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 1xk6_1_C DATA FIRST_RESID 4 DATA SEQUENCE LPXPKFGPLA GLRVVFSGIE IAGPFAGQXF AEWGAEVIWI ENVAWADTIR DATA SEQUENCE VQPNYPQLSR RNLHALSLNI FKDEGREAFL KLXETTDIFI EASKGPAFAR DATA SEQUENCE RGITDEVLWQ HNPKLVIAHL SGFGQYGTEE YTNLPAYNTI AQAFSGYLIQ DATA SEQUENCE NGDVDQPXPA FPYTADYFSG LTATTAALAA LHKVRETGKG ESIDIAXYEV DATA SEQUENCE XLRXGQYFXX DYFNGGEXCP RXSKGKDPYY AGCGLYKCAD GYIVXELVGI DATA SEQUENCE TQIEECFKDI GLAHLLGTPE IPEGTQLIHR IECPYGPLVE EKLDAWLATH DATA SEQUENCE TIAEVKERFA ELNIACAKVL TVPELESNPQ YVARESITQW QTXDGRTCKG DATA SEQUENCE PNIXPKFKNN PGQIWRGXPS HGXDTAAILK NIGYSENDIQ ELVSKGLAKV DATA SEQUENCE ED 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.843 176.870 -0.045 0.000 1.165 4 L CA 0.000 54.765 54.840 -0.126 0.000 0.813 4 L CB 0.000 41.846 42.059 -0.355 0.000 0.961 8 K N 1.971 122.389 120.400 0.030 0.000 2.285 8 K HA 0.584 4.872 4.320 -0.053 0.000 0.286 8 K C -1.004 175.681 176.600 0.141 0.000 1.072 8 K CA -0.311 55.980 56.287 0.006 0.000 0.913 8 K CB 0.170 32.658 32.500 -0.020 0.000 1.067 8 K HN 0.489 nan 8.250 nan 0.000 0.479 9 F N 0.691 120.595 119.950 -0.077 0.000 2.744 9 F HA 0.547 5.042 4.527 -0.054 0.000 0.311 9 F C -0.470 175.301 175.800 -0.049 0.000 1.144 9 F CA -0.099 57.871 58.000 -0.049 0.000 0.938 9 F CB 0.483 39.468 39.000 -0.025 0.000 1.292 9 F HN 0.755 nan 8.300 nan 0.000 0.444 10 G N 1.711 110.536 108.800 0.042 0.000 2.814 10 G HA2 -0.052 3.876 3.960 -0.053 0.000 0.677 10 G HA3 -0.052 3.876 3.960 -0.053 0.000 0.677 10 G C -2.286 172.449 174.900 -0.274 0.000 1.429 10 G CA -0.456 44.559 45.100 -0.141 0.000 0.868 10 G HN 0.780 nan 8.290 nan 0.000 0.553 11 P HA -0.007 nan 4.420 nan 0.000 0.225 11 P C 1.468 178.652 177.300 -0.193 0.000 1.148 11 P CA 1.131 64.021 63.100 -0.351 0.000 0.779 11 P CB 0.094 31.440 31.700 -0.590 0.000 0.780 12 L N -1.331 119.791 121.223 -0.169 0.000 2.769 12 L HA 0.338 4.647 4.340 -0.053 0.000 0.240 12 L C 0.921 177.718 176.870 -0.122 0.000 1.163 12 L CA -0.710 54.093 54.840 -0.062 0.000 0.962 12 L CB -0.256 41.852 42.059 0.081 0.000 1.258 12 L HN -0.181 nan 8.230 nan 0.000 0.513 13 A N 0.361 123.055 122.820 -0.209 0.000 2.584 13 A HA 0.335 4.623 4.320 -0.053 0.000 0.239 13 A C 1.500 179.009 177.584 -0.125 0.000 1.043 13 A CA 1.057 52.961 52.037 -0.223 0.000 0.756 13 A CB -0.228 18.647 19.000 -0.208 0.000 0.963 13 A HN 0.677 nan 8.150 nan 0.000 0.511 14 G N 0.743 109.475 108.800 -0.114 0.000 2.225 14 G HA2 -0.165 3.763 3.960 -0.053 0.000 0.254 14 G HA3 -0.165 3.763 3.960 -0.053 0.000 0.254 14 G C 0.190 175.060 174.900 -0.050 0.000 0.988 14 G CA 0.377 45.433 45.100 -0.074 0.000 0.625 14 G HN 1.571 nan 8.290 nan 0.000 0.527 15 L N 1.623 122.823 121.223 -0.038 0.000 2.380 15 L HA 0.656 4.964 4.340 -0.053 0.000 0.273 15 L C 0.690 177.543 176.870 -0.027 0.000 1.138 15 L CA -0.239 54.591 54.840 -0.017 0.000 0.832 15 L CB 0.496 42.570 42.059 0.025 0.000 1.124 15 L HN 0.238 nan 8.230 nan 0.000 0.454 16 R N 4.450 124.926 120.500 -0.040 0.000 2.246 16 R HA 0.588 4.896 4.340 -0.053 0.000 0.332 16 R C -1.361 174.897 176.300 -0.070 0.000 0.974 16 R CA -0.689 55.386 56.100 -0.043 0.000 0.837 16 R CB 1.441 31.715 30.300 -0.043 0.000 1.145 16 R HN 0.459 nan 8.270 nan 0.000 0.467 17 V N 3.694 123.566 119.914 -0.070 0.000 2.628 17 V HA 0.516 4.604 4.120 -0.053 0.000 0.306 17 V C -0.241 175.868 176.094 0.026 0.000 1.045 17 V CA -0.832 61.391 62.300 -0.129 0.000 0.905 17 V CB 2.293 33.907 31.823 -0.349 0.000 0.997 17 V HN 0.389 nan 8.190 nan 0.000 0.436 18 V N 4.601 124.574 119.914 0.099 0.000 2.709 18 V HA 0.662 4.750 4.120 -0.053 0.000 0.308 18 V C -0.877 175.413 176.094 0.327 0.000 1.062 18 V CA -0.614 61.814 62.300 0.214 0.000 0.901 18 V CB 1.769 33.744 31.823 0.255 0.000 1.003 18 V HN 0.831 nan 8.190 nan 0.000 0.425 19 F N 1.595 121.663 119.950 0.197 0.000 2.576 19 F HA 0.877 5.373 4.527 -0.051 0.000 0.313 19 F C -0.403 175.532 175.800 0.224 0.000 1.078 19 F CA -0.954 57.093 58.000 0.079 0.000 0.921 19 F CB 2.125 41.111 39.000 -0.023 0.000 1.232 19 F HN 0.374 nan 8.300 nan 0.000 0.459 20 S N 2.324 118.213 115.700 0.314 0.000 2.552 20 S HA 0.903 5.341 4.470 -0.053 0.000 0.314 20 S C -0.479 174.330 174.600 0.348 0.000 1.099 20 S CA 0.342 58.750 58.200 0.346 0.000 1.070 20 S CB 0.575 64.074 63.200 0.498 0.000 0.998 20 S HN 1.870 nan 8.310 nan 0.000 0.474 21 G N 3.116 112.148 108.800 0.386 0.000 2.321 21 G HA2 0.373 4.301 3.960 -0.053 0.000 0.298 21 G HA3 0.373 4.301 3.960 -0.053 0.000 0.298 21 G C -1.447 173.641 174.900 0.313 0.000 1.385 21 G CA -0.252 45.024 45.100 0.293 0.000 0.856 21 G HN 1.301 nan 8.290 nan 0.000 0.584 22 I N -3.700 116.979 120.570 0.181 0.000 3.145 22 I HA 0.905 5.043 4.170 -0.053 0.000 0.313 22 I C 0.546 176.685 176.117 0.037 0.000 1.122 22 I CA -0.867 60.527 61.300 0.157 0.000 0.987 22 I CB 2.092 40.165 38.000 0.121 0.000 1.236 22 I HN 0.765 nan 8.210 nan 0.000 0.453 23 E N 0.576 120.787 120.200 0.018 0.000 3.045 23 E HA -0.279 4.039 4.350 -0.053 0.000 0.350 23 E C 0.634 177.160 176.600 -0.123 0.000 1.445 23 E CA 2.086 58.440 56.400 -0.077 0.000 1.442 23 E CB -1.024 28.586 29.700 -0.150 0.000 1.762 23 E HN 0.807 nan 8.360 nan 0.000 0.524 24 I N 0.615 121.051 120.570 -0.224 0.000 3.098 24 I HA 0.060 4.198 4.170 -0.053 0.000 0.241 24 I C 2.498 178.463 176.117 -0.255 0.000 1.081 24 I CA 0.786 61.907 61.300 -0.299 0.000 1.487 24 I CB -0.466 37.182 38.000 -0.586 0.000 1.366 24 I HN 0.478 nan 8.210 nan 0.000 0.463 25 A N 1.449 124.116 122.820 -0.256 0.000 1.859 25 A HA -0.193 4.095 4.320 -0.053 0.000 0.217 25 A C 2.322 179.841 177.584 -0.108 0.000 1.198 25 A CA 2.533 54.464 52.037 -0.175 0.000 0.629 25 A CB -1.657 17.256 19.000 -0.144 0.000 0.830 25 A HN 0.497 nan 8.150 nan 0.000 0.446 26 G N -0.480 108.249 108.800 -0.120 0.000 2.414 26 G HA2 -0.085 3.843 3.960 -0.053 0.000 0.215 26 G HA3 -0.085 3.843 3.960 -0.053 0.000 0.215 26 G C -0.274 174.416 174.900 -0.349 0.000 1.188 26 G CA 1.241 46.255 45.100 -0.143 0.000 0.783 26 G HN 0.509 nan 8.290 nan 0.000 0.537 27 P HA -0.078 nan 4.420 nan 0.000 0.218 27 P C 1.515 178.408 177.300 -0.679 0.000 1.149 27 P CA 0.519 63.075 63.100 -0.908 0.000 0.817 27 P CB -0.103 31.336 31.700 -0.435 0.000 0.785 28 F N 0.700 120.379 119.950 -0.452 0.000 2.134 28 F HA -0.193 4.309 4.527 -0.041 0.000 0.299 28 F C 2.165 177.781 175.800 -0.307 0.000 1.097 28 F CA 1.534 59.347 58.000 -0.311 0.000 1.264 28 F CB -0.610 38.267 39.000 -0.205 0.000 1.001 28 F HN -0.132 nan 8.300 nan 0.000 0.479 29 A N 0.454 123.102 122.820 -0.287 0.000 1.865 29 A HA -0.128 4.160 4.320 -0.053 0.000 0.217 29 A C 2.454 179.899 177.584 -0.232 0.000 1.191 29 A CA 1.944 53.820 52.037 -0.268 0.000 0.623 29 A CB -1.843 17.094 19.000 -0.104 0.000 0.826 29 A HN 0.518 nan 8.150 nan 0.000 0.444 30 G N -1.174 107.401 108.800 -0.375 0.000 2.402 30 G HA2 -0.075 3.853 3.960 -0.053 0.000 0.216 30 G HA3 -0.075 3.853 3.960 -0.053 0.000 0.216 30 G C 1.171 175.996 174.900 -0.125 0.000 1.162 30 G CA 0.830 45.792 45.100 -0.231 0.000 0.777 30 G HN 0.546 nan 8.290 nan 0.000 0.539 34 A N 0.375 123.234 122.820 0.065 0.000 1.968 34 A HA -0.064 4.225 4.320 -0.053 0.000 0.217 34 A C 1.879 179.564 177.584 0.170 0.000 1.169 34 A CA 1.623 53.748 52.037 0.146 0.000 0.638 34 A CB -0.395 18.691 19.000 0.142 0.000 0.812 34 A HN 0.323 nan 8.150 nan 0.000 0.446 35 E N -0.975 119.206 120.200 -0.032 0.000 2.204 35 E HA -0.180 4.138 4.350 -0.053 0.000 0.195 35 E C 0.582 177.445 176.600 0.438 0.000 0.990 35 E CA 0.824 57.270 56.400 0.076 0.000 0.821 35 E CB -0.134 29.455 29.700 -0.185 0.000 0.750 35 E HN 0.913 nan 8.360 nan 0.000 0.477 36 W N -0.151 121.202 121.300 0.089 0.000 2.966 36 W HA 0.387 5.016 4.660 -0.053 0.000 0.406 36 W C 1.147 177.505 176.519 -0.269 0.000 1.027 36 W CA 0.199 57.518 57.345 -0.043 0.000 1.930 36 W CB 0.300 29.668 29.460 -0.153 0.000 1.144 36 W HN 0.169 nan 8.180 nan 0.000 0.626 37 G N -0.206 108.444 108.800 -0.249 0.000 2.201 37 G HA2 -0.039 3.889 3.960 -0.053 0.000 0.212 37 G HA3 -0.039 3.889 3.960 -0.053 0.000 0.212 37 G C 0.559 175.175 174.900 -0.474 0.000 0.994 37 G CA -0.290 44.175 45.100 -1.059 0.000 0.644 37 G HN 0.383 nan 8.290 nan 0.000 0.508 38 A N 0.263 123.022 122.820 -0.102 0.000 2.366 38 A HA 0.585 4.873 4.320 -0.053 0.000 0.249 38 A C 0.519 178.151 177.584 0.081 0.000 1.084 38 A CA 0.634 52.678 52.037 0.011 0.000 0.794 38 A CB 0.364 19.449 19.000 0.141 0.000 1.034 38 A HN 0.588 nan 8.150 nan 0.000 0.491 39 E N 1.170 121.414 120.200 0.073 0.000 2.052 39 E HA 0.434 4.752 4.350 -0.053 0.000 0.283 39 E C -1.401 175.311 176.600 0.187 0.000 1.071 39 E CA -0.251 56.246 56.400 0.161 0.000 0.851 39 E CB 0.428 30.142 29.700 0.023 0.000 1.066 39 E HN 0.336 nan 8.360 nan 0.000 0.396 40 V N 6.890 127.011 119.914 0.345 0.000 2.409 40 V HA 0.365 4.453 4.120 -0.053 0.000 0.291 40 V C 0.074 176.384 176.094 0.359 0.000 1.020 40 V CA -0.686 61.794 62.300 0.300 0.000 0.848 40 V CB 1.454 33.466 31.823 0.314 0.000 0.990 40 V HN 0.645 nan 8.190 nan 0.000 0.430 41 I N 4.440 125.140 120.570 0.217 0.000 2.312 41 I HA 0.287 4.425 4.170 -0.053 0.000 0.290 41 I C -0.736 175.346 176.117 -0.059 0.000 1.008 41 I CA -0.298 61.090 61.300 0.147 0.000 1.226 41 I CB 1.177 39.224 38.000 0.077 0.000 1.371 41 I HN 0.709 nan 8.210 nan 0.000 0.468 42 W N 9.545 130.633 121.300 -0.353 0.000 2.387 42 W HA 0.461 5.090 4.660 -0.051 0.000 0.310 42 W C -0.833 175.430 176.519 -0.427 0.000 1.181 42 W CA -1.274 55.575 57.345 -0.827 0.000 1.333 42 W CB 0.295 29.546 29.460 -0.348 0.000 1.286 42 W HN 0.258 nan 8.180 nan 0.000 0.455 43 I N 6.759 127.195 120.570 -0.223 0.000 2.371 43 I HA 0.146 4.284 4.170 -0.053 0.000 0.290 43 I C 0.337 176.385 176.117 -0.114 0.000 1.028 43 I CA -0.246 60.983 61.300 -0.117 0.000 1.345 43 I CB 0.819 38.825 38.000 0.011 0.000 1.407 43 I HN 0.322 nan 8.210 nan 0.000 0.501 44 E N 5.366 125.449 120.200 -0.195 0.000 2.227 44 E HA 0.336 4.654 4.350 -0.053 0.000 0.268 44 E C -0.778 175.836 176.600 0.023 0.000 0.907 44 E CA -0.982 55.354 56.400 -0.107 0.000 0.786 44 E CB 1.567 31.112 29.700 -0.259 0.000 1.191 44 E HN 0.481 nan 8.360 nan 0.000 0.411 45 N N 0.613 119.360 118.700 0.078 0.000 2.381 45 N HA -0.048 4.660 4.740 -0.053 0.000 0.241 45 N C 0.916 176.514 175.510 0.147 0.000 1.279 45 N CA 0.065 53.177 53.050 0.102 0.000 0.896 45 N CB 0.978 39.547 38.487 0.136 0.000 1.118 45 N HN 0.191 nan 8.380 nan 0.000 0.438 46 V N 1.075 121.033 119.914 0.074 0.000 2.346 46 V HA -0.156 3.932 4.120 -0.053 0.000 0.244 46 V C 2.196 178.319 176.094 0.048 0.000 1.037 46 V CA 2.118 64.428 62.300 0.016 0.000 1.029 46 V CB -0.839 30.956 31.823 -0.047 0.000 0.663 46 V HN 0.805 nan 8.190 nan 0.000 0.454 47 A N -1.776 121.067 122.820 0.038 0.000 1.929 47 A HA -0.072 4.216 4.320 -0.053 0.000 0.216 47 A C 0.778 178.222 177.584 -0.232 0.000 1.176 47 A CA 0.844 52.834 52.037 -0.078 0.000 0.628 47 A CB -0.259 18.742 19.000 0.001 0.000 0.816 47 A HN 0.601 nan 8.150 nan 0.000 0.444 48 W N -1.722 119.615 121.300 0.062 0.000 2.839 48 W HA 0.632 5.262 4.660 -0.050 0.000 0.334 48 W C 0.087 176.553 176.519 -0.088 0.000 1.064 48 W CA -0.498 56.852 57.345 0.008 0.000 1.236 48 W CB 1.432 30.892 29.460 0.000 0.000 1.405 48 W HN 0.284 nan 8.180 nan 0.000 0.478 49 A N 1.982 124.769 122.820 -0.056 0.000 2.346 49 A HA 0.193 4.481 4.320 -0.053 0.000 0.252 49 A C 0.228 177.782 177.584 -0.050 0.000 1.089 49 A CA -0.234 51.540 52.037 -0.439 0.000 0.797 49 A CB 0.141 18.721 19.000 -0.700 0.000 1.047 49 A HN 0.597 nan 8.150 nan 0.000 0.494 50 D N 0.460 120.856 120.400 -0.008 0.000 2.586 50 D HA -0.041 4.568 4.640 -0.053 0.000 0.234 50 D C 1.659 178.053 176.300 0.156 0.000 1.132 50 D CA 1.129 55.247 54.000 0.196 0.000 0.860 50 D CB 0.629 41.740 40.800 0.519 0.000 1.159 50 D HN 0.576 nan 8.370 nan 0.000 0.490 51 T N 1.848 116.471 114.554 0.114 0.000 3.051 51 T HA -0.171 4.147 4.350 -0.053 0.000 0.269 51 T C 2.066 176.814 174.700 0.080 0.000 1.127 51 T CA 0.093 62.237 62.100 0.072 0.000 1.107 51 T CB -0.071 68.805 68.868 0.013 0.000 0.898 51 T HN 0.420 nan 8.240 nan 0.000 0.517 52 I N 1.725 122.361 120.570 0.110 0.000 2.335 52 I HA -0.101 4.037 4.170 -0.053 0.000 0.251 52 I C 2.464 178.659 176.117 0.131 0.000 1.129 52 I CA 1.052 62.416 61.300 0.107 0.000 1.402 52 I CB -0.261 37.798 38.000 0.099 0.000 1.069 52 I HN 0.138 nan 8.210 nan 0.000 0.424 53 R N -0.390 120.204 120.500 0.157 0.000 2.241 53 R HA -0.095 4.214 4.340 -0.053 0.000 0.224 53 R C 2.168 178.537 176.300 0.115 0.000 1.101 53 R CA 1.435 57.624 56.100 0.149 0.000 0.995 53 R CB -0.544 29.844 30.300 0.147 0.000 0.870 53 R HN 0.509 nan 8.270 nan 0.000 0.463 54 V N -1.260 118.715 119.914 0.102 0.000 2.970 54 V HA -0.052 4.036 4.120 -0.053 0.000 0.260 54 V C 0.645 176.790 176.094 0.086 0.000 1.100 54 V CA 0.696 63.048 62.300 0.088 0.000 1.122 54 V CB -0.258 31.610 31.823 0.075 0.000 0.721 54 V HN 0.055 nan 8.190 nan 0.000 0.483 55 Q N 1.933 121.792 119.800 0.098 0.000 2.311 55 Q HA 0.224 4.533 4.340 -0.053 0.000 0.272 55 Q C -1.304 174.762 176.000 0.111 0.000 1.012 55 Q CA -1.525 54.345 55.803 0.111 0.000 0.891 55 Q CB 0.972 29.802 28.738 0.154 0.000 1.201 55 Q HN 0.378 nan 8.270 nan 0.000 0.391 56 P HA -0.089 nan 4.420 nan 0.000 0.221 56 P C 0.128 177.478 177.300 0.082 0.000 1.150 56 P CA 1.197 64.345 63.100 0.081 0.000 0.800 56 P CB 0.782 32.522 31.700 0.067 0.000 0.787 57 N N -2.462 116.305 118.700 0.111 0.000 2.354 57 N HA -0.031 4.677 4.740 -0.053 0.000 0.253 57 N C 1.624 177.223 175.510 0.149 0.000 1.096 57 N CA -0.085 53.028 53.050 0.105 0.000 0.820 57 N CB -0.622 37.917 38.487 0.087 0.000 1.610 57 N HN -0.079 nan 8.380 nan 0.000 0.501 58 Y N 3.971 124.310 120.300 0.066 0.000 2.102 58 Y HA -0.116 4.411 4.550 -0.039 0.000 0.280 58 Y C -0.954 174.994 175.900 0.081 0.000 1.178 58 Y CA 2.023 60.168 58.100 0.076 0.000 1.146 58 Y CB -1.271 37.223 38.460 0.058 0.000 0.968 58 Y HN 0.080 nan 8.280 nan 0.000 0.504 59 P HA -0.176 nan 4.420 nan 0.000 0.219 59 P C 1.386 178.630 177.300 -0.093 0.000 1.146 59 P CA 1.749 64.766 63.100 -0.139 0.000 0.808 59 P CB -0.112 31.606 31.700 0.030 0.000 0.779 60 Q N -1.002 118.811 119.800 0.022 0.000 2.170 60 Q HA -0.143 4.166 4.340 -0.053 0.000 0.203 60 Q C 2.062 178.201 176.000 0.233 0.000 0.976 60 Q CA 1.102 56.997 55.803 0.153 0.000 0.858 60 Q CB -1.003 27.841 28.738 0.176 0.000 0.907 60 Q HN 0.303 nan 8.270 nan 0.000 0.433 61 L N 0.548 121.833 121.223 0.105 0.000 2.049 61 L HA -0.051 4.257 4.340 -0.053 0.000 0.203 61 L C 2.151 178.858 176.870 -0.272 0.000 1.074 61 L CA 2.142 56.969 54.840 -0.022 0.000 0.749 61 L CB -0.705 41.367 42.059 0.022 0.000 0.907 61 L HN 0.159 nan 8.230 nan 0.000 0.439 62 S N -1.389 114.012 115.700 -0.498 0.000 2.561 62 S HA 0.057 4.495 4.470 -0.053 0.000 0.225 62 S C 1.498 175.868 174.600 -0.383 0.000 0.977 62 S CA 0.053 57.965 58.200 -0.479 0.000 0.926 62 S CB -0.266 62.484 63.200 -0.750 0.000 0.769 62 S HN 0.455 nan 8.310 nan 0.000 0.533 63 R N 1.373 121.667 120.500 -0.344 0.000 2.572 63 R HA 0.249 4.557 4.340 -0.053 0.000 0.370 63 R C 0.192 176.359 176.300 -0.222 0.000 1.005 63 R CA -0.171 55.709 56.100 -0.366 0.000 1.146 63 R CB 0.187 30.200 30.300 -0.479 0.000 1.390 63 R HN 0.682 nan 8.270 nan 0.000 0.553 64 R N 0.648 121.001 120.500 -0.245 0.000 2.774 64 R HA 0.127 4.435 4.340 -0.053 0.000 0.269 64 R C -0.260 175.838 176.300 -0.337 0.000 1.068 64 R CA -0.239 55.677 56.100 -0.307 0.000 1.180 64 R CB 0.211 30.227 30.300 -0.474 0.000 1.077 64 R HN -0.150 nan 8.270 nan 0.000 0.513 65 N N -1.156 117.222 118.700 -0.538 0.000 2.753 65 N HA -0.159 4.550 4.740 -0.053 0.000 0.251 65 N C -1.156 174.203 175.510 -0.252 0.000 1.097 65 N CA 1.270 53.950 53.050 -0.617 0.000 0.786 65 N CB -1.082 37.322 38.487 -0.139 0.000 1.137 65 N HN 0.527 nan 8.380 nan 0.000 0.566 66 L N -0.069 121.008 121.223 -0.244 0.000 2.334 66 L HA 0.444 4.753 4.340 -0.053 0.000 0.272 66 L C 0.283 177.096 176.870 -0.096 0.000 1.020 66 L CA -0.787 54.051 54.840 -0.003 0.000 0.812 66 L CB 1.234 43.397 42.059 0.172 0.000 1.264 66 L HN 0.106 nan 8.230 nan 0.000 0.439 67 H N 0.472 119.694 119.070 0.253 0.000 2.458 67 H HA 0.602 5.126 4.556 -0.053 0.000 0.330 67 H C -0.323 175.110 175.328 0.174 0.000 1.111 67 H CA -0.468 55.703 56.048 0.204 0.000 1.245 67 H CB 1.670 31.546 29.762 0.190 0.000 1.456 67 H HN 0.657 nan 8.280 nan 0.000 0.488 68 A N 3.207 126.139 122.820 0.187 0.000 2.271 68 A HA 0.508 4.796 4.320 -0.053 0.000 0.317 68 A C -1.178 176.370 177.584 -0.060 0.000 1.245 68 A CA -0.562 51.469 52.037 -0.010 0.000 0.857 68 A CB 0.283 19.193 19.000 -0.150 0.000 1.175 68 A HN 0.525 nan 8.150 nan 0.000 0.512 69 L N 2.654 123.808 121.223 -0.114 0.000 2.341 69 L HA 0.736 5.044 4.340 -0.053 0.000 0.278 69 L C -0.109 176.670 176.870 -0.151 0.000 1.005 69 L CA 0.049 54.826 54.840 -0.104 0.000 0.818 69 L CB 2.084 44.108 42.059 -0.059 0.000 1.259 69 L HN 0.495 nan 8.230 nan 0.000 0.418 70 S N 5.497 121.108 115.700 -0.149 0.000 2.566 70 S HA 0.805 5.243 4.470 -0.053 0.000 0.324 70 S C -1.245 173.280 174.600 -0.125 0.000 1.081 70 S CA -0.446 57.670 58.200 -0.140 0.000 1.105 70 S CB 0.243 63.292 63.200 -0.251 0.000 0.981 70 S HN 0.657 nan 8.310 nan 0.000 0.464 71 L N 5.038 126.204 121.223 -0.094 0.000 2.513 71 L HA 0.549 4.857 4.340 -0.053 0.000 0.261 71 L C -1.029 175.784 176.870 -0.094 0.000 0.945 71 L CA -0.388 54.391 54.840 -0.102 0.000 0.848 71 L CB 2.067 44.064 42.059 -0.103 0.000 1.334 71 L HN 0.614 nan 8.230 nan 0.000 0.407 72 N N 4.580 123.230 118.700 -0.085 0.000 2.448 72 N HA 0.163 4.871 4.740 -0.053 0.000 0.250 72 N C 0.969 176.389 175.510 -0.150 0.000 1.136 72 N CA -0.118 52.890 53.050 -0.071 0.000 0.953 72 N CB 0.342 38.816 38.487 -0.023 0.000 1.251 72 N HN 0.734 nan 8.380 nan 0.000 0.502 73 I N -0.627 119.741 120.570 -0.337 0.000 3.444 73 I HA 0.092 4.231 4.170 -0.053 0.000 0.287 73 I C 0.000 175.701 176.117 -0.694 0.000 1.302 73 I CA 0.595 61.530 61.300 -0.608 0.000 1.368 73 I CB -0.247 37.028 38.000 -1.208 0.000 1.048 73 I HN 0.101 nan 8.210 nan 0.000 0.487 74 F N 1.423 121.235 119.950 -0.230 0.000 2.731 74 F HA 0.360 4.855 4.527 -0.054 0.000 0.298 74 F C 0.922 176.658 175.800 -0.106 0.000 1.106 74 F CA -0.114 57.769 58.000 -0.195 0.000 1.329 74 F CB 0.242 39.104 39.000 -0.230 0.000 1.100 74 F HN -0.051 nan 8.300 nan 0.000 0.592 75 K N 0.894 121.325 120.400 0.052 0.000 2.358 75 K HA 0.318 4.606 4.320 -0.053 0.000 0.260 75 K C -0.132 176.477 176.600 0.014 0.000 0.956 75 K CA -0.364 55.946 56.287 0.037 0.000 0.834 75 K CB 0.502 33.020 32.500 0.031 0.000 1.102 75 K HN -0.068 nan 8.250 nan 0.000 0.431 76 D N 2.311 122.725 120.400 0.023 0.000 3.574 76 D HA -0.288 4.320 4.640 -0.053 0.000 0.153 76 D C 0.718 177.032 176.300 0.023 0.000 0.965 76 D CA 1.798 55.812 54.000 0.023 0.000 1.047 76 D CB -0.402 40.407 40.800 0.016 0.000 0.492 76 D HN 0.731 nan 8.370 nan 0.000 0.492 77 E N 0.519 120.732 120.200 0.022 0.000 2.204 77 E HA 0.018 4.336 4.350 -0.053 0.000 0.195 77 E C 2.065 178.662 176.600 -0.005 0.000 0.990 77 E CA 1.429 57.849 56.400 0.033 0.000 0.821 77 E CB -0.538 29.183 29.700 0.034 0.000 0.750 77 E HN 0.514 nan 8.360 nan 0.000 0.477 78 G N 0.641 109.420 108.800 -0.035 0.000 2.418 78 G HA2 -0.327 3.601 3.960 -0.053 0.000 0.217 78 G HA3 -0.327 3.601 3.960 -0.053 0.000 0.217 78 G C 1.562 176.434 174.900 -0.048 0.000 1.158 78 G CA 0.750 45.809 45.100 -0.069 0.000 0.771 78 G HN 0.173 nan 8.290 nan 0.000 0.545 79 R N 0.537 121.019 120.500 -0.031 0.000 2.075 79 R HA -0.037 4.271 4.340 -0.053 0.000 0.232 79 R C 2.381 178.696 176.300 0.025 0.000 1.126 79 R CA 1.662 57.754 56.100 -0.013 0.000 0.963 79 R CB -0.352 29.946 30.300 -0.004 0.000 0.858 79 R HN 0.515 nan 8.270 nan 0.000 0.435 80 E N -0.100 120.121 120.200 0.034 0.000 2.085 80 E HA -0.213 4.106 4.350 -0.053 0.000 0.194 80 E C 1.730 178.381 176.600 0.085 0.000 0.994 80 E CA 1.369 57.806 56.400 0.062 0.000 0.801 80 E CB -0.117 29.648 29.700 0.110 0.000 0.743 80 E HN 0.479 nan 8.360 nan 0.000 0.453 81 A N 0.543 123.415 122.820 0.086 0.000 1.898 81 A HA -0.147 4.141 4.320 -0.053 0.000 0.216 81 A C 1.993 179.578 177.584 0.001 0.000 1.181 81 A CA 1.215 53.283 52.037 0.050 0.000 0.620 81 A CB -0.868 17.973 19.000 -0.264 0.000 0.819 81 A HN 0.518 nan 8.150 nan 0.000 0.442 82 F N 0.834 120.683 119.950 -0.168 0.000 2.069 82 F HA -0.166 4.329 4.527 -0.053 0.000 0.298 82 F C 1.859 177.504 175.800 -0.258 0.000 1.113 82 F CA 1.883 59.747 58.000 -0.227 0.000 1.214 82 F CB -0.411 38.416 39.000 -0.289 0.000 0.978 82 F HN 0.134 nan 8.300 nan 0.000 0.474 83 L N -0.008 120.962 121.223 -0.421 0.000 2.141 83 L HA -0.190 4.118 4.340 -0.053 0.000 0.209 83 L C 2.434 179.012 176.870 -0.487 0.000 1.094 83 L CA 1.414 55.832 54.840 -0.703 0.000 0.763 83 L CB -0.724 40.776 42.059 -0.931 0.000 0.908 83 L HN 0.113 nan 8.230 nan 0.000 0.437 84 K N 0.650 120.919 120.400 -0.218 0.000 2.026 84 K HA -0.144 4.144 4.320 -0.053 0.000 0.208 84 K C 0.971 177.504 176.600 -0.111 0.000 1.048 84 K CA 0.914 57.166 56.287 -0.058 0.000 0.929 84 K CB -0.513 32.029 32.500 0.070 0.000 0.713 84 K HN -0.026 nan 8.250 nan 0.000 0.439 88 T N -0.864 113.657 114.554 -0.055 0.000 3.182 88 T HA 0.236 4.554 4.350 -0.053 0.000 0.277 88 T C 0.353 175.022 174.700 -0.051 0.000 1.013 88 T CA -0.195 61.877 62.100 -0.045 0.000 0.900 88 T CB 0.509 69.351 68.868 -0.043 0.000 1.098 88 T HN -0.179 nan 8.240 nan 0.000 0.543 89 T N 2.445 116.960 114.554 -0.065 0.000 2.845 89 T HA 0.276 4.594 4.350 -0.053 0.000 0.288 89 T C 0.414 175.097 174.700 -0.029 0.000 0.980 89 T CA -0.579 61.487 62.100 -0.057 0.000 1.071 89 T CB 1.532 70.347 68.868 -0.089 0.000 0.941 89 T HN 0.127 nan 8.240 nan 0.000 0.487 90 D N 1.823 122.206 120.400 -0.028 0.000 2.149 90 D HA 0.119 4.727 4.640 -0.053 0.000 0.206 90 D C 0.507 176.803 176.300 -0.007 0.000 0.967 90 D CA 1.044 55.035 54.000 -0.014 0.000 0.848 90 D CB 0.557 41.343 40.800 -0.024 0.000 0.998 90 D HN 0.430 nan 8.370 nan 0.000 0.474 91 I N 0.413 120.954 120.570 -0.049 0.000 2.499 91 I HA 0.223 4.361 4.170 -0.053 0.000 0.288 91 I C -1.289 174.829 176.117 0.002 0.000 1.048 91 I CA -0.945 60.313 61.300 -0.068 0.000 1.062 91 I CB 2.557 40.405 38.000 -0.253 0.000 1.238 91 I HN -0.240 nan 8.210 nan 0.000 0.426 92 F N 8.009 127.886 119.950 -0.121 0.000 2.449 92 F HA 0.662 5.158 4.527 -0.051 0.000 0.342 92 F C -0.985 174.744 175.800 -0.118 0.000 1.127 92 F CA -0.844 57.098 58.000 -0.097 0.000 0.975 92 F CB 0.995 39.942 39.000 -0.088 0.000 1.146 92 F HN 0.190 nan 8.300 nan 0.000 0.444 93 I N 5.545 125.726 120.570 -0.647 0.000 2.378 93 I HA 0.384 4.523 4.170 -0.053 0.000 0.291 93 I C -1.243 174.352 176.117 -0.870 0.000 0.992 93 I CA -0.592 60.348 61.300 -0.600 0.000 1.154 93 I CB 1.812 39.677 38.000 -0.224 0.000 1.315 93 I HN 0.626 nan 8.210 nan 0.000 0.448 94 E N 5.804 125.536 120.200 -0.781 0.000 2.292 94 E HA 0.798 5.116 4.350 -0.053 0.000 0.272 94 E C -1.497 174.990 176.600 -0.188 0.000 0.881 94 E CA -0.937 55.154 56.400 -0.515 0.000 0.754 94 E CB 1.967 31.165 29.700 -0.837 0.000 1.201 94 E HN 0.554 nan 8.360 nan 0.000 0.425 95 A N 2.363 125.173 122.820 -0.017 0.000 2.273 95 A HA 0.761 5.049 4.320 -0.053 0.000 0.315 95 A C -0.351 177.309 177.584 0.127 0.000 1.256 95 A CA -0.043 52.015 52.037 0.035 0.000 0.851 95 A CB 0.410 19.413 19.000 0.006 0.000 1.172 95 A HN 1.013 nan 8.150 nan 0.000 0.508 96 S N 1.765 117.552 115.700 0.145 0.000 2.752 96 S HA 0.524 4.962 4.470 -0.053 0.000 0.284 96 S C -0.869 173.805 174.600 0.123 0.000 1.189 96 S CA -1.011 57.294 58.200 0.174 0.000 0.835 96 S CB 0.734 64.129 63.200 0.326 0.000 1.192 96 S HN 0.495 nan 8.310 nan 0.000 0.506 97 K N 1.999 122.461 120.400 0.104 0.000 2.110 97 K HA 0.451 4.739 4.320 -0.053 0.000 0.260 97 K C 1.079 177.741 176.600 0.104 0.000 1.126 97 K CA 0.498 56.840 56.287 0.091 0.000 1.005 97 K CB -0.552 31.982 32.500 0.058 0.000 1.336 97 K HN 1.035 nan 8.250 nan 0.000 0.369 98 G N 4.265 113.138 108.800 0.122 0.000 2.566 98 G HA2 -0.268 3.661 3.960 -0.053 0.000 0.280 98 G HA3 -0.268 3.661 3.960 -0.053 0.000 0.280 98 G C -2.135 172.819 174.900 0.090 0.000 1.225 98 G CA -0.575 44.592 45.100 0.112 0.000 0.966 98 G HN 0.486 nan 8.290 nan 0.000 0.560 99 P HA 0.413 nan 4.420 nan 0.000 0.220 99 P C 0.826 178.182 177.300 0.094 0.000 1.778 99 P CA 0.982 64.108 63.100 0.043 0.000 0.912 99 P CB 0.160 31.882 31.700 0.035 0.000 1.861 100 A N -0.289 122.616 122.820 0.142 0.000 1.969 100 A HA -0.128 4.160 4.320 -0.053 0.000 0.218 100 A C 1.701 179.350 177.584 0.110 0.000 1.169 100 A CA 0.962 53.054 52.037 0.092 0.000 0.635 100 A CB -1.294 17.747 19.000 0.069 0.000 0.810 100 A HN 0.131 nan 8.150 nan 0.000 0.445 101 F N 0.338 120.361 119.950 0.122 0.000 2.102 101 F HA -0.120 4.374 4.527 -0.054 0.000 0.298 101 F C 2.794 178.705 175.800 0.185 0.000 1.105 101 F CA 1.085 59.248 58.000 0.272 0.000 1.239 101 F CB -0.630 38.600 39.000 0.385 0.000 0.991 101 F HN 0.261 nan 8.300 nan 0.000 0.474 102 A N -0.208 122.782 122.820 0.282 0.000 1.902 102 A HA -0.232 4.057 4.320 -0.053 0.000 0.217 102 A C 2.311 179.952 177.584 0.095 0.000 1.181 102 A CA 1.811 53.945 52.037 0.161 0.000 0.623 102 A CB -0.849 18.210 19.000 0.098 0.000 0.818 102 A HN 0.340 nan 8.150 nan 0.000 0.443 103 R N -0.297 120.236 120.500 0.057 0.000 2.105 103 R HA -0.091 4.217 4.340 -0.053 0.000 0.239 103 R C 1.650 177.928 176.300 -0.036 0.000 1.135 103 R CA 1.560 57.662 56.100 0.003 0.000 0.967 103 R CB -0.162 30.126 30.300 -0.020 0.000 0.861 103 R HN 0.482 nan 8.270 nan 0.000 0.442 104 R N -1.154 119.296 120.500 -0.082 0.000 2.356 104 R HA 0.137 4.445 4.340 -0.053 0.000 0.234 104 R C 0.743 177.063 176.300 0.033 0.000 0.929 104 R CA 0.499 56.509 56.100 -0.150 0.000 1.084 104 R CB 0.823 30.772 30.300 -0.584 0.000 1.105 104 R HN 0.538 nan 8.270 nan 0.000 0.515 105 G N 1.127 109.977 108.800 0.083 0.000 2.213 105 G HA2 -0.240 3.688 3.960 -0.053 0.000 0.226 105 G HA3 -0.240 3.688 3.960 -0.053 0.000 0.226 105 G C 0.254 175.249 174.900 0.159 0.000 0.992 105 G CA -0.496 44.671 45.100 0.112 0.000 0.632 105 G HN 0.261 nan 8.290 nan 0.000 0.511 106 I N 3.663 124.374 120.570 0.235 0.000 2.257 106 I HA 0.276 4.414 4.170 -0.053 0.000 0.290 106 I C 1.296 177.586 176.117 0.289 0.000 1.137 106 I CA 0.083 61.548 61.300 0.275 0.000 1.255 106 I CB 0.226 38.441 38.000 0.358 0.000 1.485 106 I HN 0.297 nan 8.210 nan 0.000 0.534 107 T N -1.059 113.602 114.554 0.179 0.000 2.788 107 T HA 0.116 4.435 4.350 -0.053 0.000 0.287 107 T C 0.964 175.692 174.700 0.046 0.000 1.007 107 T CA -0.601 61.574 62.100 0.125 0.000 1.005 107 T CB 1.366 70.290 68.868 0.093 0.000 1.012 107 T HN 0.316 nan 8.240 nan 0.000 0.530 108 D N 0.488 120.849 120.400 -0.066 0.000 2.178 108 D HA -0.069 4.539 4.640 -0.053 0.000 0.201 108 D C 1.965 178.025 176.300 -0.400 0.000 0.980 108 D CA 1.165 54.901 54.000 -0.440 0.000 0.842 108 D CB -0.207 40.197 40.800 -0.659 0.000 0.948 108 D HN 0.674 nan 8.370 nan 0.000 0.472 109 E N 0.258 120.448 120.200 -0.016 0.000 2.058 109 E HA -0.111 4.207 4.350 -0.053 0.000 0.194 109 E C 2.320 179.018 176.600 0.162 0.000 0.997 109 E CA 0.373 56.887 56.400 0.190 0.000 0.801 109 E CB -0.397 29.409 29.700 0.177 0.000 0.746 109 E HN 0.080 nan 8.360 nan 0.000 0.450 110 V N 0.708 120.690 119.914 0.113 0.000 2.343 110 V HA -0.247 3.841 4.120 -0.053 0.000 0.247 110 V C 2.252 178.449 176.094 0.173 0.000 1.051 110 V CA 1.479 63.871 62.300 0.154 0.000 1.036 110 V CB -0.466 31.444 31.823 0.145 0.000 0.654 110 V HN 0.245 nan 8.190 nan 0.000 0.451 111 L N -1.457 119.788 121.223 0.036 0.000 2.012 111 L HA -0.215 4.093 4.340 -0.053 0.000 0.210 111 L C 2.513 179.427 176.870 0.073 0.000 1.073 111 L CA 1.853 56.664 54.840 -0.048 0.000 0.748 111 L CB -0.558 41.363 42.059 -0.230 0.000 0.891 111 L HN 0.427 nan 8.230 nan 0.000 0.431 112 W N 0.309 121.665 121.300 0.094 0.000 2.519 112 W HA -0.072 4.556 4.660 -0.053 0.000 0.266 112 W C 2.518 179.062 176.519 0.042 0.000 1.253 112 W CA 0.436 57.817 57.345 0.061 0.000 1.274 112 W CB -0.716 28.777 29.460 0.055 0.000 1.114 112 W HN 0.366 nan 8.180 nan 0.000 0.596 113 Q N -0.958 118.991 119.800 0.248 0.000 2.135 113 Q HA -0.193 4.115 4.340 -0.053 0.000 0.204 113 Q C 1.906 177.888 176.000 -0.031 0.000 0.981 113 Q CA 1.423 57.277 55.803 0.086 0.000 0.856 113 Q CB -0.332 28.433 28.738 0.045 0.000 0.902 113 Q HN 0.416 nan 8.270 nan 0.000 0.425 114 H N -1.274 117.824 119.070 0.047 0.000 2.465 114 H HA 0.111 4.635 4.556 -0.053 0.000 0.289 114 H C 0.364 175.695 175.328 0.006 0.000 1.022 114 H CA 0.604 56.652 56.048 -0.001 0.000 1.340 114 H CB 0.581 30.308 29.762 -0.059 0.000 1.437 114 H HN 0.074 nan 8.280 nan 0.000 0.539 115 N N 0.187 118.986 118.700 0.166 0.000 2.664 115 N HA 0.063 4.771 4.740 -0.053 0.000 0.268 115 N C -2.355 173.300 175.510 0.243 0.000 1.222 115 N CA -1.607 51.526 53.050 0.137 0.000 0.805 115 N CB 1.503 40.042 38.487 0.086 0.000 1.399 115 N HN -0.122 nan 8.380 nan 0.000 0.547 116 P HA -0.041 nan 4.420 nan 0.000 0.230 116 P C 0.329 177.613 177.300 -0.027 0.000 1.158 116 P CA 0.888 64.030 63.100 0.070 0.000 0.769 116 P CB 0.458 32.145 31.700 -0.021 0.000 0.807 117 K N -0.833 119.600 120.400 0.055 0.000 2.393 117 K HA 0.087 4.375 4.320 -0.053 0.000 0.193 117 K C 0.805 177.482 176.600 0.128 0.000 1.026 117 K CA -0.450 55.859 56.287 0.036 0.000 1.064 117 K CB -0.157 32.354 32.500 0.017 0.000 0.833 117 K HN 0.119 nan 8.250 nan 0.000 0.521 118 L N 2.101 123.480 121.223 0.260 0.000 2.499 118 L HA -0.025 4.283 4.340 -0.053 0.000 0.273 118 L C -0.355 176.716 176.870 0.334 0.000 1.195 118 L CA 0.350 55.346 54.840 0.260 0.000 0.882 118 L CB 0.683 42.877 42.059 0.225 0.000 1.133 118 L HN -0.231 nan 8.230 nan 0.000 0.483 119 V N 7.440 127.469 119.914 0.192 0.000 2.385 119 V HA 0.306 4.394 4.120 -0.053 0.000 0.269 119 V C 0.282 176.440 176.094 0.107 0.000 1.043 119 V CA -0.218 62.184 62.300 0.169 0.000 0.906 119 V CB 0.827 32.713 31.823 0.105 0.000 0.995 119 V HN 0.555 nan 8.190 nan 0.000 0.467 120 I N 4.570 125.189 120.570 0.082 0.000 2.362 120 I HA 0.676 4.814 4.170 -0.053 0.000 0.289 120 I C 0.301 176.297 176.117 -0.201 0.000 0.994 120 I CA -0.394 60.846 61.300 -0.100 0.000 1.158 120 I CB 1.704 39.578 38.000 -0.209 0.000 1.315 120 I HN 0.611 nan 8.210 nan 0.000 0.451 121 A N 6.077 128.714 122.820 -0.305 0.000 2.273 121 A HA 0.538 4.826 4.320 -0.053 0.000 0.315 121 A C -0.735 176.627 177.584 -0.370 0.000 1.256 121 A CA -0.537 51.358 52.037 -0.236 0.000 0.851 121 A CB 0.173 19.101 19.000 -0.120 0.000 1.172 121 A HN 0.671 nan 8.150 nan 0.000 0.508 122 H N 3.058 122.073 119.070 -0.091 0.000 2.640 122 H HA 0.306 4.830 4.556 -0.054 0.000 0.297 122 H C -0.925 174.371 175.328 -0.055 0.000 1.073 122 H CA -0.060 55.929 56.048 -0.097 0.000 1.305 122 H CB 1.294 31.034 29.762 -0.036 0.000 1.404 122 H HN 0.521 nan 8.280 nan 0.000 0.459 123 L N 3.539 124.782 121.223 0.032 0.000 2.272 123 L HA 0.256 4.564 4.340 -0.053 0.000 0.289 123 L C 0.035 176.925 176.870 0.034 0.000 1.032 123 L CA -0.297 54.553 54.840 0.016 0.000 0.810 123 L CB 0.886 42.928 42.059 -0.027 0.000 1.205 123 L HN 0.631 nan 8.230 nan 0.000 0.422 124 S N 1.208 116.928 115.700 0.033 0.000 2.651 124 S HA 0.505 4.943 4.470 -0.053 0.000 0.279 124 S C 0.609 175.210 174.600 0.002 0.000 1.148 124 S CA -0.176 58.051 58.200 0.045 0.000 0.837 124 S CB 1.476 64.733 63.200 0.094 0.000 1.138 124 S HN 0.589 nan 8.310 nan 0.000 0.478 125 G N -0.002 108.796 108.800 -0.003 0.000 2.402 125 G HA2 0.068 3.996 3.960 -0.053 0.000 0.216 125 G HA3 0.068 3.996 3.960 -0.053 0.000 0.216 125 G C 0.437 175.092 174.900 -0.407 0.000 1.162 125 G CA 0.627 45.589 45.100 -0.230 0.000 0.777 125 G HN 0.626 nan 8.290 nan 0.000 0.539 126 F N 0.115 120.149 119.950 0.139 0.000 2.798 126 F HA 0.473 4.968 4.527 -0.052 0.000 0.328 126 F C 1.134 177.050 175.800 0.194 0.000 1.098 126 F CA 0.151 58.285 58.000 0.223 0.000 1.172 126 F CB 1.174 40.194 39.000 0.034 0.000 1.072 126 F HN 0.429 nan 8.300 nan 0.000 0.555 127 G N 0.465 109.394 108.800 0.215 0.000 2.555 127 G HA2 -0.127 3.801 3.960 -0.053 0.000 0.686 127 G HA3 -0.127 3.801 3.960 -0.053 0.000 0.686 127 G C -0.047 174.907 174.900 0.090 0.000 1.275 127 G CA -0.725 44.431 45.100 0.095 0.000 0.871 127 G HN -0.113 nan 8.290 nan 0.000 0.603 128 Q N -1.021 118.832 119.800 0.088 0.000 2.378 128 Q HA 0.131 4.439 4.340 -0.053 0.000 0.205 128 Q C 0.755 176.877 176.000 0.204 0.000 0.954 128 Q CA 1.923 57.791 55.803 0.108 0.000 0.901 128 Q CB 0.079 28.863 28.738 0.077 0.000 0.981 128 Q HN 0.876 nan 8.270 nan 0.000 0.483 129 Y N -3.696 116.655 120.300 0.084 0.000 2.625 129 Y HA 0.689 5.208 4.550 -0.051 0.000 0.338 129 Y C 0.128 176.102 175.900 0.123 0.000 1.123 129 Y CA -0.557 57.595 58.100 0.087 0.000 1.046 129 Y CB 0.964 39.467 38.460 0.072 0.000 1.299 129 Y HN -0.027 nan 8.280 nan 0.000 0.464 130 G N 0.546 109.426 108.800 0.134 0.000 2.534 130 G HA2 0.351 4.279 3.960 -0.053 0.000 0.142 130 G HA3 0.351 4.279 3.960 -0.053 0.000 0.142 130 G C -0.854 174.127 174.900 0.134 0.000 1.178 130 G CA -0.250 44.888 45.100 0.063 0.000 1.037 130 G HN 1.261 nan 8.290 nan 0.000 0.474 131 T N -0.897 113.733 114.554 0.128 0.000 2.918 131 T HA 0.571 4.889 4.350 -0.053 0.000 0.283 131 T C 0.860 175.601 174.700 0.068 0.000 1.001 131 T CA 0.378 62.547 62.100 0.116 0.000 1.041 131 T CB 1.903 70.865 68.868 0.156 0.000 1.028 131 T HN 0.381 nan 8.240 nan 0.000 0.511 132 E N 0.427 120.645 120.200 0.029 0.000 2.204 132 E HA -0.139 4.179 4.350 -0.053 0.000 0.194 132 E C 1.786 178.334 176.600 -0.087 0.000 0.989 132 E CA 0.928 57.319 56.400 -0.015 0.000 0.824 132 E CB -0.118 29.573 29.700 -0.015 0.000 0.756 132 E HN 0.927 nan 8.360 nan 0.000 0.477 133 E N -0.190 119.930 120.200 -0.134 0.000 2.031 133 E HA -0.182 4.136 4.350 -0.053 0.000 0.193 133 E C 1.356 177.649 176.600 -0.512 0.000 0.994 133 E CA 1.094 57.287 56.400 -0.345 0.000 0.800 133 E CB 0.035 29.455 29.700 -0.468 0.000 0.752 133 E HN 0.279 nan 8.360 nan 0.000 0.447 134 Y N -0.508 119.615 120.300 -0.296 0.000 2.479 134 Y HA 0.087 4.604 4.550 -0.055 0.000 0.283 134 Y C 2.511 178.147 175.900 -0.439 0.000 1.109 134 Y CA 0.959 58.701 58.100 -0.598 0.000 1.239 134 Y CB -0.038 38.028 38.460 -0.656 0.000 1.108 134 Y HN 0.008 nan 8.280 nan 0.000 0.548 135 T N 0.350 114.897 114.554 -0.012 0.000 2.833 135 T HA -0.139 4.179 4.350 -0.053 0.000 0.269 135 T C 1.248 175.991 174.700 0.071 0.000 1.054 135 T CA 1.453 63.598 62.100 0.075 0.000 1.135 135 T CB -0.245 68.672 68.868 0.082 0.000 0.869 135 T HN 0.332 nan 8.240 nan 0.000 0.466 136 N N 0.934 119.637 118.700 0.004 0.000 2.235 136 N HA 0.222 4.930 4.740 -0.053 0.000 0.209 136 N C -0.084 175.436 175.510 0.017 0.000 1.122 136 N CA 0.004 53.065 53.050 0.019 0.000 0.845 136 N CB 0.324 38.809 38.487 -0.004 0.000 1.004 136 N HN 0.395 nan 8.380 nan 0.000 0.499 137 L N 2.132 123.357 121.223 0.004 0.000 2.436 137 L HA 0.286 4.594 4.340 -0.053 0.000 0.265 137 L C -1.733 175.261 176.870 0.207 0.000 1.168 137 L CA -1.454 53.410 54.840 0.040 0.000 0.815 137 L CB 0.315 42.278 42.059 -0.160 0.000 1.109 137 L HN -0.108 nan 8.230 nan 0.000 0.462 138 P HA 0.142 nan 4.420 nan 0.000 0.274 138 P C -1.244 176.169 177.300 0.190 0.000 1.246 138 P CA -0.538 62.659 63.100 0.162 0.000 0.795 138 P CB 0.903 32.709 31.700 0.177 0.000 1.006 139 A N 2.074 124.870 122.820 -0.040 0.000 2.276 139 A HA 0.536 4.824 4.320 -0.053 0.000 0.300 139 A C -1.140 176.280 177.584 -0.273 0.000 1.235 139 A CA -0.249 51.740 52.037 -0.079 0.000 0.867 139 A CB -0.364 18.579 19.000 -0.096 0.000 1.137 139 A HN 0.463 nan 8.150 nan 0.000 0.527 140 Y N 1.340 121.650 120.300 0.017 0.000 2.442 140 Y HA 0.241 4.755 4.550 -0.059 0.000 0.344 140 Y C 1.191 177.109 175.900 0.029 0.000 0.976 140 Y CA -0.649 57.472 58.100 0.035 0.000 1.040 140 Y CB 2.047 40.545 38.460 0.063 0.000 1.228 140 Y HN 0.879 nan 8.280 nan 0.000 0.451 141 N N 0.523 119.337 118.700 0.190 0.000 2.061 141 N HA -0.248 4.460 4.740 -0.053 0.000 0.193 141 N C 1.642 177.242 175.510 0.150 0.000 1.030 141 N CA 2.722 55.860 53.050 0.147 0.000 0.856 141 N CB -0.062 38.544 38.487 0.198 0.000 1.023 141 N HN 0.796 nan 8.380 nan 0.000 0.424 142 T N -1.513 113.147 114.554 0.178 0.000 2.821 142 T HA -0.052 4.266 4.350 -0.053 0.000 0.267 142 T C 2.083 176.868 174.700 0.142 0.000 1.046 142 T CA 1.279 63.461 62.100 0.136 0.000 1.139 142 T CB -0.631 68.300 68.868 0.104 0.000 0.871 142 T HN 0.272 nan 8.240 nan 0.000 0.454 143 I N 1.809 122.478 120.570 0.165 0.000 2.252 143 I HA -0.082 4.057 4.170 -0.053 0.000 0.245 143 I C 3.210 179.419 176.117 0.154 0.000 1.102 143 I CA 1.114 62.517 61.300 0.172 0.000 1.385 143 I CB -0.603 37.529 38.000 0.219 0.000 1.064 143 I HN 0.331 nan 8.210 nan 0.000 0.414 144 A N 0.224 123.097 122.820 0.088 0.000 1.902 144 A HA -0.255 4.033 4.320 -0.053 0.000 0.217 144 A C 2.252 179.924 177.584 0.145 0.000 1.181 144 A CA 1.561 53.636 52.037 0.063 0.000 0.623 144 A CB -0.576 18.425 19.000 0.002 0.000 0.818 144 A HN 0.476 nan 8.150 nan 0.000 0.443 145 Q N -0.791 119.097 119.800 0.146 0.000 2.079 145 Q HA -0.072 4.236 4.340 -0.053 0.000 0.200 145 Q C 2.460 178.585 176.000 0.207 0.000 0.974 145 Q CA 1.196 57.117 55.803 0.197 0.000 0.840 145 Q CB -0.371 28.497 28.738 0.217 0.000 0.898 145 Q HN 0.685 nan 8.270 nan 0.000 0.430 146 A N 0.503 123.438 122.820 0.190 0.000 1.908 146 A HA -0.188 4.101 4.320 -0.053 0.000 0.218 146 A C 1.748 179.465 177.584 0.221 0.000 1.181 146 A CA 1.178 53.325 52.037 0.184 0.000 0.627 146 A CB -0.627 18.482 19.000 0.181 0.000 0.818 146 A HN 0.407 nan 8.150 nan 0.000 0.445 147 F N 1.007 121.008 119.950 0.085 0.000 2.615 147 F HA 0.020 4.511 4.527 -0.059 0.000 0.297 147 F C 2.244 178.083 175.800 0.065 0.000 1.124 147 F CA 1.253 59.285 58.000 0.054 0.000 1.451 147 F CB 0.169 39.191 39.000 0.036 0.000 1.103 147 F HN 0.278 nan 8.300 nan 0.000 0.569 148 S N -1.533 114.265 115.700 0.163 0.000 2.540 148 S HA 0.356 4.794 4.470 -0.053 0.000 0.218 148 S C 1.666 176.339 174.600 0.121 0.000 0.977 148 S CA 0.270 58.568 58.200 0.163 0.000 0.918 148 S CB 0.086 63.411 63.200 0.208 0.000 0.806 148 S HN 0.556 nan 8.310 nan 0.000 0.496 149 G N 0.533 109.382 108.800 0.082 0.000 2.162 149 G HA2 -0.382 3.546 3.960 -0.053 0.000 0.260 149 G HA3 -0.382 3.546 3.960 -0.053 0.000 0.260 149 G C 0.297 175.255 174.900 0.096 0.000 0.976 149 G CA 0.508 45.637 45.100 0.049 0.000 0.655 149 G HN 0.540 nan 8.290 nan 0.000 0.533 150 Y N 0.034 120.354 120.300 0.033 0.000 2.243 150 Y HA 0.355 4.863 4.550 -0.070 0.000 0.293 150 Y C 2.707 178.630 175.900 0.038 0.000 1.124 150 Y CA 1.909 60.033 58.100 0.041 0.000 1.159 150 Y CB -0.216 38.277 38.460 0.055 0.000 1.008 150 Y HN 0.289 nan 8.280 nan 0.000 0.527 151 L N -0.113 121.215 121.223 0.176 0.000 2.046 151 L HA -0.207 4.101 4.340 -0.053 0.000 0.208 151 L C 2.082 178.955 176.870 0.005 0.000 1.077 151 L CA 1.775 56.673 54.840 0.096 0.000 0.747 151 L CB -0.433 41.692 42.059 0.110 0.000 0.896 151 L HN 0.360 nan 8.230 nan 0.000 0.432 152 I N -1.426 119.138 120.570 -0.009 0.000 2.567 152 I HA -0.271 3.867 4.170 -0.053 0.000 0.257 152 I C 2.249 178.315 176.117 -0.085 0.000 1.184 152 I CA 1.397 62.669 61.300 -0.047 0.000 1.451 152 I CB -0.904 37.063 38.000 -0.056 0.000 1.089 152 I HN 0.418 nan 8.210 nan 0.000 0.441 153 Q N 0.386 120.118 119.800 -0.114 0.000 2.356 153 Q HA 0.210 4.518 4.340 -0.053 0.000 0.205 153 Q C 0.438 176.336 176.000 -0.171 0.000 0.901 153 Q CA 0.007 55.721 55.803 -0.148 0.000 0.938 153 Q CB -0.182 28.468 28.738 -0.147 0.000 1.081 153 Q HN 0.553 nan 8.270 nan 0.000 0.517 154 N N 0.774 119.376 118.700 -0.163 0.000 2.476 154 N HA 0.425 5.133 4.740 -0.053 0.000 0.275 154 N C 0.266 175.724 175.510 -0.088 0.000 1.190 154 N CA 1.008 53.980 53.050 -0.130 0.000 0.977 154 N CB 1.434 39.862 38.487 -0.098 0.000 1.200 154 N HN 0.369 nan 8.380 nan 0.000 0.515 155 G N 0.858 109.610 108.800 -0.080 0.000 2.545 155 G HA2 -0.216 3.712 3.960 -0.053 0.000 0.216 155 G HA3 -0.216 3.712 3.960 -0.053 0.000 0.216 155 G C -0.991 173.855 174.900 -0.090 0.000 1.314 155 G CA -0.447 44.608 45.100 -0.076 0.000 0.906 155 G HN 0.619 nan 8.290 nan 0.000 0.563 156 D N -1.289 119.061 120.400 -0.084 0.000 2.332 156 D HA 0.610 5.218 4.640 -0.053 0.000 0.252 156 D C 1.953 178.200 176.300 -0.088 0.000 1.050 156 D CA 0.165 54.113 54.000 -0.087 0.000 0.970 156 D CB 1.626 42.380 40.800 -0.076 0.000 1.141 156 D HN 0.605 nan 8.370 nan 0.000 0.485 157 V N 1.234 121.092 119.914 -0.093 0.000 2.252 157 V HA -0.263 3.825 4.120 -0.053 0.000 0.255 157 V C 0.963 177.011 176.094 -0.077 0.000 1.071 157 V CA 2.221 64.466 62.300 -0.092 0.000 1.050 157 V CB -0.333 31.440 31.823 -0.084 0.000 0.654 157 V HN 0.648 nan 8.190 nan 0.000 0.448 158 D N -1.149 119.212 120.400 -0.064 0.000 2.462 158 D HA 0.252 4.860 4.640 -0.053 0.000 0.221 158 D C 0.398 176.668 176.300 -0.049 0.000 1.173 158 D CA 0.123 54.091 54.000 -0.053 0.000 0.831 158 D CB 0.893 41.666 40.800 -0.044 0.000 1.001 158 D HN 0.440 nan 8.370 nan 0.000 0.499 159 Q N 1.462 121.229 119.800 -0.054 0.000 2.650 159 Q HA 0.255 4.563 4.340 -0.053 0.000 0.239 159 Q C -2.799 173.169 176.000 -0.052 0.000 0.893 159 Q CA -1.496 54.278 55.803 -0.049 0.000 0.755 159 Q CB 2.255 30.964 28.738 -0.048 0.000 1.349 159 Q HN -0.140 nan 8.270 nan 0.000 0.461 163 A N 1.040 123.988 122.820 0.214 0.000 2.445 163 A HA 0.596 4.884 4.320 -0.053 0.000 0.242 163 A C -0.696 177.008 177.584 0.199 0.000 1.075 163 A CA 0.091 52.265 52.037 0.229 0.000 0.777 163 A CB 0.076 19.292 19.000 0.360 0.000 1.013 163 A HN 0.540 nan 8.150 nan 0.000 0.493 164 F N 2.558 122.500 119.950 -0.014 0.000 2.588 164 F HA 0.680 5.165 4.527 -0.071 0.000 0.310 164 F C -2.352 173.400 175.800 -0.081 0.000 1.082 164 F CA -1.800 56.146 58.000 -0.091 0.000 0.929 164 F CB 2.278 41.214 39.000 -0.107 0.000 1.254 164 F HN 0.477 nan 8.300 nan 0.000 0.455 165 P HA 0.353 nan 4.420 nan 0.000 0.300 165 P C -1.442 175.624 177.300 -0.388 0.000 1.326 165 P CA -0.177 62.214 63.100 -1.181 0.000 0.844 165 P CB 0.801 31.741 31.700 -1.268 0.000 0.992 166 Y N -0.224 119.932 120.300 -0.240 0.000 3.491 166 Y HA -0.278 4.286 4.550 0.023 0.000 0.215 166 Y C 1.762 177.648 175.900 -0.023 0.000 1.219 166 Y CA 1.162 59.189 58.100 -0.122 0.000 1.485 166 Y CB -3.079 35.253 38.460 -0.214 0.000 1.450 166 Y HN 0.342 nan 8.280 nan 0.000 0.603 167 T N -1.207 113.399 114.554 0.087 0.000 2.685 167 T HA -0.295 4.023 4.350 -0.053 0.000 0.268 167 T C 2.080 176.846 174.700 0.110 0.000 1.034 167 T CA 1.739 63.895 62.100 0.094 0.000 1.149 167 T CB -0.271 68.664 68.868 0.111 0.000 0.860 167 T HN 0.710 nan 8.240 nan 0.000 0.449 168 A N 1.690 124.560 122.820 0.083 0.000 1.969 168 A HA -0.114 4.174 4.320 -0.053 0.000 0.218 168 A C 2.103 179.694 177.584 0.011 0.000 1.169 168 A CA 1.517 53.590 52.037 0.060 0.000 0.635 168 A CB -0.481 18.530 19.000 0.019 0.000 0.810 168 A HN 0.347 nan 8.150 nan 0.000 0.445 169 D N -1.075 119.275 120.400 -0.084 0.000 2.117 169 D HA -0.144 4.464 4.640 -0.053 0.000 0.197 169 D C 1.618 177.709 176.300 -0.349 0.000 0.987 169 D CA 1.407 55.254 54.000 -0.255 0.000 0.829 169 D CB -0.382 40.160 40.800 -0.430 0.000 0.961 169 D HN 0.610 nan 8.370 nan 0.000 0.460 170 Y N -0.168 119.980 120.300 -0.254 0.000 2.184 170 Y HA -0.038 4.473 4.550 -0.065 0.000 0.290 170 Y C 2.370 178.164 175.900 -0.177 0.000 1.129 170 Y CA 0.588 58.402 58.100 -0.477 0.000 1.144 170 Y CB -0.775 37.277 38.460 -0.680 0.000 0.995 170 Y HN -0.058 nan 8.280 nan 0.000 0.513 171 F N -0.293 119.671 119.950 0.023 0.000 2.095 171 F HA -0.303 4.187 4.527 -0.061 0.000 0.298 171 F C 2.503 178.308 175.800 0.008 0.000 1.104 171 F CA 1.515 59.520 58.000 0.008 0.000 1.232 171 F CB -0.321 38.638 39.000 -0.069 0.000 0.987 171 F HN -0.065 nan 8.300 nan 0.000 0.475 172 S N -0.313 115.489 115.700 0.171 0.000 2.368 172 S HA -0.113 4.326 4.470 -0.053 0.000 0.224 172 S C 2.303 176.951 174.600 0.080 0.000 1.029 172 S CA 1.068 59.313 58.200 0.075 0.000 0.988 172 S CB -0.943 62.260 63.200 0.005 0.000 0.838 172 S HN 0.523 nan 8.310 nan 0.000 0.462 173 G N 1.768 110.631 108.800 0.104 0.000 2.421 173 G HA2 -0.154 3.774 3.960 -0.053 0.000 0.216 173 G HA3 -0.154 3.774 3.960 -0.053 0.000 0.216 173 G C 1.385 176.394 174.900 0.182 0.000 1.171 173 G CA 0.761 45.961 45.100 0.166 0.000 0.775 173 G HN 0.389 nan 8.290 nan 0.000 0.543 174 L N 1.077 122.478 121.223 0.297 0.000 2.042 174 L HA -0.038 4.270 4.340 -0.053 0.000 0.210 174 L C 2.960 179.893 176.870 0.105 0.000 1.076 174 L CA 2.526 57.485 54.840 0.198 0.000 0.749 174 L CB -1.035 41.193 42.059 0.282 0.000 0.893 174 L HN 0.200 nan 8.230 nan 0.000 0.432 175 T N -0.163 114.469 114.554 0.129 0.000 2.684 175 T HA -0.218 4.100 4.350 -0.053 0.000 0.267 175 T C 1.914 176.651 174.700 0.061 0.000 1.036 175 T CA 1.511 63.665 62.100 0.090 0.000 1.148 175 T CB -0.601 68.312 68.868 0.076 0.000 0.863 175 T HN 0.544 nan 8.240 nan 0.000 0.436 176 A N 1.334 124.185 122.820 0.052 0.000 1.892 176 A HA -0.189 4.099 4.320 -0.053 0.000 0.218 176 A C 2.566 180.193 177.584 0.072 0.000 1.188 176 A CA 2.377 54.441 52.037 0.045 0.000 0.631 176 A CB -1.409 17.602 19.000 0.018 0.000 0.822 176 A HN 0.503 nan 8.150 nan 0.000 0.447 177 T N -0.034 114.532 114.554 0.021 0.000 2.684 177 T HA -0.150 4.168 4.350 -0.053 0.000 0.267 177 T C 2.035 176.727 174.700 -0.014 0.000 1.036 177 T CA 2.080 64.136 62.100 -0.073 0.000 1.148 177 T CB -0.729 67.900 68.868 -0.399 0.000 0.863 177 T HN 0.617 nan 8.240 nan 0.000 0.436 178 T N 2.179 116.739 114.554 0.010 0.000 2.674 178 T HA -0.055 4.263 4.350 -0.053 0.000 0.265 178 T C 2.426 177.177 174.700 0.085 0.000 1.039 178 T CA 1.266 63.399 62.100 0.055 0.000 1.150 178 T CB -0.679 68.229 68.868 0.067 0.000 0.864 178 T HN 0.439 nan 8.240 nan 0.000 0.427 179 A N 1.471 124.341 122.820 0.084 0.000 1.933 179 A HA 0.168 4.456 4.320 -0.053 0.000 0.218 179 A C 2.652 180.307 177.584 0.119 0.000 1.175 179 A CA 1.829 53.921 52.037 0.091 0.000 0.628 179 A CB -1.102 17.945 19.000 0.077 0.000 0.814 179 A HN 0.522 nan 8.150 nan 0.000 0.444 180 A N -0.357 122.554 122.820 0.151 0.000 1.902 180 A HA -0.011 4.277 4.320 -0.053 0.000 0.217 180 A C 2.141 179.858 177.584 0.221 0.000 1.181 180 A CA 1.442 53.593 52.037 0.191 0.000 0.623 180 A CB -0.542 18.617 19.000 0.266 0.000 0.818 180 A HN 0.468 nan 8.150 nan 0.000 0.443 181 L N -0.916 120.452 121.223 0.241 0.000 2.141 181 L HA -0.147 4.162 4.340 -0.053 0.000 0.209 181 L C 3.054 180.027 176.870 0.172 0.000 1.094 181 L CA 0.850 55.823 54.840 0.221 0.000 0.763 181 L CB -0.449 41.722 42.059 0.186 0.000 0.908 181 L HN 0.443 nan 8.230 nan 0.000 0.437 182 A N 0.089 122.993 122.820 0.141 0.000 1.873 182 A HA -0.152 4.136 4.320 -0.053 0.000 0.215 182 A C 2.537 180.217 177.584 0.159 0.000 1.186 182 A CA 1.630 53.745 52.037 0.130 0.000 0.616 182 A CB -0.726 18.331 19.000 0.095 0.000 0.823 182 A HN 0.372 nan 8.150 nan 0.000 0.442 183 A N -0.552 122.351 122.820 0.139 0.000 1.933 183 A HA -0.063 4.226 4.320 -0.053 0.000 0.218 183 A C 2.127 179.783 177.584 0.119 0.000 1.175 183 A CA 1.740 53.853 52.037 0.126 0.000 0.628 183 A CB -0.621 18.453 19.000 0.123 0.000 0.814 183 A HN 0.682 nan 8.150 nan 0.000 0.444 184 L N -0.735 120.569 121.223 0.135 0.000 2.046 184 L HA -0.188 4.121 4.340 -0.053 0.000 0.208 184 L C 2.335 179.270 176.870 0.108 0.000 1.077 184 L CA 2.838 57.748 54.840 0.116 0.000 0.747 184 L CB -0.797 41.346 42.059 0.139 0.000 0.896 184 L HN 0.647 nan 8.230 nan 0.000 0.432 185 H N -0.496 118.609 119.070 0.059 0.000 2.319 185 H HA -0.235 4.290 4.556 -0.053 0.000 0.299 185 H C 2.249 177.595 175.328 0.031 0.000 1.092 185 H CA 2.344 58.417 56.048 0.042 0.000 1.302 185 H CB -0.004 29.784 29.762 0.043 0.000 1.373 185 H HN 0.235 nan 8.280 nan 0.000 0.497 186 K N 0.022 120.424 120.400 0.004 0.000 2.057 186 K HA -0.081 4.207 4.320 -0.053 0.000 0.207 186 K C 2.203 178.753 176.600 -0.084 0.000 1.049 186 K CA 1.420 57.675 56.287 -0.052 0.000 0.931 186 K CB -0.634 31.889 32.500 0.038 0.000 0.714 186 K HN 0.254 nan 8.250 nan 0.000 0.440 187 V N 1.337 121.227 119.914 -0.040 0.000 2.332 187 V HA -0.248 3.840 4.120 -0.053 0.000 0.248 187 V C 2.400 178.453 176.094 -0.068 0.000 1.055 187 V CA 1.890 64.166 62.300 -0.039 0.000 1.038 187 V CB -0.476 31.348 31.823 0.001 0.000 0.651 187 V HN 0.302 nan 8.190 nan 0.000 0.450 188 R N -0.077 120.368 120.500 -0.091 0.000 2.148 188 R HA -0.055 4.253 4.340 -0.053 0.000 0.227 188 R C 2.046 178.266 176.300 -0.133 0.000 1.103 188 R CA 0.774 56.816 56.100 -0.098 0.000 0.983 188 R CB -0.415 29.835 30.300 -0.083 0.000 0.874 188 R HN 0.557 nan 8.270 nan 0.000 0.451 189 E N -0.728 119.349 120.200 -0.204 0.000 2.299 189 E HA -0.017 4.301 4.350 -0.053 0.000 0.193 189 E C 0.900 177.437 176.600 -0.105 0.000 0.998 189 E CA 0.877 57.170 56.400 -0.178 0.000 0.851 189 E CB 0.363 29.914 29.700 -0.248 0.000 0.795 189 E HN 0.143 nan 8.360 nan 0.000 0.492 190 T N -1.961 112.537 114.554 -0.094 0.000 3.029 190 T HA 0.226 4.545 4.350 -0.053 0.000 0.256 190 T C 0.977 175.635 174.700 -0.069 0.000 0.914 190 T CA 0.645 62.700 62.100 -0.074 0.000 0.880 190 T CB 0.633 69.458 68.868 -0.072 0.000 1.246 190 T HN 0.257 nan 8.240 nan 0.000 0.523 191 G N 2.344 111.103 108.800 -0.067 0.000 2.166 191 G HA2 -0.258 3.670 3.960 -0.053 0.000 0.260 191 G HA3 -0.258 3.670 3.960 -0.053 0.000 0.260 191 G C 0.027 174.880 174.900 -0.078 0.000 0.986 191 G CA 0.984 46.048 45.100 -0.061 0.000 0.683 191 G HN 0.592 nan 8.290 nan 0.000 0.527 192 K N -0.005 120.338 120.400 -0.095 0.000 2.378 192 K HA 0.614 4.902 4.320 -0.053 0.000 0.252 192 K C 1.046 177.560 176.600 -0.144 0.000 0.931 192 K CA -0.199 55.997 56.287 -0.150 0.000 0.794 192 K CB 1.105 33.501 32.500 -0.175 0.000 1.181 192 K HN 0.273 nan 8.250 nan 0.000 0.425 193 G N 1.541 110.214 108.800 -0.212 0.000 2.516 193 G HA2 0.268 4.196 3.960 -0.053 0.000 0.276 193 G HA3 0.268 4.196 3.960 -0.053 0.000 0.276 193 G C -0.852 174.026 174.900 -0.036 0.000 1.390 193 G CA 0.162 45.228 45.100 -0.057 0.000 1.050 193 G HN 0.566 nan 8.290 nan 0.000 0.519 194 E N -2.158 118.223 120.200 0.301 0.000 2.390 194 E HA 0.527 4.845 4.350 -0.053 0.000 0.280 194 E C -1.319 175.626 176.600 0.575 0.000 0.992 194 E CA -0.616 55.995 56.400 0.352 0.000 0.790 194 E CB 1.888 31.700 29.700 0.186 0.000 1.248 194 E HN 0.483 nan 8.360 nan 0.000 0.447 195 S N 2.963 118.968 115.700 0.509 0.000 2.502 195 S HA 0.729 5.167 4.470 -0.053 0.000 0.304 195 S C -1.050 173.698 174.600 0.246 0.000 1.097 195 S CA -0.630 57.770 58.200 0.333 0.000 1.045 195 S CB 0.233 63.634 63.200 0.335 0.000 1.019 195 S HN 0.427 nan 8.310 nan 0.000 0.481 196 I N 3.580 124.256 120.570 0.176 0.000 2.406 196 I HA 0.367 4.505 4.170 -0.053 0.000 0.290 196 I C -0.869 175.353 176.117 0.175 0.000 0.999 196 I CA -0.735 60.654 61.300 0.149 0.000 1.124 196 I CB 1.890 39.947 38.000 0.095 0.000 1.289 196 I HN 0.510 nan 8.210 nan 0.000 0.441 197 D N 7.818 128.319 120.400 0.169 0.000 2.485 197 D HA 0.384 4.992 4.640 -0.053 0.000 0.229 197 D C -0.700 175.653 176.300 0.089 0.000 1.101 197 D CA -0.328 53.769 54.000 0.161 0.000 0.906 197 D CB 0.544 41.456 40.800 0.187 0.000 1.019 197 D HN 0.276 nan 8.370 nan 0.000 0.516 198 I N 3.188 123.798 120.570 0.068 0.000 2.291 198 I HA 0.442 4.581 4.170 -0.053 0.000 0.290 198 I C 0.841 176.951 176.117 -0.012 0.000 1.050 198 I CA -0.345 60.965 61.300 0.016 0.000 1.245 198 I CB 1.209 39.218 38.000 0.015 0.000 1.405 198 I HN 0.331 nan 8.210 nan 0.000 0.478 202 E N 1.690 121.487 120.200 -0.673 0.000 2.112 202 E HA 0.071 4.389 4.350 -0.053 0.000 0.190 202 E C 0.801 177.265 176.600 -0.228 0.000 0.979 202 E CA 0.941 57.046 56.400 -0.492 0.000 0.814 202 E CB 0.311 29.688 29.700 -0.537 0.000 0.762 202 E HN 0.222 nan 8.360 nan 0.000 0.460 209 Q N -0.400 119.486 119.800 0.144 0.000 2.408 209 Q HA 0.174 4.483 4.340 -0.053 0.000 0.205 209 Q C 1.566 177.610 176.000 0.074 0.000 0.919 209 Q CA -0.168 55.709 55.803 0.124 0.000 0.932 209 Q CB 0.113 28.921 28.738 0.117 0.000 1.058 209 Q HN 0.656 nan 8.270 nan 0.000 0.517 210 Y N 0.048 120.304 120.300 -0.073 0.000 2.151 210 Y HA -0.238 4.280 4.550 -0.052 0.000 0.284 210 Y C 0.292 175.932 175.900 -0.434 0.000 1.166 210 Y CA 1.321 59.250 58.100 -0.285 0.000 1.163 210 Y CB 0.185 38.388 38.460 -0.428 0.000 0.974 210 Y HN -0.062 nan 8.280 nan 0.000 0.511 215 Y N 1.472 121.728 120.300 -0.073 0.000 2.181 215 Y HA -0.120 4.400 4.550 -0.049 0.000 0.288 215 Y C 1.887 177.762 175.900 -0.041 0.000 1.146 215 Y CA 1.770 59.800 58.100 -0.117 0.000 1.164 215 Y CB -0.277 38.032 38.460 -0.252 0.000 0.982 215 Y HN -0.129 nan 8.280 nan 0.000 0.515 216 F N 0.434 120.382 119.950 -0.004 0.000 2.333 216 F HA -0.114 4.381 4.527 -0.053 0.000 0.300 216 F C 1.043 176.763 175.800 -0.134 0.000 1.083 216 F CA 1.026 58.976 58.000 -0.083 0.000 1.395 216 F CB -0.460 38.566 39.000 0.042 0.000 1.056 216 F HN 0.165 nan 8.300 nan 0.000 0.529 217 N N -0.620 118.118 118.700 0.063 0.000 2.599 217 N HA 0.250 4.958 4.740 -0.053 0.000 0.309 217 N C 1.178 176.673 175.510 -0.025 0.000 1.743 217 N CA 0.737 53.800 53.050 0.022 0.000 0.918 217 N CB 0.927 39.443 38.487 0.048 0.000 1.339 217 N HN 0.257 nan 8.380 nan 0.000 0.493 218 G N -0.380 108.373 108.800 -0.079 0.000 2.176 218 G HA2 -0.238 3.690 3.960 -0.053 0.000 0.253 218 G HA3 -0.238 3.690 3.960 -0.053 0.000 0.253 218 G C 0.509 175.380 174.900 -0.048 0.000 0.979 218 G CA 0.133 45.191 45.100 -0.071 0.000 0.641 218 G HN 0.596 nan 8.290 nan 0.000 0.530 219 G N -0.923 107.858 108.800 -0.033 0.000 2.736 219 G HA2 0.690 4.618 3.960 -0.053 0.000 0.229 219 G HA3 0.690 4.618 3.960 -0.053 0.000 0.229 219 G C -0.152 174.778 174.900 0.049 0.000 1.380 219 G CA -0.025 45.083 45.100 0.013 0.000 1.040 219 G HN 0.422 nan 8.290 nan 0.000 0.568 223 P HA 0.482 nan 4.420 nan 0.000 0.276 223 P C -0.257 176.859 177.300 -0.308 0.000 1.261 223 P CA -0.152 62.777 63.100 -0.285 0.000 0.800 223 P CB 0.625 32.165 31.700 -0.266 0.000 1.066 227 K N 3.059 123.394 120.400 -0.107 0.000 3.071 227 K HA -0.224 4.065 4.320 -0.053 0.000 0.262 227 K C 0.944 177.464 176.600 -0.134 0.000 0.977 227 K CA 1.022 57.244 56.287 -0.108 0.000 0.721 227 K CB -1.841 30.604 32.500 -0.090 0.000 1.293 227 K HN 1.770 nan 8.250 nan 0.000 0.475 228 G N -0.227 108.497 108.800 -0.127 0.000 2.162 228 G HA2 -0.356 3.572 3.960 -0.053 0.000 0.260 228 G HA3 -0.356 3.572 3.960 -0.053 0.000 0.260 228 G C -0.019 174.809 174.900 -0.121 0.000 0.976 228 G CA 0.742 45.771 45.100 -0.118 0.000 0.655 228 G HN 0.365 nan 8.290 nan 0.000 0.533 229 K N 0.565 120.872 120.400 -0.155 0.000 2.144 229 K HA 0.369 4.657 4.320 -0.053 0.000 0.270 229 K C 0.164 176.711 176.600 -0.088 0.000 1.005 229 K CA -0.546 55.655 56.287 -0.143 0.000 0.932 229 K CB 0.851 33.234 32.500 -0.195 0.000 1.021 229 K HN 0.275 nan 8.250 nan 0.000 0.462 230 D N 2.575 122.963 120.400 -0.021 0.000 2.571 230 D HA -0.064 4.544 4.640 -0.053 0.000 0.231 230 D C -1.232 174.990 176.300 -0.130 0.000 1.133 230 D CA -0.988 53.004 54.000 -0.013 0.000 0.862 230 D CB 0.828 41.694 40.800 0.111 0.000 1.179 230 D HN 0.225 nan 8.370 nan 0.000 0.474 231 P HA -0.150 nan 4.420 nan 0.000 0.220 231 P C 0.201 177.131 177.300 -0.618 0.000 1.148 231 P CA 1.395 64.173 63.100 -0.536 0.000 0.803 231 P CB 0.126 31.300 31.700 -0.877 0.000 0.782 232 Y N -2.875 117.234 120.300 -0.317 0.000 2.638 232 Y HA 0.237 4.757 4.550 -0.049 0.000 0.275 232 Y C 0.755 176.159 175.900 -0.827 0.000 1.122 232 Y CA -0.321 57.379 58.100 -0.667 0.000 1.266 232 Y CB -0.197 37.757 38.460 -0.843 0.000 1.317 232 Y HN -0.227 nan 8.280 nan 0.000 0.501 233 Y N 0.599 120.886 120.300 -0.021 0.000 2.328 233 Y HA 0.647 5.165 4.550 -0.054 0.000 0.337 233 Y C 0.355 176.288 175.900 0.055 0.000 0.966 233 Y CA -1.924 56.178 58.100 0.003 0.000 1.136 233 Y CB 0.851 39.337 38.460 0.044 0.000 1.170 233 Y HN -0.033 nan 8.280 nan 0.000 0.470 234 A N 2.039 124.985 122.820 0.210 0.000 2.498 234 A HA 0.441 4.729 4.320 -0.053 0.000 0.239 234 A C 1.339 179.059 177.584 0.226 0.000 1.068 234 A CA 0.574 52.734 52.037 0.206 0.000 0.766 234 A CB -0.644 18.471 19.000 0.192 0.000 1.003 234 A HN 1.576 nan 8.150 nan 0.000 0.497 235 G N -0.037 108.927 108.800 0.274 0.000 2.143 235 G HA2 -0.211 3.718 3.960 -0.053 0.000 0.248 235 G HA3 -0.211 3.718 3.960 -0.053 0.000 0.248 235 G C 0.099 175.119 174.900 0.201 0.000 0.991 235 G CA 0.278 45.477 45.100 0.165 0.000 0.689 235 G HN 1.247 nan 8.290 nan 0.000 0.522 236 C N 0.038 119.522 119.300 0.306 0.000 2.369 236 C HA 0.937 5.365 4.460 -0.053 0.000 0.322 236 C C 1.030 176.180 174.990 0.266 0.000 1.258 236 C CA 0.437 59.600 59.018 0.243 0.000 1.487 236 C CB 0.711 28.560 27.740 0.182 0.000 2.165 236 C HN 2.074 nan 8.230 nan 0.000 0.483 237 G N 2.304 111.257 108.800 0.254 0.000 2.341 237 G HA2 0.141 4.069 3.960 -0.053 0.000 0.196 237 G HA3 0.141 4.069 3.960 -0.053 0.000 0.196 237 G C -1.392 173.635 174.900 0.211 0.000 1.231 237 G CA -0.548 44.647 45.100 0.159 0.000 1.155 237 G HN 0.837 nan 8.290 nan 0.000 0.529 238 L N 0.672 121.913 121.223 0.030 0.000 2.326 238 L HA 0.822 5.130 4.340 -0.053 0.000 0.278 238 L C -0.805 175.995 176.870 -0.117 0.000 1.092 238 L CA -0.587 54.278 54.840 0.042 0.000 0.810 238 L CB 0.513 42.550 42.059 -0.037 0.000 1.153 238 L HN 0.583 nan 8.230 nan 0.000 0.439 239 Y N 3.100 123.502 120.300 0.170 0.000 2.553 239 Y HA 0.451 4.972 4.550 -0.049 0.000 0.347 239 Y C -0.433 175.584 175.900 0.195 0.000 1.019 239 Y CA -0.894 57.309 58.100 0.172 0.000 1.032 239 Y CB 1.705 40.264 38.460 0.164 0.000 1.284 239 Y HN 0.432 nan 8.280 nan 0.000 0.466 240 K N 2.024 122.584 120.400 0.266 0.000 2.240 240 K HA 0.598 4.886 4.320 -0.053 0.000 0.271 240 K C -1.116 175.497 176.600 0.021 0.000 1.018 240 K CA -0.268 56.047 56.287 0.047 0.000 0.874 240 K CB 0.451 32.929 32.500 -0.036 0.000 1.098 240 K HN 0.744 nan 8.250 nan 0.000 0.458 241 C N 1.940 121.205 119.300 -0.059 0.000 2.352 241 C HA 0.380 4.808 4.460 -0.053 0.000 0.387 241 C C 1.984 176.901 174.990 -0.121 0.000 1.294 241 C CA -0.517 58.458 59.018 -0.071 0.000 2.137 241 C CB 0.954 28.649 27.740 -0.074 0.000 2.146 241 C HN 0.995 nan 8.230 nan 0.000 0.559 242 A N -0.088 122.662 122.820 -0.117 0.000 2.070 242 A HA -0.128 4.160 4.320 -0.053 0.000 0.220 242 A C 1.523 179.031 177.584 -0.125 0.000 1.159 242 A CA 2.187 54.150 52.037 -0.122 0.000 0.656 242 A CB -0.388 18.534 19.000 -0.131 0.000 0.800 242 A HN 0.904 nan 8.150 nan 0.000 0.453 243 D N -2.517 117.808 120.400 -0.124 0.000 2.441 243 D HA 0.392 5.001 4.640 -0.053 0.000 0.210 243 D C 0.728 176.959 176.300 -0.116 0.000 1.102 243 D CA 1.277 55.213 54.000 -0.106 0.000 0.840 243 D CB 0.835 41.585 40.800 -0.084 0.000 0.990 243 D HN 0.516 nan 8.370 nan 0.000 0.505 244 G N -1.043 107.648 108.800 -0.181 0.000 2.339 244 G HA2 0.073 4.001 3.960 -0.053 0.000 0.275 244 G HA3 0.073 4.001 3.960 -0.053 0.000 0.275 244 G C -1.675 173.053 174.900 -0.286 0.000 1.323 244 G CA -1.003 43.962 45.100 -0.224 0.000 0.927 244 G HN 0.006 nan 8.290 nan 0.000 0.486 245 Y N -0.541 119.771 120.300 0.021 0.000 2.387 245 Y HA 0.818 5.344 4.550 -0.041 0.000 0.330 245 Y C 0.674 176.611 175.900 0.062 0.000 1.133 245 Y CA -0.627 57.500 58.100 0.045 0.000 1.152 245 Y CB 2.030 40.511 38.460 0.034 0.000 1.215 245 Y HN 0.598 nan 8.280 nan 0.000 0.466 246 I N 2.627 123.361 120.570 0.272 0.000 2.828 246 I HA 0.609 4.747 4.170 -0.053 0.000 0.302 246 I C -0.945 175.329 176.117 0.261 0.000 1.101 246 I CA -1.074 60.357 61.300 0.219 0.000 1.031 246 I CB 1.701 39.803 38.000 0.170 0.000 1.231 246 I HN 0.533 nan 8.210 nan 0.000 0.427 250 L N 3.388 124.555 121.223 -0.092 0.000 2.448 250 L HA 0.233 4.541 4.340 -0.053 0.000 0.278 250 L C -1.102 175.715 176.870 -0.089 0.000 1.201 250 L CA -0.022 54.740 54.840 -0.130 0.000 1.036 250 L CB 0.202 42.213 42.059 -0.080 0.000 1.325 250 L HN 0.214 nan 8.230 nan 0.000 0.441 251 V N 3.845 123.689 119.914 -0.116 0.000 2.686 251 V HA 0.950 5.038 4.120 -0.053 0.000 0.306 251 V C 0.228 176.256 176.094 -0.109 0.000 1.065 251 V CA -0.184 62.053 62.300 -0.105 0.000 0.894 251 V CB 1.316 33.078 31.823 -0.102 0.000 1.004 251 V HN 0.919 nan 8.190 nan 0.000 0.424 252 G N 3.223 111.961 108.800 -0.103 0.000 2.592 252 G HA2 -0.017 3.911 3.960 -0.053 0.000 0.685 252 G HA3 -0.017 3.911 3.960 -0.053 0.000 0.685 252 G C -0.027 174.806 174.900 -0.111 0.000 1.278 252 G CA -0.309 44.733 45.100 -0.097 0.000 0.822 252 G HN 0.627 nan 8.290 nan 0.000 0.652 253 I N 0.538 121.048 120.570 -0.099 0.000 2.099 253 I HA -0.194 3.944 4.170 -0.053 0.000 0.239 253 I C 3.016 179.057 176.117 -0.126 0.000 1.066 253 I CA 2.324 63.558 61.300 -0.111 0.000 1.324 253 I CB -0.519 37.430 38.000 -0.086 0.000 1.037 253 I HN 0.674 nan 8.210 nan 0.000 0.401 254 T N -0.290 114.203 114.554 -0.101 0.000 2.777 254 T HA -0.194 4.124 4.350 -0.053 0.000 0.266 254 T C 1.854 176.486 174.700 -0.113 0.000 1.040 254 T CA 1.172 63.215 62.100 -0.095 0.000 1.141 254 T CB -0.234 68.592 68.868 -0.070 0.000 0.868 254 T HN 0.261 nan 8.240 nan 0.000 0.444 255 Q N 0.740 120.466 119.800 -0.123 0.000 2.077 255 Q HA -0.018 4.290 4.340 -0.053 0.000 0.206 255 Q C 2.235 178.138 176.000 -0.162 0.000 0.989 255 Q CA 1.482 57.195 55.803 -0.150 0.000 0.853 255 Q CB -0.537 28.101 28.738 -0.165 0.000 0.907 255 Q HN 0.518 nan 8.270 nan 0.000 0.418 256 I N 0.232 120.691 120.570 -0.185 0.000 2.252 256 I HA -0.273 3.865 4.170 -0.053 0.000 0.245 256 I C 2.049 177.974 176.117 -0.320 0.000 1.102 256 I CA 1.209 62.350 61.300 -0.265 0.000 1.385 256 I CB -0.235 37.545 38.000 -0.367 0.000 1.064 256 I HN 0.275 nan 8.210 nan 0.000 0.414 257 E N 0.463 120.506 120.200 -0.261 0.000 2.058 257 E HA -0.231 4.087 4.350 -0.053 0.000 0.194 257 E C 2.103 178.650 176.600 -0.088 0.000 0.997 257 E CA 1.198 57.482 56.400 -0.193 0.000 0.801 257 E CB -0.019 29.596 29.700 -0.143 0.000 0.746 257 E HN 0.403 nan 8.360 nan 0.000 0.450 258 E N 0.148 120.298 120.200 -0.084 0.000 2.158 258 E HA -0.114 4.204 4.350 -0.053 0.000 0.191 258 E C 2.142 178.693 176.600 -0.080 0.000 0.982 258 E CA 0.376 56.738 56.400 -0.063 0.000 0.823 258 E CB -0.554 29.111 29.700 -0.059 0.000 0.766 258 E HN 0.267 nan 8.360 nan 0.000 0.468 259 C N 0.356 119.603 119.300 -0.089 0.000 2.446 259 C HA -0.103 4.326 4.460 -0.053 0.000 0.277 259 C C 2.496 177.445 174.990 -0.067 0.000 1.275 259 C CA 0.261 59.193 59.018 -0.144 0.000 1.727 259 C CB -1.290 26.372 27.740 -0.130 0.000 2.010 259 C HN 0.225 nan 8.230 nan 0.000 0.486 260 F N 1.667 121.489 119.950 -0.213 0.000 2.126 260 F HA -0.063 4.432 4.527 -0.054 0.000 0.299 260 F C 2.406 178.105 175.800 -0.169 0.000 1.096 260 F CA 1.827 59.715 58.000 -0.186 0.000 1.255 260 F CB -0.710 38.193 39.000 -0.163 0.000 0.997 260 F HN 0.279 nan 8.300 nan 0.000 0.479 261 K N -0.178 120.249 120.400 0.046 0.000 2.057 261 K HA -0.176 4.112 4.320 -0.053 0.000 0.207 261 K C 1.711 178.276 176.600 -0.058 0.000 1.049 261 K CA 1.593 57.878 56.287 -0.003 0.000 0.931 261 K CB -0.314 32.186 32.500 -0.000 0.000 0.714 261 K HN 0.131 nan 8.250 nan 0.000 0.440 262 D N 0.997 121.302 120.400 -0.158 0.000 2.123 262 D HA -0.153 4.455 4.640 -0.053 0.000 0.196 262 D C 1.747 177.849 176.300 -0.330 0.000 0.992 262 D CA 1.204 55.039 54.000 -0.275 0.000 0.833 262 D CB -0.099 40.323 40.800 -0.631 0.000 0.954 262 D HN 0.408 nan 8.370 nan 0.000 0.455 263 I N -4.081 116.252 120.570 -0.394 0.000 3.793 263 I HA 0.338 4.476 4.170 -0.053 0.000 0.315 263 I C 1.067 177.137 176.117 -0.079 0.000 1.275 263 I CA 0.537 61.675 61.300 -0.271 0.000 1.214 263 I CB 0.226 38.025 38.000 -0.335 0.000 1.018 263 I HN 0.043 nan 8.210 nan 0.000 0.439 264 G N 2.188 110.955 108.800 -0.056 0.000 2.134 264 G HA2 -0.201 3.727 3.960 -0.053 0.000 0.209 264 G HA3 -0.201 3.727 3.960 -0.053 0.000 0.209 264 G C 0.192 175.100 174.900 0.014 0.000 0.993 264 G CA 0.127 45.235 45.100 0.013 0.000 0.669 264 G HN 0.405 nan 8.290 nan 0.000 0.519 265 L N 0.074 121.233 121.223 -0.106 0.000 3.110 265 L HA 0.471 4.779 4.340 -0.053 0.000 0.266 265 L C 2.349 179.134 176.870 -0.142 0.000 1.257 265 L CA 0.367 55.051 54.840 -0.260 0.000 1.038 265 L CB 0.231 41.921 42.059 -0.615 0.000 1.395 265 L HN 0.267 nan 8.230 nan 0.000 0.566 266 A N 0.369 123.198 122.820 0.016 0.000 1.948 266 A HA -0.265 4.023 4.320 -0.053 0.000 0.220 266 A C 2.007 179.602 177.584 0.018 0.000 1.177 266 A CA 2.220 54.287 52.037 0.051 0.000 0.636 266 A CB -0.760 18.277 19.000 0.062 0.000 0.815 266 A HN 0.777 nan 8.150 nan 0.000 0.449 267 H N -1.369 117.700 119.070 -0.002 0.000 2.543 267 H HA 0.150 4.675 4.556 -0.053 0.000 0.286 267 H C 1.378 176.680 175.328 -0.044 0.000 1.037 267 H CA 1.215 57.249 56.048 -0.023 0.000 1.250 267 H CB -0.424 29.317 29.762 -0.035 0.000 1.373 267 H HN 0.410 nan 8.280 nan 0.000 0.580 268 L N 0.453 121.401 121.223 -0.459 0.000 2.446 268 L HA 0.139 4.447 4.340 -0.053 0.000 0.219 268 L C 0.422 177.222 176.870 -0.116 0.000 1.116 268 L CA -0.113 54.516 54.840 -0.353 0.000 0.844 268 L CB -0.008 41.792 42.059 -0.431 0.000 0.970 268 L HN 0.223 nan 8.230 nan 0.000 0.457 269 L N 0.495 121.675 121.223 -0.072 0.000 2.410 269 L HA 0.218 4.526 4.340 -0.053 0.000 0.273 269 L C 1.317 178.154 176.870 -0.055 0.000 1.152 269 L CA 0.500 55.284 54.840 -0.093 0.000 0.855 269 L CB 0.366 42.366 42.059 -0.097 0.000 1.129 269 L HN 0.309 nan 8.230 nan 0.000 0.463 270 G N 1.777 110.545 108.800 -0.053 0.000 2.159 270 G HA2 -0.253 3.675 3.960 -0.053 0.000 0.256 270 G HA3 -0.253 3.675 3.960 -0.053 0.000 0.256 270 G C 0.376 175.277 174.900 0.001 0.000 0.977 270 G CA 0.144 45.230 45.100 -0.024 0.000 0.652 270 G HN 0.566 nan 8.290 nan 0.000 0.531 271 T N 2.326 116.886 114.554 0.011 0.000 2.913 271 T HA 0.426 4.745 4.350 -0.053 0.000 0.297 271 T C -0.290 174.448 174.700 0.064 0.000 1.029 271 T CA -0.309 61.824 62.100 0.055 0.000 1.104 271 T CB 1.652 70.570 68.868 0.085 0.000 0.964 271 T HN 0.044 nan 8.240 nan 0.000 0.532 272 P HA -0.143 nan 4.420 nan 0.000 0.217 272 P C 0.908 178.252 177.300 0.073 0.000 1.148 272 P CA 1.273 64.409 63.100 0.059 0.000 0.834 272 P CB 0.331 32.064 31.700 0.054 0.000 0.783 273 E N -0.568 119.709 120.200 0.129 0.000 2.112 273 E HA 0.038 4.356 4.350 -0.053 0.000 0.190 273 E C 0.936 177.624 176.600 0.148 0.000 0.979 273 E CA 0.734 57.226 56.400 0.153 0.000 0.814 273 E CB -0.186 29.669 29.700 0.260 0.000 0.762 273 E HN 0.316 nan 8.360 nan 0.000 0.460 274 I N 2.047 122.693 120.570 0.125 0.000 2.750 274 I HA 0.223 4.362 4.170 -0.053 0.000 0.279 274 I C -2.435 173.675 176.117 -0.012 0.000 1.206 274 I CA -2.189 59.139 61.300 0.047 0.000 1.101 274 I CB 1.138 39.156 38.000 0.029 0.000 1.431 274 I HN -0.144 nan 8.210 nan 0.000 0.551 275 P HA 0.014 nan 4.420 nan 0.000 0.272 275 P C -0.108 177.165 177.300 -0.045 0.000 1.230 275 P CA -0.153 62.937 63.100 -0.017 0.000 0.788 275 P CB 0.803 32.499 31.700 -0.005 0.000 0.949 276 E N 0.465 120.639 120.200 -0.044 0.000 2.480 276 E HA 0.179 4.497 4.350 -0.053 0.000 0.258 276 E C 0.988 177.556 176.600 -0.053 0.000 0.984 276 E CA 0.891 57.258 56.400 -0.056 0.000 0.930 276 E CB -0.594 29.081 29.700 -0.042 0.000 0.936 276 E HN 0.797 nan 8.360 nan 0.000 0.466 277 G N 3.264 112.023 108.800 -0.068 0.000 2.176 277 G HA2 -0.233 3.695 3.960 -0.053 0.000 0.232 277 G HA3 -0.233 3.695 3.960 -0.053 0.000 0.232 277 G C 0.301 175.163 174.900 -0.063 0.000 0.986 277 G CA 0.106 45.170 45.100 -0.060 0.000 0.643 277 G HN 0.601 nan 8.290 nan 0.000 0.522 278 T N 1.173 115.680 114.554 -0.078 0.000 2.831 278 T HA 0.287 4.606 4.350 -0.053 0.000 0.291 278 T C 1.422 176.070 174.700 -0.087 0.000 0.981 278 T CA 0.902 62.959 62.100 -0.073 0.000 1.174 278 T CB 1.090 69.901 68.868 -0.094 0.000 0.929 278 T HN 0.469 nan 8.240 nan 0.000 0.532 279 Q N 2.138 121.904 119.800 -0.057 0.000 2.391 279 Q HA 0.330 4.638 4.340 -0.053 0.000 0.211 279 Q C 0.025 175.986 176.000 -0.064 0.000 0.908 279 Q CA 0.494 56.257 55.803 -0.067 0.000 0.920 279 Q CB 0.502 29.205 28.738 -0.058 0.000 1.056 279 Q HN 0.545 nan 8.270 nan 0.000 0.523 280 L N 0.557 121.769 121.223 -0.018 0.000 2.482 280 L HA 0.457 4.765 4.340 -0.053 0.000 0.263 280 L C -1.250 175.718 176.870 0.163 0.000 0.957 280 L CA -0.859 54.000 54.840 0.031 0.000 0.836 280 L CB 2.355 44.381 42.059 -0.054 0.000 1.324 280 L HN -0.030 nan 8.230 nan 0.000 0.406 281 I N 2.579 123.285 120.570 0.227 0.000 2.291 281 I HA 0.203 4.342 4.170 -0.053 0.000 0.290 281 I C 0.121 176.455 176.117 0.361 0.000 1.050 281 I CA -0.194 61.270 61.300 0.273 0.000 1.245 281 I CB 0.554 38.707 38.000 0.255 0.000 1.405 281 I HN 0.433 nan 8.210 nan 0.000 0.478 282 H N 6.848 126.049 119.070 0.219 0.000 2.944 282 H HA 0.195 4.720 4.556 -0.052 0.000 0.278 282 H C 1.140 176.480 175.328 0.021 0.000 1.083 282 H CA 0.396 56.451 56.048 0.012 0.000 1.479 282 H CB 0.769 30.507 29.762 -0.041 0.000 1.486 282 H HN 0.589 nan 8.280 nan 0.000 0.493 283 R N 4.535 125.046 120.500 0.018 0.000 2.148 283 R HA -0.084 4.224 4.340 -0.053 0.000 0.227 283 R C 2.109 178.488 176.300 0.133 0.000 1.103 283 R CA 1.170 57.321 56.100 0.085 0.000 0.983 283 R CB 0.155 30.467 30.300 0.021 0.000 0.874 283 R HN 0.679 nan 8.270 nan 0.000 0.451 284 I N -1.204 119.509 120.570 0.239 0.000 3.081 284 I HA -0.027 4.111 4.170 -0.053 0.000 0.274 284 I C 0.888 177.077 176.117 0.121 0.000 1.178 284 I CA 1.378 62.783 61.300 0.175 0.000 1.460 284 I CB -0.216 37.880 38.000 0.160 0.000 1.137 284 I HN 0.125 nan 8.210 nan 0.000 0.443 285 E N 0.616 120.895 120.200 0.131 0.000 2.152 285 E HA -0.103 4.215 4.350 -0.053 0.000 0.192 285 E C 0.864 177.460 176.600 -0.006 0.000 0.983 285 E CA 0.517 56.863 56.400 -0.090 0.000 0.818 285 E CB 0.091 29.552 29.700 -0.398 0.000 0.758 285 E HN 0.473 nan 8.360 nan 0.000 0.467 286 C N 1.736 121.084 119.300 0.080 0.000 2.325 286 C HA 0.227 4.655 4.460 -0.053 0.000 0.347 286 C C -1.501 173.505 174.990 0.028 0.000 1.263 286 C CA -2.110 56.955 59.018 0.079 0.000 1.806 286 C CB 0.354 28.193 27.740 0.165 0.000 2.405 286 C HN 0.130 nan 8.230 nan 0.000 0.537 287 P HA -0.109 nan 4.420 nan 0.000 0.218 287 P C 0.251 177.411 177.300 -0.233 0.000 1.146 287 P CA 1.577 64.548 63.100 -0.215 0.000 0.813 287 P CB -0.066 31.396 31.700 -0.396 0.000 0.778 288 Y N -1.352 118.985 120.300 0.062 0.000 2.490 288 Y HA 0.226 4.744 4.550 -0.054 0.000 0.281 288 Y C 2.412 178.347 175.900 0.058 0.000 1.174 288 Y CA 0.163 58.297 58.100 0.056 0.000 1.295 288 Y CB -1.257 37.243 38.460 0.067 0.000 1.062 288 Y HN -0.079 nan 8.280 nan 0.000 0.522 289 G N 1.943 110.848 108.800 0.174 0.000 2.631 289 G HA2 -0.288 3.640 3.960 -0.053 0.000 0.219 289 G HA3 -0.288 3.640 3.960 -0.053 0.000 0.219 289 G C -0.456 174.510 174.900 0.109 0.000 1.214 289 G CA 1.117 46.301 45.100 0.140 0.000 0.785 289 G HN 0.275 nan 8.290 nan 0.000 0.596 290 P HA -0.059 nan 4.420 nan 0.000 0.216 290 P C 2.019 179.362 177.300 0.072 0.000 1.150 290 P CA 0.621 63.761 63.100 0.066 0.000 0.837 290 P CB -0.122 31.606 31.700 0.047 0.000 0.786 291 L N -0.524 120.755 121.223 0.094 0.000 2.046 291 L HA -0.119 4.189 4.340 -0.053 0.000 0.208 291 L C 2.132 179.004 176.870 0.004 0.000 1.077 291 L CA 1.793 56.679 54.840 0.076 0.000 0.747 291 L CB -1.224 40.922 42.059 0.145 0.000 0.896 291 L HN -0.197 nan 8.230 nan 0.000 0.432 292 V N 0.050 119.956 119.914 -0.013 0.000 2.287 292 V HA -0.279 3.809 4.120 -0.053 0.000 0.248 292 V C 2.697 178.781 176.094 -0.016 0.000 1.053 292 V CA 1.992 64.225 62.300 -0.112 0.000 1.027 292 V CB -0.753 31.046 31.823 -0.040 0.000 0.646 292 V HN 0.475 nan 8.190 nan 0.000 0.447 293 E N -0.017 120.226 120.200 0.071 0.000 2.085 293 E HA -0.237 4.081 4.350 -0.053 0.000 0.194 293 E C 2.191 178.864 176.600 0.122 0.000 0.994 293 E CA 1.357 57.841 56.400 0.139 0.000 0.801 293 E CB -0.264 29.513 29.700 0.128 0.000 0.743 293 E HN 0.714 nan 8.360 nan 0.000 0.453 294 E N 0.572 120.817 120.200 0.075 0.000 2.038 294 E HA -0.173 4.146 4.350 -0.053 0.000 0.195 294 E C 2.064 178.707 176.600 0.072 0.000 1.000 294 E CA 1.028 57.470 56.400 0.069 0.000 0.803 294 E CB 0.061 29.791 29.700 0.051 0.000 0.750 294 E HN 0.022 nan 8.360 nan 0.000 0.448 295 K N 0.415 120.834 120.400 0.031 0.000 2.155 295 K HA -0.097 4.191 4.320 -0.053 0.000 0.203 295 K C 2.154 178.799 176.600 0.076 0.000 1.052 295 K CA 0.445 56.748 56.287 0.026 0.000 0.948 295 K CB -0.346 32.111 32.500 -0.072 0.000 0.728 295 K HN 0.090 nan 8.250 nan 0.000 0.448 296 L N 2.229 123.484 121.223 0.054 0.000 2.027 296 L HA -0.151 4.157 4.340 -0.053 0.000 0.206 296 L C 1.508 178.506 176.870 0.214 0.000 1.074 296 L CA 1.918 56.814 54.840 0.093 0.000 0.745 296 L CB -0.707 41.359 42.059 0.012 0.000 0.898 296 L HN 0.073 nan 8.230 nan 0.000 0.433 297 D N -0.206 120.339 120.400 0.241 0.000 2.104 297 D HA -0.194 4.414 4.640 -0.053 0.000 0.194 297 D C 2.174 178.586 176.300 0.188 0.000 0.994 297 D CA 1.661 55.811 54.000 0.251 0.000 0.830 297 D CB -0.219 40.698 40.800 0.195 0.000 0.959 297 D HN 0.464 nan 8.370 nan 0.000 0.452 298 A N -0.026 122.893 122.820 0.166 0.000 1.877 298 A HA -0.163 4.125 4.320 -0.053 0.000 0.216 298 A C 2.198 179.895 177.584 0.187 0.000 1.186 298 A CA 1.474 53.596 52.037 0.141 0.000 0.620 298 A CB -1.244 17.828 19.000 0.121 0.000 0.822 298 A HN 0.406 nan 8.150 nan 0.000 0.443 299 W N 0.584 121.920 121.300 0.060 0.000 2.355 299 W HA -0.127 4.500 4.660 -0.055 0.000 0.309 299 W C 1.786 178.393 176.519 0.147 0.000 1.206 299 W CA 1.902 59.305 57.345 0.098 0.000 1.284 299 W CB -0.256 29.221 29.460 0.029 0.000 1.145 299 W HN 0.254 nan 8.180 nan 0.000 0.502 300 L N 0.401 121.778 121.223 0.255 0.000 2.093 300 L HA -0.156 4.153 4.340 -0.053 0.000 0.208 300 L C 2.677 179.535 176.870 -0.021 0.000 1.085 300 L CA 1.291 56.167 54.840 0.059 0.000 0.755 300 L CB -1.339 40.822 42.059 0.170 0.000 0.904 300 L HN 0.066 nan 8.230 nan 0.000 0.435 301 A N -0.481 122.353 122.820 0.023 0.000 2.070 301 A HA -0.164 4.124 4.320 -0.053 0.000 0.220 301 A C 2.270 179.798 177.584 -0.093 0.000 1.159 301 A CA 2.105 54.126 52.037 -0.027 0.000 0.656 301 A CB -0.727 18.275 19.000 0.002 0.000 0.800 301 A HN 0.430 nan 8.150 nan 0.000 0.453 302 T N -0.990 113.485 114.554 -0.131 0.000 3.043 302 T HA 0.085 4.403 4.350 -0.053 0.000 0.263 302 T C 0.328 174.752 174.700 -0.459 0.000 1.094 302 T CA 0.823 62.757 62.100 -0.277 0.000 1.127 302 T CB -0.201 68.465 68.868 -0.336 0.000 0.905 302 T HN 0.643 nan 8.240 nan 0.000 0.490 303 H N 1.031 119.862 119.070 -0.398 0.000 2.573 303 H HA 0.486 5.010 4.556 -0.054 0.000 0.351 303 H C 0.439 175.595 175.328 -0.287 0.000 1.163 303 H CA -0.669 55.129 56.048 -0.416 0.000 1.205 303 H CB 0.933 30.279 29.762 -0.693 0.000 1.605 303 H HN 0.062 nan 8.280 nan 0.000 0.525 304 T N -0.290 114.193 114.554 -0.119 0.000 2.868 304 T HA 0.053 4.371 4.350 -0.053 0.000 0.292 304 T C 1.606 176.245 174.700 -0.102 0.000 1.028 304 T CA -0.799 61.239 62.100 -0.104 0.000 1.059 304 T CB 0.757 69.573 68.868 -0.088 0.000 0.991 304 T HN 0.622 nan 8.240 nan 0.000 0.531 305 I N 1.231 121.751 120.570 -0.084 0.000 2.194 305 I HA -0.201 3.938 4.170 -0.053 0.000 0.246 305 I C 2.398 178.472 176.117 -0.070 0.000 1.093 305 I CA 2.335 63.592 61.300 -0.073 0.000 1.355 305 I CB -1.484 36.496 38.000 -0.034 0.000 1.046 305 I HN 0.889 nan 8.210 nan 0.000 0.413 306 A N 0.641 123.429 122.820 -0.053 0.000 1.908 306 A HA -0.247 4.041 4.320 -0.053 0.000 0.218 306 A C 2.147 179.703 177.584 -0.046 0.000 1.181 306 A CA 1.876 53.890 52.037 -0.038 0.000 0.627 306 A CB -0.676 18.308 19.000 -0.028 0.000 0.818 306 A HN 0.643 nan 8.150 nan 0.000 0.445 307 E N -0.495 119.668 120.200 -0.062 0.000 2.047 307 E HA -0.113 4.205 4.350 -0.053 0.000 0.191 307 E C 2.037 178.563 176.600 -0.124 0.000 0.987 307 E CA 1.297 57.664 56.400 -0.056 0.000 0.799 307 E CB -0.274 29.416 29.700 -0.016 0.000 0.752 307 E HN 0.384 nan 8.360 nan 0.000 0.449 308 V N 1.603 121.376 119.914 -0.234 0.000 2.287 308 V HA -0.292 3.797 4.120 -0.053 0.000 0.248 308 V C 2.141 178.015 176.094 -0.367 0.000 1.053 308 V CA 1.845 63.889 62.300 -0.428 0.000 1.027 308 V CB -0.425 31.097 31.823 -0.501 0.000 0.646 308 V HN 0.189 nan 8.190 nan 0.000 0.447 309 K N -0.287 120.012 120.400 -0.168 0.000 2.103 309 K HA -0.252 4.036 4.320 -0.053 0.000 0.207 309 K C 2.262 178.882 176.600 0.034 0.000 1.048 309 K CA 1.838 58.109 56.287 -0.026 0.000 0.930 309 K CB -0.182 32.321 32.500 0.006 0.000 0.716 309 K HN 0.580 nan 8.250 nan 0.000 0.444 310 E N 0.624 120.830 120.200 0.011 0.000 2.051 310 E HA -0.244 4.074 4.350 -0.053 0.000 0.192 310 E C 2.127 178.778 176.600 0.084 0.000 0.991 310 E CA 1.133 57.558 56.400 0.043 0.000 0.799 310 E CB 0.104 29.821 29.700 0.029 0.000 0.748 310 E HN 0.006 nan 8.360 nan 0.000 0.449 311 R N -0.147 120.408 120.500 0.092 0.000 2.073 311 R HA -0.081 4.227 4.340 -0.053 0.000 0.229 311 R C 1.981 178.471 176.300 0.316 0.000 1.120 311 R CA 1.318 57.527 56.100 0.182 0.000 0.967 311 R CB -0.688 29.755 30.300 0.239 0.000 0.862 311 R HN 0.201 nan 8.270 nan 0.000 0.436 312 F N 0.376 120.363 119.950 0.063 0.000 2.293 312 F HA 0.148 4.642 4.527 -0.055 0.000 0.300 312 F C 2.192 178.003 175.800 0.019 0.000 1.086 312 F CA 0.541 58.559 58.000 0.030 0.000 1.375 312 F CB -1.112 37.912 39.000 0.039 0.000 1.045 312 F HN 0.185 nan 8.300 nan 0.000 0.516 313 A N -0.020 122.927 122.820 0.212 0.000 1.897 313 A HA -0.159 4.129 4.320 -0.053 0.000 0.215 313 A C 2.146 179.780 177.584 0.083 0.000 1.181 313 A CA 1.371 53.478 52.037 0.118 0.000 0.620 313 A CB -0.658 18.396 19.000 0.090 0.000 0.821 313 A HN 0.377 nan 8.150 nan 0.000 0.443 314 E N -0.162 120.092 120.200 0.091 0.000 2.110 314 E HA -0.117 4.201 4.350 -0.053 0.000 0.193 314 E C 1.476 178.101 176.600 0.042 0.000 0.988 314 E CA 1.096 57.534 56.400 0.062 0.000 0.804 314 E CB -0.217 29.524 29.700 0.068 0.000 0.745 314 E HN 0.604 nan 8.360 nan 0.000 0.458 315 L N 0.415 121.668 121.223 0.049 0.000 2.592 315 L HA 0.093 4.402 4.340 -0.053 0.000 0.227 315 L C 0.387 177.234 176.870 -0.039 0.000 1.127 315 L CA -0.292 54.544 54.840 -0.006 0.000 0.884 315 L CB -0.250 41.791 42.059 -0.029 0.000 1.065 315 L HN 0.140 nan 8.230 nan 0.000 0.457 316 N N 1.573 120.266 118.700 -0.011 0.000 2.705 316 N HA -0.235 4.473 4.740 -0.053 0.000 0.255 316 N C -0.557 174.906 175.510 -0.078 0.000 1.008 316 N CA 0.443 53.478 53.050 -0.025 0.000 0.742 316 N CB -1.105 37.366 38.487 -0.025 0.000 0.906 316 N HN 0.326 nan 8.380 nan 0.000 0.541 317 I N 0.675 121.171 120.570 -0.124 0.000 2.312 317 I HA 0.371 4.509 4.170 -0.053 0.000 0.290 317 I C 1.008 177.063 176.117 -0.104 0.000 1.008 317 I CA -0.751 60.396 61.300 -0.254 0.000 1.226 317 I CB 1.216 38.778 38.000 -0.729 0.000 1.371 317 I HN 0.365 nan 8.210 nan 0.000 0.468 318 A N 6.586 129.369 122.820 -0.062 0.000 2.520 318 A HA 0.416 4.704 4.320 -0.053 0.000 0.245 318 A C 0.033 177.660 177.584 0.072 0.000 1.072 318 A CA -0.133 51.913 52.037 0.016 0.000 0.761 318 A CB -0.127 18.877 19.000 0.006 0.000 1.004 318 A HN 0.992 nan 8.150 nan 0.000 0.499 319 C N -0.251 119.129 119.300 0.134 0.000 3.312 319 C HA 0.965 5.393 4.460 -0.053 0.000 0.332 319 C C -0.425 174.654 174.990 0.148 0.000 1.340 319 C CA -0.103 59.032 59.018 0.194 0.000 1.265 319 C CB 0.923 28.887 27.740 0.373 0.000 1.563 319 C HN 2.340 nan 8.230 nan 0.000 0.471 320 A N 1.363 124.269 122.820 0.144 0.000 2.577 320 A HA 0.716 5.004 4.320 -0.053 0.000 0.297 320 A C -1.036 176.616 177.584 0.113 0.000 1.060 320 A CA -0.410 51.695 52.037 0.113 0.000 0.697 320 A CB 1.095 20.154 19.000 0.098 0.000 1.281 320 A HN 1.208 nan 8.150 nan 0.000 0.402 321 K N 1.536 121.992 120.400 0.092 0.000 2.401 321 K HA 0.371 4.659 4.320 -0.053 0.000 0.278 321 K C -0.409 176.250 176.600 0.099 0.000 1.018 321 K CA -0.206 56.135 56.287 0.091 0.000 0.981 321 K CB 0.487 33.025 32.500 0.063 0.000 0.933 321 K HN 0.470 nan 8.250 nan 0.000 0.477 322 V N 6.849 126.837 119.914 0.123 0.000 2.403 322 V HA 0.035 4.123 4.120 -0.053 0.000 0.265 322 V C 0.419 176.565 176.094 0.087 0.000 1.034 322 V CA -0.096 62.267 62.300 0.105 0.000 1.036 322 V CB -0.174 31.719 31.823 0.117 0.000 1.032 322 V HN 0.623 nan 8.190 nan 0.000 0.478 323 L N 5.550 126.809 121.223 0.060 0.000 2.380 323 L HA 0.332 4.641 4.340 -0.053 0.000 0.273 323 L C 1.072 177.956 176.870 0.023 0.000 1.138 323 L CA -0.192 54.669 54.840 0.034 0.000 0.832 323 L CB 1.043 43.109 42.059 0.012 0.000 1.124 323 L HN 0.734 nan 8.230 nan 0.000 0.454 324 T N -0.871 113.692 114.554 0.015 0.000 2.849 324 T HA 0.198 4.516 4.350 -0.053 0.000 0.284 324 T C 1.365 176.055 174.700 -0.017 0.000 1.004 324 T CA -0.932 61.173 62.100 0.008 0.000 1.021 324 T CB 1.627 70.504 68.868 0.014 0.000 1.013 324 T HN 0.258 nan 8.240 nan 0.000 0.527 325 V N 2.339 122.247 119.914 -0.011 0.000 2.278 325 V HA -0.105 3.983 4.120 -0.053 0.000 0.251 325 V C -0.403 175.665 176.094 -0.043 0.000 1.062 325 V CA 1.871 64.158 62.300 -0.020 0.000 1.038 325 V CB -1.721 30.104 31.823 0.003 0.000 0.646 325 V HN 0.823 nan 8.190 nan 0.000 0.447 326 P HA -0.090 nan 4.420 nan 0.000 0.228 326 P C 1.201 178.463 177.300 -0.062 0.000 1.151 326 P CA 1.000 64.076 63.100 -0.039 0.000 0.770 326 P CB -0.046 31.640 31.700 -0.023 0.000 0.786 327 E N -1.148 119.006 120.200 -0.078 0.000 2.474 327 E HA 0.076 4.394 4.350 -0.053 0.000 0.194 327 E C 1.638 178.123 176.600 -0.192 0.000 1.041 327 E CA 0.048 56.390 56.400 -0.097 0.000 0.874 327 E CB -0.200 29.462 29.700 -0.063 0.000 0.914 327 E HN 0.282 nan 8.360 nan 0.000 0.498 328 L N 0.781 121.833 121.223 -0.284 0.000 2.044 328 L HA -0.121 4.187 4.340 -0.053 0.000 0.205 328 L C 2.204 178.705 176.870 -0.616 0.000 1.075 328 L CA 1.237 55.686 54.840 -0.651 0.000 0.747 328 L CB -0.391 41.286 42.059 -0.636 0.000 0.903 328 L HN 0.113 nan 8.230 nan 0.000 0.435 329 E N 0.264 120.300 120.200 -0.274 0.000 2.118 329 E HA -0.195 4.123 4.350 -0.053 0.000 0.195 329 E C 2.080 178.648 176.600 -0.054 0.000 0.992 329 E CA 1.661 57.995 56.400 -0.109 0.000 0.804 329 E CB -0.015 29.658 29.700 -0.046 0.000 0.741 329 E HN 0.490 nan 8.360 nan 0.000 0.458 330 S N 0.334 115.990 115.700 -0.073 0.000 2.556 330 S HA -0.002 4.436 4.470 -0.053 0.000 0.216 330 S C 0.627 175.222 174.600 -0.008 0.000 0.970 330 S CA -0.493 57.693 58.200 -0.024 0.000 0.912 330 S CB -0.092 63.093 63.200 -0.025 0.000 0.790 330 S HN 0.097 nan 8.310 nan 0.000 0.504 331 N N 2.832 121.511 118.700 -0.035 0.000 2.483 331 N HA 0.102 4.810 4.740 -0.053 0.000 0.264 331 N C -1.904 173.681 175.510 0.125 0.000 1.197 331 N CA -1.136 51.938 53.050 0.040 0.000 0.927 331 N CB 1.210 39.721 38.487 0.040 0.000 1.065 331 N HN -0.019 nan 8.380 nan 0.000 0.461 332 P HA -0.181 nan 4.420 nan 0.000 0.216 332 P C 1.114 178.476 177.300 0.104 0.000 1.154 332 P CA 1.414 64.566 63.100 0.086 0.000 0.865 332 P CB 0.272 32.009 31.700 0.062 0.000 0.789 333 Q N -1.559 118.319 119.800 0.129 0.000 2.079 333 Q HA -0.182 4.126 4.340 -0.053 0.000 0.200 333 Q C 1.996 178.046 176.000 0.082 0.000 0.974 333 Q CA 1.731 57.585 55.803 0.085 0.000 0.840 333 Q CB -1.141 27.630 28.738 0.055 0.000 0.898 333 Q HN 0.240 nan 8.270 nan 0.000 0.430 334 Y N -0.946 119.367 120.300 0.022 0.000 2.128 334 Y HA -0.226 4.291 4.550 -0.055 0.000 0.284 334 Y C 2.244 178.160 175.900 0.027 0.000 1.154 334 Y CA 1.402 59.518 58.100 0.026 0.000 1.149 334 Y CB -0.497 37.980 38.460 0.028 0.000 0.976 334 Y HN -0.033 nan 8.280 nan 0.000 0.505 335 V N -0.356 119.673 119.914 0.192 0.000 2.261 335 V HA -0.351 3.737 4.120 -0.053 0.000 0.246 335 V C 2.496 178.635 176.094 0.076 0.000 1.047 335 V CA 1.870 64.238 62.300 0.113 0.000 1.015 335 V CB -1.424 30.449 31.823 0.083 0.000 0.642 335 V HN 0.465 nan 8.190 nan 0.000 0.446 336 A N -0.329 122.528 122.820 0.061 0.000 1.972 336 A HA -0.180 4.108 4.320 -0.053 0.000 0.219 336 A C 2.295 179.894 177.584 0.025 0.000 1.169 336 A CA 1.555 53.614 52.037 0.037 0.000 0.635 336 A CB -0.403 18.614 19.000 0.029 0.000 0.810 336 A HN 0.533 nan 8.150 nan 0.000 0.446 337 R N -0.804 119.706 120.500 0.016 0.000 2.317 337 R HA 0.115 4.423 4.340 -0.053 0.000 0.208 337 R C -0.454 175.852 176.300 0.010 0.000 0.914 337 R CA 0.357 56.453 56.100 -0.007 0.000 1.060 337 R CB 0.030 30.298 30.300 -0.053 0.000 1.015 337 R HN 0.598 nan 8.270 nan 0.000 0.498 338 E N 0.090 120.314 120.200 0.040 0.000 2.269 338 E HA -0.227 4.091 4.350 -0.053 0.000 0.223 338 E C 0.296 176.935 176.600 0.065 0.000 1.244 338 E CA 0.355 56.793 56.400 0.063 0.000 0.713 338 E CB -1.086 28.648 29.700 0.057 0.000 1.178 338 E HN 0.223 nan 8.360 nan 0.000 0.370 339 S N -0.545 115.186 115.700 0.052 0.000 2.402 339 S HA -0.048 4.390 4.470 -0.053 0.000 0.229 339 S C 1.017 175.691 174.600 0.124 0.000 1.021 339 S CA 0.756 58.967 58.200 0.017 0.000 0.974 339 S CB 0.167 63.251 63.200 -0.193 0.000 0.800 339 S HN 0.298 nan 8.310 nan 0.000 0.484 340 I N 0.826 121.513 120.570 0.195 0.000 2.378 340 I HA 0.376 4.515 4.170 -0.053 0.000 0.291 340 I C 0.137 176.355 176.117 0.167 0.000 0.992 340 I CA -0.217 61.202 61.300 0.199 0.000 1.154 340 I CB 2.098 40.223 38.000 0.208 0.000 1.315 340 I HN -0.037 nan 8.210 nan 0.000 0.448 341 T N 4.398 119.073 114.554 0.201 0.000 2.693 341 T HA 0.552 4.870 4.350 -0.053 0.000 0.278 341 T C -1.224 173.611 174.700 0.225 0.000 0.994 341 T CA -0.434 61.783 62.100 0.194 0.000 1.033 341 T CB 1.724 70.707 68.868 0.191 0.000 1.342 341 T HN 0.614 nan 8.240 nan 0.000 0.538 342 Q N -0.240 119.686 119.800 0.210 0.000 2.423 342 Q HA 0.643 4.951 4.340 -0.053 0.000 0.278 342 Q C -1.677 174.492 176.000 0.282 0.000 1.097 342 Q CA -0.890 54.979 55.803 0.109 0.000 0.809 342 Q CB 2.575 31.302 28.738 -0.017 0.000 1.391 342 Q HN 0.754 nan 8.270 nan 0.000 0.428 343 W N -0.597 120.700 121.300 -0.004 0.000 3.018 343 W HA 0.519 5.145 4.660 -0.056 0.000 0.352 343 W C -1.469 175.041 176.519 -0.015 0.000 1.230 343 W CA -0.887 56.450 57.345 -0.013 0.000 1.162 343 W CB 0.765 30.207 29.460 -0.029 0.000 1.483 343 W HN 0.216 nan 8.180 nan 0.000 0.584 344 Q N 2.205 122.105 119.800 0.166 0.000 2.257 344 Q HA 0.283 4.591 4.340 -0.053 0.000 0.255 344 Q C 0.598 176.671 176.000 0.121 0.000 0.920 344 Q CA -0.290 55.541 55.803 0.046 0.000 0.927 344 Q CB 1.647 30.423 28.738 0.062 0.000 1.229 344 Q HN 0.625 nan 8.270 nan 0.000 0.433 348 G N 0.724 109.531 108.800 0.013 0.000 2.149 348 G HA2 -0.298 3.630 3.960 -0.053 0.000 0.235 348 G HA3 -0.298 3.630 3.960 -0.053 0.000 0.235 348 G C -0.032 174.861 174.900 -0.011 0.000 1.018 348 G CA 0.054 45.158 45.100 0.007 0.000 0.728 348 G HN 0.541 nan 8.290 nan 0.000 0.508 349 R N -0.250 120.234 120.500 -0.028 0.000 2.598 349 R HA 0.613 4.921 4.340 -0.053 0.000 0.279 349 R C -0.053 176.185 176.300 -0.104 0.000 0.984 349 R CA -0.466 55.600 56.100 -0.055 0.000 0.999 349 R CB 0.982 31.249 30.300 -0.055 0.000 1.114 349 R HN 0.127 nan 8.270 nan 0.000 0.493 350 T N 1.158 115.640 114.554 -0.120 0.000 2.794 350 T HA 0.158 4.476 4.350 -0.053 0.000 0.296 350 T C -0.481 174.044 174.700 -0.292 0.000 0.949 350 T CA -0.149 61.842 62.100 -0.182 0.000 1.101 350 T CB 0.430 69.224 68.868 -0.123 0.000 0.905 350 T HN 0.469 nan 8.240 nan 0.000 0.516 351 C N 4.705 123.681 119.300 -0.539 0.000 2.456 351 C HA 0.723 5.151 4.460 -0.053 0.000 0.325 351 C C -0.216 174.224 174.990 -0.918 0.000 1.217 351 C CA -0.880 57.680 59.018 -0.764 0.000 1.687 351 C CB 0.617 27.709 27.740 -1.080 0.000 2.270 351 C HN 0.981 nan 8.230 nan 0.000 0.499 352 K N 3.260 123.311 120.400 -0.581 0.000 2.259 352 K HA 0.774 5.062 4.320 -0.053 0.000 0.252 352 K C -0.144 176.360 176.600 -0.160 0.000 0.936 352 K CA -0.032 56.059 56.287 -0.326 0.000 0.810 352 K CB 1.719 34.140 32.500 -0.133 0.000 1.143 352 K HN 1.110 nan 8.250 nan 0.000 0.427 353 G N 2.582 111.469 108.800 0.145 0.000 2.322 353 G HA2 0.221 4.149 3.960 -0.053 0.000 0.295 353 G HA3 0.221 4.149 3.960 -0.053 0.000 0.295 353 G C -3.230 171.901 174.900 0.385 0.000 1.369 353 G CA -0.982 44.328 45.100 0.350 0.000 0.821 353 G HN 0.373 nan 8.290 nan 0.000 0.536 354 P HA 0.145 nan 4.420 nan 0.000 0.269 354 P C 0.021 177.409 177.300 0.147 0.000 1.209 354 P CA -0.344 62.869 63.100 0.189 0.000 0.776 354 P CB 0.600 32.383 31.700 0.138 0.000 0.876 355 N N 1.940 120.709 118.700 0.115 0.000 2.285 355 N HA 0.094 4.802 4.740 -0.053 0.000 0.262 355 N C 0.477 176.013 175.510 0.042 0.000 1.299 355 N CA -0.195 52.897 53.050 0.070 0.000 0.930 355 N CB 0.114 38.645 38.487 0.073 0.000 1.157 355 N HN 0.143 nan 8.380 nan 0.000 0.532 359 K N 0.323 120.553 120.400 -0.284 0.000 2.292 359 K HA 0.486 4.774 4.320 -0.053 0.000 0.270 359 K C -0.745 175.687 176.600 -0.281 0.000 1.062 359 K CA -0.198 55.983 56.287 -0.176 0.000 0.916 359 K CB 0.268 32.713 32.500 -0.092 0.000 1.166 359 K HN 0.182 nan 8.250 nan 0.000 0.458 360 F N 2.317 122.191 119.950 -0.126 0.000 2.438 360 F HA 0.108 4.603 4.527 -0.053 0.000 0.356 360 F C 1.653 177.410 175.800 -0.070 0.000 1.099 360 F CA -0.370 57.551 58.000 -0.133 0.000 1.185 360 F CB 1.038 39.934 39.000 -0.173 0.000 1.115 360 F HN 0.425 nan 8.300 nan 0.000 0.526 361 K N 1.920 122.371 120.400 0.086 0.000 1.991 361 K HA -0.106 4.182 4.320 -0.053 0.000 0.207 361 K C 1.634 178.270 176.600 0.061 0.000 1.045 361 K CA 1.449 57.765 56.287 0.048 0.000 0.937 361 K CB -0.004 32.505 32.500 0.016 0.000 0.720 361 K HN 0.482 nan 8.250 nan 0.000 0.438 362 N N 0.572 119.311 118.700 0.063 0.000 2.207 362 N HA -0.063 4.645 4.740 -0.053 0.000 0.182 362 N C -0.259 175.278 175.510 0.045 0.000 1.020 362 N CA 0.900 53.976 53.050 0.043 0.000 0.858 362 N CB -0.028 38.476 38.487 0.028 0.000 0.991 362 N HN 0.183 nan 8.380 nan 0.000 0.427 363 N N 1.406 120.136 118.700 0.050 0.000 2.918 363 N HA 0.238 4.946 4.740 -0.053 0.000 0.270 363 N C -2.750 172.793 175.510 0.054 0.000 1.536 363 N CA -0.890 52.172 53.050 0.021 0.000 0.877 363 N CB 1.899 40.345 38.487 -0.068 0.000 1.190 363 N HN 0.178 nan 8.380 nan 0.000 0.492 364 P HA 0.059 nan 4.420 nan 0.000 0.269 364 P C 0.718 178.170 177.300 0.253 0.000 1.209 364 P CA 0.096 63.315 63.100 0.198 0.000 0.776 364 P CB 1.016 32.798 31.700 0.137 0.000 0.876 365 G N 1.876 110.871 108.800 0.326 0.000 2.634 365 G HA2 0.439 4.367 3.960 -0.053 0.000 0.255 365 G HA3 0.439 4.367 3.960 -0.053 0.000 0.255 365 G C -0.480 174.512 174.900 0.153 0.000 1.205 365 G CA -0.367 45.007 45.100 0.457 0.000 0.884 365 G HN 0.728 nan 8.290 nan 0.000 0.549 366 Q N -1.391 118.338 119.800 -0.118 0.000 2.482 366 Q HA 0.505 4.813 4.340 -0.053 0.000 0.286 366 Q C -1.483 174.377 176.000 -0.233 0.000 1.007 366 Q CA -0.979 54.649 55.803 -0.293 0.000 0.801 366 Q CB 1.563 29.994 28.738 -0.511 0.000 1.455 366 Q HN 0.413 nan 8.270 nan 0.000 0.398 367 I N 2.895 123.359 120.570 -0.178 0.000 2.301 367 I HA 0.183 4.321 4.170 -0.053 0.000 0.292 367 I C 0.485 176.531 176.117 -0.117 0.000 1.046 367 I CA -0.501 60.663 61.300 -0.226 0.000 1.282 367 I CB 0.290 38.071 38.000 -0.365 0.000 1.409 367 I HN 0.744 nan 8.210 nan 0.000 0.484 368 W N 6.095 127.281 121.300 -0.190 0.000 2.940 368 W HA 0.383 5.011 4.660 -0.052 0.000 0.297 368 W C 0.131 176.629 176.519 -0.034 0.000 1.149 368 W CA -0.272 57.007 57.345 -0.109 0.000 1.564 368 W CB 0.422 29.830 29.460 -0.087 0.000 1.010 368 W HN 0.338 nan 8.180 nan 0.000 0.578 369 R N 0.888 120.906 120.500 -0.803 0.000 2.584 369 R HA 0.423 4.731 4.340 -0.053 0.000 0.276 369 R C 0.282 176.303 176.300 -0.465 0.000 1.046 369 R CA -0.219 55.435 56.100 -0.744 0.000 0.906 369 R CB 2.017 31.416 30.300 -1.502 0.000 1.215 369 R HN 0.003 nan 8.270 nan 0.000 0.449 373 S N -0.235 115.500 115.700 0.058 0.000 2.624 373 S HA 0.276 4.714 4.470 -0.053 0.000 0.263 373 S C 0.328 174.919 174.600 -0.014 0.000 1.287 373 S CA -0.275 57.947 58.200 0.037 0.000 0.990 373 S CB 0.293 63.514 63.200 0.035 0.000 0.950 373 S HN 0.693 nan 8.310 nan 0.000 0.561 374 H N 1.134 120.118 119.070 -0.144 0.000 3.184 374 H HA 0.415 4.941 4.556 -0.052 0.000 0.274 374 H C 1.165 176.387 175.328 -0.177 0.000 0.962 374 H CA 1.368 57.288 56.048 -0.213 0.000 1.441 374 H CB -0.928 28.745 29.762 -0.149 0.000 1.518 374 H HN 1.220 nan 8.280 nan 0.000 0.539 378 T N 1.054 115.584 114.554 -0.039 0.000 2.635 378 T HA -0.195 4.123 4.350 -0.053 0.000 0.267 378 T C 2.128 176.794 174.700 -0.057 0.000 1.040 378 T CA 2.067 64.126 62.100 -0.068 0.000 1.156 378 T CB -0.048 68.756 68.868 -0.107 0.000 0.863 378 T HN 0.309 nan 8.240 nan 0.000 0.430 379 A N 1.370 124.164 122.820 -0.043 0.000 1.908 379 A HA 0.109 4.398 4.320 -0.053 0.000 0.218 379 A C 2.651 180.229 177.584 -0.009 0.000 1.181 379 A CA 2.020 54.039 52.037 -0.029 0.000 0.627 379 A CB -1.148 17.839 19.000 -0.021 0.000 0.818 379 A HN 0.535 nan 8.150 nan 0.000 0.445 380 A N -0.235 122.586 122.820 0.002 0.000 1.898 380 A HA -0.031 4.257 4.320 -0.053 0.000 0.216 380 A C 2.130 179.714 177.584 0.001 0.000 1.181 380 A CA 1.438 53.481 52.037 0.011 0.000 0.620 380 A CB -0.587 18.430 19.000 0.028 0.000 0.819 380 A HN 0.488 nan 8.150 nan 0.000 0.442 381 I N -0.252 120.312 120.570 -0.010 0.000 2.142 381 I HA -0.275 3.863 4.170 -0.053 0.000 0.240 381 I C 2.395 178.511 176.117 -0.002 0.000 1.078 381 I CA 1.275 62.563 61.300 -0.020 0.000 1.343 381 I CB -0.341 37.640 38.000 -0.030 0.000 1.046 381 I HN 0.285 nan 8.210 nan 0.000 0.405 382 L N 0.449 121.663 121.223 -0.015 0.000 2.083 382 L HA -0.229 4.079 4.340 -0.053 0.000 0.209 382 L C 2.625 179.579 176.870 0.140 0.000 1.083 382 L CA 1.335 56.183 54.840 0.013 0.000 0.752 382 L CB -0.601 41.374 42.059 -0.139 0.000 0.899 382 L HN 0.249 nan 8.230 nan 0.000 0.433 383 K N 0.859 121.304 120.400 0.075 0.000 2.009 383 K HA -0.220 4.069 4.320 -0.053 0.000 0.210 383 K C 1.767 178.400 176.600 0.055 0.000 1.049 383 K CA 2.040 58.369 56.287 0.070 0.000 0.929 383 K CB -0.156 32.365 32.500 0.036 0.000 0.714 383 K HN 0.378 nan 8.250 nan 0.000 0.440 384 N N 0.656 119.376 118.700 0.033 0.000 2.205 384 N HA -0.150 4.558 4.740 -0.053 0.000 0.186 384 N C 1.658 177.179 175.510 0.018 0.000 1.015 384 N CA 1.402 54.460 53.050 0.013 0.000 0.862 384 N CB -0.248 38.234 38.487 -0.009 0.000 0.986 384 N HN 0.446 nan 8.380 nan 0.000 0.429 385 I N -3.828 116.775 120.570 0.055 0.000 3.861 385 I HA 0.388 4.526 4.170 -0.053 0.000 0.329 385 I C 0.831 176.968 176.117 0.033 0.000 1.321 385 I CA 0.055 61.390 61.300 0.057 0.000 1.126 385 I CB 0.257 38.307 38.000 0.084 0.000 1.018 385 I HN 0.016 nan 8.210 nan 0.000 0.407 386 G N 0.526 109.339 108.800 0.020 0.000 2.168 386 G HA2 -0.255 3.673 3.960 -0.053 0.000 0.197 386 G HA3 -0.255 3.673 3.960 -0.053 0.000 0.197 386 G C -0.242 174.563 174.900 -0.159 0.000 0.997 386 G CA -0.476 44.574 45.100 -0.083 0.000 0.658 386 G HN 0.435 nan 8.290 nan 0.000 0.513 387 Y N 2.344 122.631 120.300 -0.022 0.000 2.319 387 Y HA 0.487 5.005 4.550 -0.053 0.000 0.328 387 Y C 1.404 177.293 175.900 -0.018 0.000 1.133 387 Y CA 0.330 58.418 58.100 -0.020 0.000 1.265 387 Y CB 1.176 39.623 38.460 -0.023 0.000 1.218 387 Y HN 0.366 nan 8.280 nan 0.000 0.508 388 S N 1.122 116.885 115.700 0.104 0.000 2.614 388 S HA 0.130 4.568 4.470 -0.053 0.000 0.265 388 S C 0.968 175.610 174.600 0.071 0.000 1.303 388 S CA -0.638 57.597 58.200 0.059 0.000 1.000 388 S CB 1.101 64.317 63.200 0.027 0.000 0.935 388 S HN 0.824 nan 8.310 nan 0.000 0.551 389 E N 0.784 121.008 120.200 0.039 0.000 2.097 389 E HA -0.244 4.074 4.350 -0.053 0.000 0.196 389 E C 1.894 178.509 176.600 0.025 0.000 1.000 389 E CA 1.643 58.059 56.400 0.027 0.000 0.804 389 E CB -0.282 29.427 29.700 0.014 0.000 0.740 389 E HN 0.792 nan 8.360 nan 0.000 0.454 390 N N 0.654 119.369 118.700 0.026 0.000 2.120 390 N HA -0.168 4.540 4.740 -0.053 0.000 0.188 390 N C 1.328 176.860 175.510 0.037 0.000 1.024 390 N CA 1.582 54.646 53.050 0.023 0.000 0.852 390 N CB 0.015 38.513 38.487 0.018 0.000 1.003 390 N HN 0.063 nan 8.380 nan 0.000 0.424 391 D N 0.188 120.631 120.400 0.072 0.000 2.116 391 D HA -0.158 4.450 4.640 -0.053 0.000 0.193 391 D C 1.965 178.307 176.300 0.070 0.000 0.998 391 D CA 1.059 55.133 54.000 0.125 0.000 0.836 391 D CB -0.294 40.681 40.800 0.292 0.000 0.951 391 D HN 0.428 nan 8.370 nan 0.000 0.449 392 I N 0.799 121.395 120.570 0.044 0.000 2.179 392 I HA -0.278 3.860 4.170 -0.053 0.000 0.242 392 I C 2.544 178.640 176.117 -0.036 0.000 1.088 392 I CA 1.022 62.305 61.300 -0.029 0.000 1.357 392 I CB -0.265 37.722 38.000 -0.023 0.000 1.051 392 I HN -0.019 nan 8.210 nan 0.000 0.409 393 Q N 0.549 120.339 119.800 -0.016 0.000 2.061 393 Q HA -0.268 4.040 4.340 -0.053 0.000 0.204 393 Q C 2.155 178.141 176.000 -0.024 0.000 0.984 393 Q CA 1.776 57.566 55.803 -0.022 0.000 0.846 393 Q CB -0.205 28.526 28.738 -0.012 0.000 0.902 393 Q HN 0.540 nan 8.270 nan 0.000 0.421 394 E N 0.513 120.706 120.200 -0.011 0.000 2.077 394 E HA -0.179 4.139 4.350 -0.053 0.000 0.193 394 E C 2.090 178.675 176.600 -0.025 0.000 0.989 394 E CA 0.812 57.206 56.400 -0.010 0.000 0.800 394 E CB -0.100 29.604 29.700 0.007 0.000 0.746 394 E HN 0.311 nan 8.360 nan 0.000 0.452 395 L N 0.451 121.651 121.223 -0.039 0.000 2.042 395 L HA -0.217 4.091 4.340 -0.053 0.000 0.210 395 L C 2.476 179.304 176.870 -0.071 0.000 1.076 395 L CA 0.870 55.669 54.840 -0.067 0.000 0.749 395 L CB -0.364 41.624 42.059 -0.119 0.000 0.893 395 L HN 0.070 nan 8.230 nan 0.000 0.432 396 V N -0.423 119.449 119.914 -0.071 0.000 2.261 396 V HA -0.286 3.803 4.120 -0.053 0.000 0.246 396 V C 2.683 178.741 176.094 -0.061 0.000 1.047 396 V CA 2.063 64.318 62.300 -0.075 0.000 1.015 396 V CB -0.594 31.185 31.823 -0.074 0.000 0.642 396 V HN 0.661 nan 8.190 nan 0.000 0.446 397 S N -0.263 115.409 115.700 -0.047 0.000 2.423 397 S HA -0.188 4.251 4.470 -0.053 0.000 0.231 397 S C 1.856 176.435 174.600 -0.035 0.000 1.014 397 S CA 1.220 59.397 58.200 -0.038 0.000 0.965 397 S CB -0.423 62.760 63.200 -0.029 0.000 0.785 397 S HN 0.609 nan 8.310 nan 0.000 0.495 398 K N 0.632 121.012 120.400 -0.034 0.000 2.486 398 K HA 0.158 4.446 4.320 -0.053 0.000 0.194 398 K C 1.264 177.844 176.600 -0.034 0.000 1.033 398 K CA 0.462 56.732 56.287 -0.029 0.000 1.004 398 K CB -0.376 32.111 32.500 -0.023 0.000 0.798 398 K HN 0.625 nan 8.250 nan 0.000 0.495 399 G N 1.348 110.120 108.800 -0.047 0.000 2.143 399 G HA2 -0.250 3.678 3.960 -0.053 0.000 0.248 399 G HA3 -0.250 3.678 3.960 -0.053 0.000 0.248 399 G C 0.566 175.435 174.900 -0.052 0.000 0.991 399 G CA 0.062 45.131 45.100 -0.052 0.000 0.689 399 G HN 0.268 nan 8.290 nan 0.000 0.522 400 L N -0.686 120.503 121.223 -0.058 0.000 2.554 400 L HA 0.593 4.901 4.340 -0.053 0.000 0.225 400 L C 1.381 178.197 176.870 -0.090 0.000 1.104 400 L CA 0.936 55.738 54.840 -0.063 0.000 0.866 400 L CB 0.085 42.109 42.059 -0.057 0.000 1.047 400 L HN 0.588 nan 8.230 nan 0.000 0.468 401 A N 0.079 122.836 122.820 -0.104 0.000 2.587 401 A HA 0.636 4.924 4.320 -0.053 0.000 0.293 401 A C -1.199 176.298 177.584 -0.145 0.000 1.087 401 A CA -0.548 51.411 52.037 -0.130 0.000 0.692 401 A CB 2.001 20.913 19.000 -0.147 0.000 1.291 401 A HN -0.045 nan 8.150 nan 0.000 0.407 402 K N 1.085 121.374 120.400 -0.186 0.000 2.443 402 K HA 0.637 4.925 4.320 -0.053 0.000 0.252 402 K C -0.431 176.039 176.600 -0.216 0.000 0.933 402 K CA -0.552 55.597 56.287 -0.230 0.000 0.792 402 K CB 1.846 34.124 32.500 -0.369 0.000 1.185 402 K HN 0.922 nan 8.250 nan 0.000 0.425 403 V N -0.100 119.714 119.914 -0.168 0.000 3.553 403 V HA 0.441 4.529 4.120 -0.053 0.000 0.287 403 V C 0.176 176.192 176.094 -0.129 0.000 1.111 403 V CA -0.672 61.551 62.300 -0.129 0.000 0.950 403 V CB 0.507 32.276 31.823 -0.088 0.000 1.243 403 V HN 0.819 nan 8.190 nan 0.000 0.443 404 E N 1.091 121.240 120.200 -0.084 0.000 2.437 404 E HA 0.033 4.351 4.350 -0.053 0.000 0.263 404 E C -0.499 176.061 176.600 -0.067 0.000 1.030 404 E CA -0.049 56.312 56.400 -0.065 0.000 0.934 404 E CB 0.139 29.820 29.700 -0.032 0.000 0.943 404 E HN 0.670 nan 8.360 nan 0.000 0.444 405 D N 0.000 120.366 120.400 -0.056 0.000 6.856 405 D HA 0.000 4.608 4.640 -0.053 0.000 0.175 405 D CA 0.000 53.973 54.000 -0.045 0.000 0.868 405 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 405 D HN 0.000 nan 8.370 nan 0.000 0.683