.089 464 L CA -0.020 54.742 54.840 -0.130 0.000 0.836 464 L CB 0.533 42.571 42.059 -0.035 0.000 1.184 464 L HN 0.195 nan 8.230 nan 0.000 0.444 465 V N 8.017 127.857 119.914 -0.124 0.000 2.370 465 V HA 0.555 4.675 4.120 0.000 0.000 0.279 465 V C -2.132 173.834 176.094 -0.213 0.000 1.029 465 V CA -2.047 60.179 62.300 -0.123 0.000 0.870 465 V CB 1.869 33.686 31.823 -0.009 0.000 0.984 465 V HN 0.610 nan 8.190 nan 0.000 0.451 466 P HA 0.224 nan 4.420 nan 0.000 0.270 466 P C -2.694 174.506 177.300 -0.168 0.000 1.227 466 P CA -0.765 62.158 63.100 -0.296 0.000 0.788 466 P CB -0.180 31.264 31.700 -0.428 0.000 0.926 467 P HA 0.035 nan 4.420 nan 0.000 0.265 467 P C 0.764 178.021 177.300 -0.072 0.000 1.193 467 P CA 0.293 63.336 63.100 -0.095 0.000 0.765 467 P CB 0.273 31.924 31.700 -0.082 0.000 0.823 468 Q N 1.829 121.593 119.800 -0.059 0.000 2.217 468 Q HA -0.228 4.112 4.340 0.000 0.000 0.209 468 Q C -0.354 175.627 176.000 -0.031 0.000 0.988 468 Q CA 1.267 57.046 55.803 -0.040 0.000 0.878 468 Q CB -0.334 28.380 28.738 -0.040 0.000 0.909 468 Q HN 0.576 nan 8.270 nan 0.000 0.424 469 E N -0.446 119.733 120.200 -0.035 0.000 6.165 469 E HA -0.126 4.224 4.350 0.000 0.000 0.190 469 E C -1.316 175.270 176.600 -0.022 0.000 1.399 469 E CA 0.207 56.590 56.400 -0.027 0.000 1.382 469 E CB -0.707 28.981 29.700 -0.021 0.000 0.979 469 E HN 0.121 nan 8.360 nan 0.000 0.311 470 S N 0.000 115.686 115.700 -0.024 0.000 2.498 470 S HA 0.000 4.470 4.470 0.000 0.000 0.327 470 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 470 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 470 S HN 0.000 nan 8.310 nan 0.000 0.517