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 1xa3_1_A 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 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 0.000 176.845 176.870 -0.042 0.000 1.165 4 L CA 0.000 54.783 54.840 -0.096 0.000 0.813 4 L CB 0.000 41.899 42.059 -0.266 0.000 0.961 8 K N 2.285 122.691 120.400 0.009 0.000 2.285 8 K HA 0.561 4.881 4.320 -0.001 0.000 0.286 8 K C -0.903 175.761 176.600 0.106 0.000 1.072 8 K CA -0.276 55.999 56.287 -0.021 0.000 0.913 8 K CB 0.088 32.566 32.500 -0.037 0.000 1.067 8 K HN 0.476 nan 8.250 nan 0.000 0.479 9 F N 0.826 120.729 119.950 -0.078 0.000 2.741 9 F HA 0.618 5.144 4.527 -0.001 0.000 0.311 9 F C -0.375 175.398 175.800 -0.045 0.000 1.149 9 F CA -0.159 57.813 58.000 -0.046 0.000 0.930 9 F CB 0.605 39.593 39.000 -0.020 0.000 1.312 9 F HN 0.734 nan 8.300 nan 0.000 0.450 10 G N 1.336 110.133 108.800 -0.005 0.000 2.781 10 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.683 10 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.683 10 G C -2.370 172.360 174.900 -0.283 0.000 1.390 10 G CA -0.469 44.536 45.100 -0.158 0.000 0.850 10 G HN 0.769 nan 8.290 nan 0.000 0.557 11 P HA 0.011 nan 4.420 nan 0.000 0.226 11 P C 1.462 178.644 177.300 -0.198 0.000 1.153 11 P CA 1.116 63.999 63.100 -0.362 0.000 0.777 11 P CB 0.095 31.431 31.700 -0.607 0.000 0.794 12 L N -1.329 119.796 121.223 -0.163 0.000 2.769 12 L HA 0.350 4.690 4.340 -0.001 0.000 0.240 12 L C 0.911 177.707 176.870 -0.123 0.000 1.163 12 L CA -0.706 54.098 54.840 -0.059 0.000 0.962 12 L CB -0.295 41.817 42.059 0.089 0.000 1.258 12 L HN -0.185 nan 8.230 nan 0.000 0.513 13 A N 0.536 123.224 122.820 -0.220 0.000 2.598 13 A HA 0.294 4.614 4.320 -0.001 0.000 0.239 13 A C 1.515 179.021 177.584 -0.130 0.000 1.032 13 A CA 1.137 53.037 52.037 -0.228 0.000 0.760 13 A CB -0.300 18.569 19.000 -0.218 0.000 0.946 13 A HN 0.710 nan 8.150 nan 0.000 0.512 14 G N 0.713 109.442 108.800 -0.118 0.000 2.199 14 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.254 14 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.254 14 G C 0.142 175.010 174.900 -0.054 0.000 0.982 14 G CA 0.403 45.456 45.100 -0.078 0.000 0.632 14 G HN 1.627 nan 8.290 nan 0.000 0.529 15 L N 1.142 122.339 121.223 -0.043 0.000 2.349 15 L HA 0.746 5.086 4.340 -0.001 0.000 0.275 15 L C 0.708 177.558 176.870 -0.033 0.000 1.115 15 L CA -0.706 54.120 54.840 -0.023 0.000 0.820 15 L CB 0.924 42.993 42.059 0.017 0.000 1.135 15 L HN 0.290 nan 8.230 nan 0.000 0.445 16 R N 4.335 124.809 120.500 -0.044 0.000 2.265 16 R HA 0.669 5.009 4.340 -0.001 0.000 0.328 16 R C -1.844 174.413 176.300 -0.072 0.000 0.969 16 R CA -0.535 55.537 56.100 -0.046 0.000 0.832 16 R CB 0.951 31.223 30.300 -0.047 0.000 1.139 16 R HN 0.573 nan 8.270 nan 0.000 0.457 17 V N 5.062 124.933 119.914 -0.072 0.000 2.604 17 V HA 0.518 4.638 4.120 -0.001 0.000 0.305 17 V C -0.622 175.486 176.094 0.023 0.000 1.043 17 V CA -0.798 61.427 62.300 -0.125 0.000 0.888 17 V CB 2.045 33.658 31.823 -0.351 0.000 0.995 17 V HN 0.518 nan 8.190 nan 0.000 0.429 18 V N 4.770 124.744 119.914 0.099 0.000 2.735 18 V HA 0.663 4.783 4.120 -0.001 0.000 0.310 18 V C -0.860 175.422 176.094 0.314 0.000 1.061 18 V CA -0.623 61.800 62.300 0.206 0.000 0.913 18 V CB 1.762 33.737 31.823 0.252 0.000 1.005 18 V HN 0.827 nan 8.190 nan 0.000 0.428 19 F N 1.599 121.656 119.950 0.178 0.000 2.565 19 F HA 0.856 5.383 4.527 -0.001 0.000 0.313 19 F C -0.372 175.537 175.800 0.181 0.000 1.091 19 F CA -0.944 57.088 58.000 0.053 0.000 0.915 19 F CB 2.074 41.049 39.000 -0.041 0.000 1.208 19 F HN 0.363 nan 8.300 nan 0.000 0.453 20 S N 2.534 118.402 115.700 0.280 0.000 2.498 20 S HA 0.905 5.375 4.470 -0.001 0.000 0.317 20 S C -0.388 174.403 174.600 0.318 0.000 1.090 20 S CA 0.358 58.745 58.200 0.311 0.000 1.089 20 S CB 0.476 63.937 63.200 0.435 0.000 0.997 20 S HN 1.788 nan 8.310 nan 0.000 0.470 21 G N 3.139 112.162 108.800 0.371 0.000 2.321 21 G HA2 0.396 4.355 3.960 -0.001 0.000 0.298 21 G HA3 0.396 4.355 3.960 -0.001 0.000 0.298 21 G C -1.466 173.619 174.900 0.309 0.000 1.385 21 G CA -0.243 45.025 45.100 0.279 0.000 0.856 21 G HN 1.288 nan 8.290 nan 0.000 0.584 22 I N -3.974 116.711 120.570 0.192 0.000 3.174 22 I HA 0.914 5.083 4.170 -0.001 0.000 0.313 22 I C 0.462 176.624 176.117 0.075 0.000 1.155 22 I CA -0.867 60.545 61.300 0.187 0.000 0.977 22 I CB 2.157 40.261 38.000 0.174 0.000 1.248 22 I HN 0.760 nan 8.210 nan 0.000 0.453 23 E N 0.543 120.786 120.200 0.072 0.000 3.045 23 E HA -0.272 4.077 4.350 -0.001 0.000 0.350 23 E C 0.596 177.171 176.600 -0.042 0.000 1.445 23 E CA 2.142 58.546 56.400 0.006 0.000 1.442 23 E CB -1.040 28.631 29.700 -0.049 0.000 1.762 23 E HN 0.807 nan 8.360 nan 0.000 0.524 24 I N 0.439 120.931 120.570 -0.131 0.000 2.962 24 I HA 0.052 4.222 4.170 -0.001 0.000 0.246 24 I C 2.460 178.441 176.117 -0.226 0.000 1.091 24 I CA 0.826 61.997 61.300 -0.215 0.000 1.469 24 I CB -0.426 37.305 38.000 -0.447 0.000 1.324 24 I HN 0.472 nan 8.210 nan 0.000 0.461 25 A N 1.420 124.100 122.820 -0.234 0.000 1.851 25 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 25 A C 2.340 179.852 177.584 -0.120 0.000 1.195 25 A CA 2.380 54.307 52.037 -0.183 0.000 0.622 25 A CB -1.632 17.274 19.000 -0.157 0.000 0.831 25 A HN 0.473 nan 8.150 nan 0.000 0.444 26 G N -0.324 108.397 108.800 -0.132 0.000 2.433 26 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.216 26 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.216 26 G C -0.268 174.402 174.900 -0.384 0.000 1.186 26 G CA 1.263 46.261 45.100 -0.170 0.000 0.779 26 G HN 0.503 nan 8.290 nan 0.000 0.543 27 P HA -0.102 nan 4.420 nan 0.000 0.216 27 P C 1.518 178.412 177.300 -0.677 0.000 1.150 27 P CA 0.557 63.095 63.100 -0.936 0.000 0.837 27 P CB -0.098 31.330 31.700 -0.452 0.000 0.786 28 F N 0.908 120.587 119.950 -0.452 0.000 2.134 28 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 28 F C 2.191 177.807 175.800 -0.308 0.000 1.097 28 F CA 1.538 59.353 58.000 -0.309 0.000 1.264 28 F CB -0.944 37.930 39.000 -0.211 0.000 1.001 28 F HN -0.135 nan 8.300 nan 0.000 0.479 29 A N 0.232 122.904 122.820 -0.247 0.000 1.883 29 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 29 A C 2.497 179.953 177.584 -0.212 0.000 1.186 29 A CA 1.864 53.756 52.037 -0.242 0.000 0.624 29 A CB -1.795 17.145 19.000 -0.100 0.000 0.822 29 A HN 0.512 nan 8.150 nan 0.000 0.444 30 G N -1.234 107.344 108.800 -0.369 0.000 2.394 30 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.215 30 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.215 30 G C 1.156 176.000 174.900 -0.094 0.000 1.165 30 G CA 0.728 45.706 45.100 -0.205 0.000 0.784 30 G HN 0.528 nan 8.290 nan 0.000 0.535 34 A N 0.498 123.372 122.820 0.090 0.000 1.969 34 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 34 A C 1.920 179.614 177.584 0.184 0.000 1.169 34 A CA 1.759 53.893 52.037 0.161 0.000 0.635 34 A CB -0.425 18.667 19.000 0.154 0.000 0.810 34 A HN 0.344 nan 8.150 nan 0.000 0.445 35 E N -0.940 119.242 120.200 -0.029 0.000 2.160 35 E HA -0.196 4.154 4.350 -0.001 0.000 0.195 35 E C 0.747 177.621 176.600 0.457 0.000 0.991 35 E CA 0.998 57.436 56.400 0.064 0.000 0.810 35 E CB -0.172 29.395 29.700 -0.221 0.000 0.742 35 E HN 0.920 nan 8.360 nan 0.000 0.466 36 W N -0.297 121.081 121.300 0.131 0.000 3.102 36 W HA 0.398 5.057 4.660 -0.001 0.000 0.401 36 W C 1.110 177.498 176.519 -0.217 0.000 1.070 36 W CA 0.253 57.607 57.345 0.014 0.000 1.921 36 W CB 0.323 29.729 29.460 -0.091 0.000 1.118 36 W HN 0.194 nan 8.180 nan 0.000 0.647 37 G N -0.355 108.355 108.800 -0.150 0.000 2.211 37 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.201 37 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.201 37 G C 0.540 175.189 174.900 -0.418 0.000 0.997 37 G CA -0.320 44.226 45.100 -0.923 0.000 0.652 37 G HN 0.366 nan 8.290 nan 0.000 0.500 38 A N 0.260 123.035 122.820 -0.074 0.000 2.346 38 A HA 0.589 4.908 4.320 -0.001 0.000 0.252 38 A C 0.514 178.149 177.584 0.086 0.000 1.089 38 A CA 0.626 52.672 52.037 0.016 0.000 0.797 38 A CB 0.349 19.426 19.000 0.128 0.000 1.047 38 A HN 0.581 nan 8.150 nan 0.000 0.494 39 E N 0.979 121.223 120.200 0.073 0.000 2.052 39 E HA 0.437 4.786 4.350 -0.001 0.000 0.283 39 E C -1.389 175.317 176.600 0.176 0.000 1.071 39 E CA -0.233 56.259 56.400 0.153 0.000 0.851 39 E CB 0.401 30.111 29.700 0.017 0.000 1.066 39 E HN 0.336 nan 8.360 nan 0.000 0.396 40 V N 6.825 126.936 119.914 0.328 0.000 2.487 40 V HA 0.379 4.498 4.120 -0.001 0.000 0.298 40 V C 0.022 176.311 176.094 0.325 0.000 1.028 40 V CA -0.708 61.758 62.300 0.276 0.000 0.860 40 V CB 1.577 33.573 31.823 0.289 0.000 0.991 40 V HN 0.641 nan 8.190 nan 0.000 0.427 41 I N 4.193 124.872 120.570 0.182 0.000 2.339 41 I HA 0.300 4.470 4.170 -0.001 0.000 0.290 41 I C -0.859 175.195 176.117 -0.105 0.000 0.994 41 I CA -0.334 61.032 61.300 0.111 0.000 1.191 41 I CB 1.341 39.372 38.000 0.051 0.000 1.343 41 I HN 0.701 nan 8.210 nan 0.000 0.458 42 W N 9.475 130.526 121.300 -0.414 0.000 2.342 42 W HA 0.482 5.142 4.660 -0.001 0.000 0.310 42 W C -0.838 175.406 176.519 -0.459 0.000 1.128 42 W CA -1.331 55.489 57.345 -0.875 0.000 1.322 42 W CB 0.304 29.504 29.460 -0.433 0.000 1.251 42 W HN 0.263 nan 8.180 nan 0.000 0.439 43 I N 6.765 127.197 120.570 -0.231 0.000 2.371 43 I HA 0.157 4.326 4.170 -0.001 0.000 0.290 43 I C 0.426 176.430 176.117 -0.188 0.000 1.028 43 I CA -0.179 61.021 61.300 -0.167 0.000 1.345 43 I CB 0.821 38.787 38.000 -0.057 0.000 1.407 43 I HN 0.329 nan 8.210 nan 0.000 0.501 44 E N 4.990 125.013 120.200 -0.295 0.000 2.281 44 E HA 0.369 4.719 4.350 -0.001 0.000 0.262 44 E C -0.697 175.782 176.600 -0.202 0.000 0.933 44 E CA -1.005 55.238 56.400 -0.261 0.000 0.809 44 E CB 1.472 30.892 29.700 -0.466 0.000 1.242 44 E HN 0.486 nan 8.360 nan 0.000 0.418 45 N N 0.069 118.614 118.700 -0.259 0.000 2.260 45 N HA -0.024 4.715 4.740 -0.001 0.000 0.230 45 N C 0.825 176.125 175.510 -0.350 0.000 1.323 45 N CA 0.105 52.893 53.050 -0.437 0.000 0.897 45 N CB 0.789 38.730 38.487 -0.909 0.000 1.146 45 N HN 0.158 nan 8.380 nan 0.000 0.460 46 V N 0.200 119.827 119.914 -0.478 0.000 2.374 46 V HA -0.018 4.102 4.120 -0.001 0.000 0.241 46 V C 1.851 177.785 176.094 -0.268 0.000 1.034 46 V CA 1.775 63.880 62.300 -0.324 0.000 1.037 46 V CB -0.604 31.052 31.823 -0.279 0.000 0.682 46 V HN 0.782 nan 8.190 nan 0.000 0.463 47 A N -0.761 121.842 122.820 -0.361 0.000 2.238 47 A HA 0.271 4.590 4.320 -0.001 0.000 0.210 47 A C 0.488 178.244 177.584 0.286 0.000 1.179 47 A CA 0.101 52.131 52.037 -0.011 0.000 0.827 47 A CB -0.178 18.912 19.000 0.149 0.000 0.856 47 A HN 0.761 nan 8.150 nan 0.000 0.488 48 W N -3.744 117.635 121.300 0.131 0.000 3.075 48 W HA 0.774 5.434 4.660 -0.001 0.000 0.334 48 W C -0.343 176.192 176.519 0.026 0.000 1.243 48 W CA -0.745 56.659 57.345 0.099 0.000 1.170 48 W CB 0.695 30.179 29.460 0.040 0.000 1.452 48 W HN 0.102 nan 8.180 nan 0.000 0.572 49 A N 0.902 123.742 122.820 0.034 0.000 2.282 49 A HA 0.497 4.816 4.320 -0.001 0.000 0.324 49 A C -0.591 176.971 177.584 -0.036 0.000 1.119 49 A CA -0.559 51.233 52.037 -0.408 0.000 0.880 49 A CB 0.718 19.370 19.000 -0.580 0.000 1.294 49 A HN 0.701 nan 8.150 nan 0.000 0.493 50 D N 0.443 120.819 120.400 -0.040 0.000 2.487 50 D HA 0.036 4.676 4.640 -0.001 0.000 0.243 50 D C 1.633 178.036 176.300 0.172 0.000 1.154 50 D CA 0.988 55.098 54.000 0.183 0.000 0.876 50 D CB 0.848 41.906 40.800 0.429 0.000 1.161 50 D HN 0.544 nan 8.370 nan 0.000 0.478 51 T N 1.850 116.503 114.554 0.164 0.000 3.025 51 T HA -0.185 4.165 4.350 -0.001 0.000 0.270 51 T C 2.056 176.834 174.700 0.129 0.000 1.126 51 T CA 0.142 62.319 62.100 0.128 0.000 1.105 51 T CB -0.124 68.805 68.868 0.102 0.000 0.884 51 T HN 0.414 nan 8.240 nan 0.000 0.522 52 I N 1.817 122.482 120.570 0.158 0.000 2.335 52 I HA -0.119 4.050 4.170 -0.001 0.000 0.251 52 I C 2.480 178.697 176.117 0.166 0.000 1.129 52 I CA 1.068 62.464 61.300 0.160 0.000 1.402 52 I CB -0.297 37.795 38.000 0.154 0.000 1.069 52 I HN 0.159 nan 8.210 nan 0.000 0.424 53 R N -0.786 119.820 120.500 0.177 0.000 2.241 53 R HA -0.072 4.268 4.340 -0.001 0.000 0.224 53 R C 2.106 178.479 176.300 0.122 0.000 1.101 53 R CA 1.102 57.297 56.100 0.158 0.000 0.995 53 R CB -0.350 30.037 30.300 0.144 0.000 0.870 53 R HN 0.283 nan 8.270 nan 0.000 0.463 54 V N 1.185 121.166 119.914 0.111 0.000 2.626 54 V HA -0.162 3.958 4.120 -0.001 0.000 0.252 54 V C 0.998 177.151 176.094 0.097 0.000 1.067 54 V CA 1.267 63.623 62.300 0.093 0.000 1.081 54 V CB -0.386 31.485 31.823 0.080 0.000 0.686 54 V HN 0.294 nan 8.190 nan 0.000 0.468 55 Q N 1.029 120.900 119.800 0.119 0.000 2.311 55 Q HA 0.099 4.439 4.340 -0.001 0.000 0.272 55 Q C -1.310 174.764 176.000 0.124 0.000 1.012 55 Q CA -1.315 54.567 55.803 0.132 0.000 0.891 55 Q CB 0.430 29.278 28.738 0.184 0.000 1.201 55 Q HN 0.279 nan 8.270 nan 0.000 0.391 56 P HA -0.062 nan 4.420 nan 0.000 0.225 56 P C -0.073 177.280 177.300 0.088 0.000 1.156 56 P CA 1.175 64.327 63.100 0.087 0.000 0.787 56 P CB 0.665 32.407 31.700 0.069 0.000 0.802 57 N N -2.723 116.049 118.700 0.119 0.000 2.354 57 N HA 0.001 4.741 4.740 -0.001 0.000 0.253 57 N C 1.468 177.077 175.510 0.166 0.000 1.096 57 N CA -0.314 52.804 53.050 0.114 0.000 0.820 57 N CB -0.711 37.834 38.487 0.097 0.000 1.610 57 N HN -0.171 nan 8.380 nan 0.000 0.501 58 Y N 3.430 123.783 120.300 0.088 0.000 2.102 58 Y HA -0.110 4.440 4.550 -0.000 0.000 0.280 58 Y C -1.169 174.795 175.900 0.108 0.000 1.178 58 Y CA 1.831 59.992 58.100 0.102 0.000 1.146 58 Y CB -1.109 37.410 38.460 0.098 0.000 0.968 58 Y HN 0.079 nan 8.280 nan 0.000 0.504 59 P HA -0.168 nan 4.420 nan 0.000 0.219 59 P C 1.309 178.566 177.300 -0.072 0.000 1.146 59 P CA 1.669 64.700 63.100 -0.115 0.000 0.808 59 P CB -0.141 31.589 31.700 0.050 0.000 0.779 60 Q N -0.918 118.908 119.800 0.043 0.000 2.170 60 Q HA -0.138 4.202 4.340 -0.001 0.000 0.203 60 Q C 2.056 178.200 176.000 0.240 0.000 0.976 60 Q CA 1.063 56.964 55.803 0.164 0.000 0.858 60 Q CB -0.903 27.948 28.738 0.189 0.000 0.907 60 Q HN 0.305 nan 8.270 nan 0.000 0.433 61 L N 0.482 121.771 121.223 0.111 0.000 2.102 61 L HA -0.033 4.307 4.340 -0.001 0.000 0.202 61 L C 2.142 178.859 176.870 -0.254 0.000 1.076 61 L CA 2.032 56.870 54.840 -0.003 0.000 0.761 61 L CB -0.615 41.473 42.059 0.050 0.000 0.921 61 L HN 0.134 nan 8.230 nan 0.000 0.444 62 S N -1.369 114.052 115.700 -0.465 0.000 2.561 62 S HA 0.075 4.544 4.470 -0.001 0.000 0.225 62 S C 1.482 175.862 174.600 -0.366 0.000 0.977 62 S CA 0.035 57.957 58.200 -0.463 0.000 0.926 62 S CB -0.248 62.507 63.200 -0.742 0.000 0.769 62 S HN 0.458 nan 8.310 nan 0.000 0.533 63 R N 1.399 121.701 120.500 -0.330 0.000 2.600 63 R HA 0.237 4.577 4.340 -0.001 0.000 0.392 63 R C 0.106 176.276 176.300 -0.218 0.000 1.032 63 R CA -0.187 55.700 56.100 -0.355 0.000 1.139 63 R CB 0.239 30.250 30.300 -0.481 0.000 1.400 63 R HN 0.666 nan 8.270 nan 0.000 0.566 64 R N 0.794 121.150 120.500 -0.239 0.000 2.738 64 R HA 0.100 4.440 4.340 -0.001 0.000 0.268 64 R C -0.275 175.830 176.300 -0.325 0.000 1.062 64 R CA -0.154 55.765 56.100 -0.302 0.000 1.158 64 R CB 0.215 30.232 30.300 -0.471 0.000 1.046 64 R HN -0.133 nan 8.270 nan 0.000 0.493 65 N N -0.961 117.435 118.700 -0.508 0.000 2.800 65 N HA -0.158 4.581 4.740 -0.001 0.000 0.250 65 N C -1.127 174.235 175.510 -0.248 0.000 1.078 65 N CA 1.255 53.946 53.050 -0.598 0.000 0.804 65 N CB -1.075 37.321 38.487 -0.153 0.000 1.135 65 N HN 0.539 nan 8.380 nan 0.000 0.565 66 L N -0.059 121.025 121.223 -0.231 0.000 2.334 66 L HA 0.441 4.781 4.340 -0.001 0.000 0.272 66 L C 0.345 177.145 176.870 -0.117 0.000 1.020 66 L CA -0.777 54.056 54.840 -0.011 0.000 0.812 66 L CB 1.196 43.343 42.059 0.147 0.000 1.264 66 L HN 0.105 nan 8.230 nan 0.000 0.439 67 H N 0.390 119.593 119.070 0.221 0.000 2.463 67 H HA 0.612 5.168 4.556 -0.001 0.000 0.332 67 H C -0.355 175.061 175.328 0.148 0.000 1.127 67 H CA -0.474 55.680 56.048 0.176 0.000 1.238 67 H CB 1.679 31.539 29.762 0.163 0.000 1.478 67 H HN 0.649 nan 8.280 nan 0.000 0.499 68 A N 3.093 126.012 122.820 0.165 0.000 2.287 68 A HA 0.500 4.819 4.320 -0.001 0.000 0.317 68 A C -1.248 176.290 177.584 -0.077 0.000 1.220 68 A CA -0.572 51.444 52.037 -0.035 0.000 0.835 68 A CB 0.291 19.200 19.000 -0.152 0.000 1.180 68 A HN 0.519 nan 8.150 nan 0.000 0.500 69 L N 2.757 123.898 121.223 -0.138 0.000 2.333 69 L HA 0.743 5.083 4.340 -0.001 0.000 0.280 69 L C -0.129 176.632 176.870 -0.181 0.000 1.004 69 L CA 0.050 54.812 54.840 -0.129 0.000 0.820 69 L CB 2.001 44.007 42.059 -0.089 0.000 1.247 69 L HN 0.492 nan 8.230 nan 0.000 0.416 70 S N 5.692 121.290 115.700 -0.169 0.000 2.566 70 S HA 0.818 5.288 4.470 -0.001 0.000 0.324 70 S C -1.262 173.226 174.600 -0.187 0.000 1.081 70 S CA -0.460 57.635 58.200 -0.174 0.000 1.105 70 S CB 0.298 63.378 63.200 -0.201 0.000 0.981 70 S HN 0.690 nan 8.310 nan 0.000 0.464 71 L N 5.136 126.244 121.223 -0.192 0.000 2.565 71 L HA 0.525 4.864 4.340 -0.001 0.000 0.261 71 L C -1.207 175.532 176.870 -0.219 0.000 0.932 71 L CA -0.351 54.372 54.840 -0.195 0.000 0.878 71 L CB 2.022 43.976 42.059 -0.175 0.000 1.333 71 L HN 0.625 nan 8.230 nan 0.000 0.409 72 N N 4.808 123.385 118.700 -0.205 0.000 2.448 72 N HA 0.196 4.935 4.740 -0.001 0.000 0.250 72 N C 1.017 176.375 175.510 -0.253 0.000 1.136 72 N CA -0.148 52.785 53.050 -0.194 0.000 0.953 72 N CB 0.478 38.887 38.487 -0.130 0.000 1.251 72 N HN 0.763 nan 8.380 nan 0.000 0.502 73 I N -0.440 119.847 120.570 -0.472 0.000 3.291 73 I HA 0.076 4.246 4.170 -0.001 0.000 0.279 73 I C 0.064 175.712 176.117 -0.781 0.000 1.294 73 I CA 0.624 61.490 61.300 -0.723 0.000 1.428 73 I CB -0.211 37.005 38.000 -1.306 0.000 1.070 73 I HN 0.100 nan 8.210 nan 0.000 0.478 74 F N 1.414 121.219 119.950 -0.241 0.000 2.717 74 F HA 0.366 4.893 4.527 -0.001 0.000 0.295 74 F C 1.173 176.907 175.800 -0.110 0.000 1.117 74 F CA 0.051 57.933 58.000 -0.196 0.000 1.361 74 F CB 0.159 39.023 39.000 -0.227 0.000 1.112 74 F HN -0.086 nan 8.300 nan 0.000 0.594 75 K N 1.157 121.578 120.400 0.036 0.000 2.323 75 K HA 0.206 4.526 4.320 -0.001 0.000 0.259 75 K C -0.405 176.194 176.600 -0.001 0.000 0.947 75 K CA -0.319 55.984 56.287 0.026 0.000 0.819 75 K CB 0.914 33.428 32.500 0.022 0.000 1.109 75 K HN -0.034 nan 8.250 nan 0.000 0.429 76 D N 2.744 123.151 120.400 0.012 0.000 3.740 76 D HA -0.285 4.355 4.640 -0.001 0.000 0.147 76 D C 0.787 177.092 176.300 0.008 0.000 0.885 76 D CA 1.774 55.781 54.000 0.011 0.000 1.051 76 D CB -0.251 40.553 40.800 0.007 0.000 0.480 76 D HN 0.730 nan 8.370 nan 0.000 0.469 77 E N 0.554 120.758 120.200 0.006 0.000 2.274 77 E HA 0.133 4.483 4.350 -0.001 0.000 0.194 77 E C 2.038 178.628 176.600 -0.016 0.000 0.996 77 E CA 1.045 57.457 56.400 0.019 0.000 0.840 77 E CB -0.446 29.273 29.700 0.032 0.000 0.772 77 E HN 0.500 nan 8.360 nan 0.000 0.491 78 G N 0.968 109.738 108.800 -0.052 0.000 2.418 78 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.217 78 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.217 78 G C 1.571 176.425 174.900 -0.078 0.000 1.158 78 G CA 0.776 45.819 45.100 -0.094 0.000 0.771 78 G HN 0.170 nan 8.290 nan 0.000 0.545 79 R N 0.524 120.991 120.500 -0.056 0.000 2.081 79 R HA -0.075 4.265 4.340 -0.001 0.000 0.235 79 R C 2.429 178.731 176.300 0.002 0.000 1.131 79 R CA 1.767 57.850 56.100 -0.028 0.000 0.960 79 R CB -0.354 29.939 30.300 -0.012 0.000 0.856 79 R HN 0.539 nan 8.270 nan 0.000 0.436 80 E N -0.250 119.954 120.200 0.007 0.000 2.077 80 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 80 E C 1.710 178.332 176.600 0.036 0.000 0.989 80 E CA 1.253 57.667 56.400 0.022 0.000 0.800 80 E CB -0.094 29.647 29.700 0.069 0.000 0.746 80 E HN 0.474 nan 8.360 nan 0.000 0.452 81 A N 0.581 123.426 122.820 0.042 0.000 1.898 81 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 81 A C 1.977 179.531 177.584 -0.050 0.000 1.181 81 A CA 1.133 53.172 52.037 0.003 0.000 0.620 81 A CB -0.846 17.988 19.000 -0.275 0.000 0.819 81 A HN 0.517 nan 8.150 nan 0.000 0.442 82 F N 0.857 120.685 119.950 -0.205 0.000 2.095 82 F HA -0.157 4.370 4.527 -0.001 0.000 0.298 82 F C 1.813 177.443 175.800 -0.283 0.000 1.104 82 F CA 1.807 59.654 58.000 -0.257 0.000 1.232 82 F CB -0.351 38.458 39.000 -0.318 0.000 0.987 82 F HN 0.135 nan 8.300 nan 0.000 0.475 83 L N -0.024 120.902 121.223 -0.496 0.000 2.141 83 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 83 L C 2.412 178.937 176.870 -0.575 0.000 1.094 83 L CA 1.392 55.764 54.840 -0.780 0.000 0.763 83 L CB -0.706 40.764 42.059 -0.980 0.000 0.908 83 L HN 0.103 nan 8.230 nan 0.000 0.437 84 K N 0.666 120.896 120.400 -0.283 0.000 2.057 84 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 84 K C 0.992 177.513 176.600 -0.132 0.000 1.049 84 K CA 0.796 57.027 56.287 -0.092 0.000 0.931 84 K CB -0.398 32.128 32.500 0.043 0.000 0.714 84 K HN -0.025 nan 8.250 nan 0.000 0.440 88 T N -0.673 113.847 114.554 -0.057 0.000 3.182 88 T HA 0.235 4.585 4.350 -0.001 0.000 0.277 88 T C 0.325 174.992 174.700 -0.054 0.000 1.013 88 T CA -0.194 61.877 62.100 -0.048 0.000 0.900 88 T CB 0.437 69.277 68.868 -0.046 0.000 1.098 88 T HN -0.172 nan 8.240 nan 0.000 0.543 89 T N 2.451 116.966 114.554 -0.066 0.000 2.799 89 T HA 0.279 4.629 4.350 -0.001 0.000 0.286 89 T C 0.382 175.066 174.700 -0.027 0.000 0.973 89 T CA -0.600 61.466 62.100 -0.056 0.000 1.035 89 T CB 1.534 70.350 68.868 -0.086 0.000 0.932 89 T HN 0.142 nan 8.240 nan 0.000 0.469 90 D N 1.910 122.294 120.400 -0.026 0.000 2.201 90 D HA 0.138 4.778 4.640 -0.001 0.000 0.209 90 D C 0.494 176.793 176.300 -0.001 0.000 0.961 90 D CA 0.969 54.963 54.000 -0.010 0.000 0.861 90 D CB 0.643 41.430 40.800 -0.021 0.000 0.997 90 D HN 0.425 nan 8.370 nan 0.000 0.486 91 I N 0.212 120.757 120.570 -0.041 0.000 2.569 91 I HA 0.236 4.406 4.170 -0.001 0.000 0.290 91 I C -1.419 174.708 176.117 0.017 0.000 1.088 91 I CA -0.949 60.319 61.300 -0.055 0.000 1.047 91 I CB 2.802 40.660 38.000 -0.237 0.000 1.237 91 I HN -0.256 nan 8.210 nan 0.000 0.421 92 F N 7.898 127.782 119.950 -0.111 0.000 2.477 92 F HA 0.664 5.191 4.527 -0.000 0.000 0.335 92 F C -1.162 174.566 175.800 -0.120 0.000 1.130 92 F CA -0.830 57.116 58.000 -0.089 0.000 0.948 92 F CB 1.012 39.964 39.000 -0.080 0.000 1.154 92 F HN 0.172 nan 8.300 nan 0.000 0.439 93 I N 5.483 125.650 120.570 -0.673 0.000 2.404 93 I HA 0.419 4.589 4.170 -0.001 0.000 0.293 93 I C -1.259 174.325 176.117 -0.889 0.000 0.992 93 I CA -0.590 60.343 61.300 -0.612 0.000 1.149 93 I CB 1.890 39.752 38.000 -0.231 0.000 1.315 93 I HN 0.627 nan 8.210 nan 0.000 0.446 94 E N 5.684 125.406 120.200 -0.797 0.000 2.308 94 E HA 0.797 5.146 4.350 -0.001 0.000 0.275 94 E C -1.541 174.912 176.600 -0.245 0.000 0.890 94 E CA -0.928 55.130 56.400 -0.570 0.000 0.754 94 E CB 1.930 31.073 29.700 -0.929 0.000 1.207 94 E HN 0.561 nan 8.360 nan 0.000 0.426 95 A N 2.340 125.125 122.820 -0.059 0.000 2.287 95 A HA 0.793 5.112 4.320 -0.001 0.000 0.317 95 A C -0.357 177.287 177.584 0.100 0.000 1.220 95 A CA -0.009 52.031 52.037 0.006 0.000 0.835 95 A CB 0.545 19.537 19.000 -0.014 0.000 1.180 95 A HN 1.094 nan 8.150 nan 0.000 0.500 96 S N 1.719 117.489 115.700 0.116 0.000 2.672 96 S HA 0.530 4.999 4.470 -0.001 0.000 0.271 96 S C -0.987 173.682 174.600 0.114 0.000 1.171 96 S CA -0.997 57.297 58.200 0.156 0.000 0.817 96 S CB 0.757 64.139 63.200 0.303 0.000 1.150 96 S HN 0.502 nan 8.310 nan 0.000 0.478 97 K N 1.877 122.339 120.400 0.103 0.000 2.127 97 K HA 0.498 4.817 4.320 -0.001 0.000 0.261 97 K C 1.003 177.667 176.600 0.106 0.000 1.129 97 K CA 0.614 56.956 56.287 0.092 0.000 0.993 97 K CB -0.270 32.268 32.500 0.064 0.000 1.410 97 K HN 1.098 nan 8.250 nan 0.000 0.380 98 G N 4.239 113.112 108.800 0.122 0.000 2.552 98 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.265 98 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.265 98 G C -2.231 172.736 174.900 0.110 0.000 1.234 98 G CA -0.663 44.505 45.100 0.113 0.000 0.944 98 G HN 0.485 nan 8.290 nan 0.000 0.568 99 P HA 0.417 nan 4.420 nan 0.000 0.220 99 P C 0.920 178.296 177.300 0.127 0.000 1.778 99 P CA 0.939 64.091 63.100 0.087 0.000 0.912 99 P CB 0.225 31.960 31.700 0.058 0.000 1.861 100 A N 0.046 122.965 122.820 0.165 0.000 1.933 100 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 100 A C 1.720 179.375 177.584 0.119 0.000 1.175 100 A CA 1.193 53.296 52.037 0.111 0.000 0.628 100 A CB -1.419 17.644 19.000 0.104 0.000 0.814 100 A HN 0.146 nan 8.150 nan 0.000 0.444 101 F N 0.246 120.263 119.950 0.112 0.000 2.102 101 F HA -0.123 4.404 4.527 -0.001 0.000 0.298 101 F C 2.799 178.686 175.800 0.146 0.000 1.105 101 F CA 0.942 59.069 58.000 0.210 0.000 1.239 101 F CB -0.695 38.521 39.000 0.361 0.000 0.991 101 F HN 0.266 nan 8.300 nan 0.000 0.474 102 A N 0.117 123.103 122.820 0.276 0.000 1.883 102 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 102 A C 2.349 179.983 177.584 0.083 0.000 1.186 102 A CA 1.733 53.863 52.037 0.156 0.000 0.624 102 A CB -0.729 18.335 19.000 0.108 0.000 0.822 102 A HN 0.312 nan 8.150 nan 0.000 0.444 103 R N -0.733 119.795 120.500 0.047 0.000 2.105 103 R HA -0.120 4.220 4.340 -0.001 0.000 0.239 103 R C 2.082 178.354 176.300 -0.047 0.000 1.135 103 R CA 1.630 57.728 56.100 -0.003 0.000 0.967 103 R CB -0.276 30.011 30.300 -0.022 0.000 0.861 103 R HN 0.482 nan 8.270 nan 0.000 0.442 104 R N -0.709 119.726 120.500 -0.109 0.000 2.323 104 R HA 0.036 4.376 4.340 -0.001 0.000 0.198 104 R C 1.060 177.352 176.300 -0.012 0.000 0.988 104 R CA 0.583 56.574 56.100 -0.182 0.000 1.041 104 R CB 0.466 30.409 30.300 -0.596 0.000 0.926 104 R HN 0.463 nan 8.270 nan 0.000 0.476 105 G N 0.701 109.532 108.800 0.052 0.000 2.179 105 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.220 105 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.220 105 G C 0.196 175.183 174.900 0.146 0.000 0.990 105 G CA -0.511 44.644 45.100 0.093 0.000 0.646 105 G HN 0.232 nan 8.290 nan 0.000 0.517 106 I N 3.519 124.217 120.570 0.213 0.000 2.479 106 I HA 0.255 4.424 4.170 -0.001 0.000 0.279 106 I C 1.154 177.448 176.117 0.295 0.000 1.102 106 I CA -0.029 61.438 61.300 0.279 0.000 1.196 106 I CB 0.391 38.626 38.000 0.392 0.000 1.427 106 I HN 0.275 nan 8.210 nan 0.000 0.503 107 T N -1.139 113.525 114.554 0.183 0.000 2.828 107 T HA 0.123 4.473 4.350 -0.001 0.000 0.290 107 T C 0.958 175.686 174.700 0.047 0.000 1.019 107 T CA -0.572 61.604 62.100 0.126 0.000 1.031 107 T CB 1.482 70.406 68.868 0.094 0.000 1.001 107 T HN 0.310 nan 8.240 nan 0.000 0.531 108 D N 0.623 120.978 120.400 -0.074 0.000 2.182 108 D HA -0.078 4.561 4.640 -0.001 0.000 0.201 108 D C 1.928 178.003 176.300 -0.374 0.000 0.986 108 D CA 1.194 54.922 54.000 -0.452 0.000 0.847 108 D CB -0.179 40.179 40.800 -0.737 0.000 0.942 108 D HN 0.682 nan 8.370 nan 0.000 0.467 109 E N 0.192 120.393 120.200 0.003 0.000 2.077 109 E HA -0.099 4.251 4.350 -0.001 0.000 0.193 109 E C 2.329 179.034 176.600 0.174 0.000 0.989 109 E CA 0.289 56.818 56.400 0.215 0.000 0.800 109 E CB -0.343 29.470 29.700 0.189 0.000 0.746 109 E HN 0.096 nan 8.360 nan 0.000 0.452 110 V N 0.752 120.737 119.914 0.119 0.000 2.295 110 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 110 V C 2.244 178.440 176.094 0.170 0.000 1.049 110 V CA 1.531 63.923 62.300 0.153 0.000 1.024 110 V CB -0.498 31.411 31.823 0.143 0.000 0.648 110 V HN 0.239 nan 8.190 nan 0.000 0.447 111 L N -1.517 119.731 121.223 0.041 0.000 2.012 111 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 111 L C 2.523 179.448 176.870 0.093 0.000 1.073 111 L CA 1.746 56.568 54.840 -0.031 0.000 0.748 111 L CB -0.576 41.358 42.059 -0.208 0.000 0.891 111 L HN 0.419 nan 8.230 nan 0.000 0.431 112 W N 0.422 121.775 121.300 0.089 0.000 2.519 112 W HA -0.086 4.574 4.660 -0.001 0.000 0.266 112 W C 2.515 179.050 176.519 0.028 0.000 1.253 112 W CA 0.525 57.903 57.345 0.055 0.000 1.274 112 W CB -0.680 28.812 29.460 0.054 0.000 1.114 112 W HN 0.356 nan 8.180 nan 0.000 0.596 113 Q N -1.108 118.828 119.800 0.227 0.000 2.124 113 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 113 Q C 1.950 177.887 176.000 -0.105 0.000 0.977 113 Q CA 1.304 57.136 55.803 0.048 0.000 0.850 113 Q CB -0.257 28.489 28.738 0.014 0.000 0.901 113 Q HN 0.382 nan 8.270 nan 0.000 0.429 114 H N -1.201 117.892 119.070 0.038 0.000 2.448 114 H HA 0.106 4.662 4.556 -0.001 0.000 0.292 114 H C 0.358 175.686 175.328 -0.000 0.000 1.035 114 H CA 0.701 56.742 56.048 -0.011 0.000 1.349 114 H CB 0.561 30.277 29.762 -0.077 0.000 1.425 114 H HN 0.072 nan 8.280 nan 0.000 0.539 115 N N -0.005 118.781 118.700 0.144 0.000 2.629 115 N HA 0.062 4.802 4.740 -0.001 0.000 0.277 115 N C -2.374 173.264 175.510 0.214 0.000 1.188 115 N CA -1.515 51.608 53.050 0.122 0.000 0.835 115 N CB 1.530 40.065 38.487 0.081 0.000 1.420 115 N HN -0.132 nan 8.380 nan 0.000 0.542 116 P HA -0.032 nan 4.420 nan 0.000 0.230 116 P C 0.367 177.661 177.300 -0.009 0.000 1.158 116 P CA 0.850 63.981 63.100 0.051 0.000 0.769 116 P CB 0.459 32.138 31.700 -0.035 0.000 0.807 117 K N -0.827 119.608 120.400 0.058 0.000 2.459 117 K HA 0.056 4.376 4.320 -0.001 0.000 0.193 117 K C 0.791 177.478 176.600 0.145 0.000 1.030 117 K CA -0.366 55.951 56.287 0.050 0.000 1.026 117 K CB -0.234 32.283 32.500 0.028 0.000 0.809 117 K HN 0.100 nan 8.250 nan 0.000 0.504 118 L N 1.962 123.351 121.223 0.276 0.000 2.499 118 L HA -0.017 4.323 4.340 -0.001 0.000 0.273 118 L C -0.438 176.642 176.870 0.349 0.000 1.195 118 L CA 0.387 55.390 54.840 0.271 0.000 0.882 118 L CB 0.713 42.914 42.059 0.235 0.000 1.133 118 L HN -0.230 nan 8.230 nan 0.000 0.483 119 V N 7.508 127.547 119.914 0.209 0.000 2.364 119 V HA 0.340 4.460 4.120 -0.001 0.000 0.272 119 V C 0.261 176.434 176.094 0.133 0.000 1.036 119 V CA -0.259 62.157 62.300 0.193 0.000 0.880 119 V CB 0.939 32.839 31.823 0.128 0.000 0.991 119 V HN 0.560 nan 8.190 nan 0.000 0.460 120 I N 4.546 125.189 120.570 0.122 0.000 2.389 120 I HA 0.673 4.843 4.170 -0.001 0.000 0.288 120 I C 0.269 176.331 176.117 -0.092 0.000 0.999 120 I CA -0.410 60.873 61.300 -0.028 0.000 1.129 120 I CB 1.747 39.692 38.000 -0.092 0.000 1.288 120 I HN 0.624 nan 8.210 nan 0.000 0.444 121 A N 6.244 128.928 122.820 -0.227 0.000 2.273 121 A HA 0.550 4.870 4.320 -0.001 0.000 0.315 121 A C -0.746 176.654 177.584 -0.306 0.000 1.256 121 A CA -0.491 51.453 52.037 -0.155 0.000 0.851 121 A CB 0.216 19.165 19.000 -0.085 0.000 1.172 121 A HN 0.694 nan 8.150 nan 0.000 0.508 122 H N 2.955 121.969 119.070 -0.093 0.000 2.581 122 H HA 0.318 4.874 4.556 -0.001 0.000 0.308 122 H C -1.124 174.167 175.328 -0.062 0.000 1.040 122 H CA -0.157 55.827 56.048 -0.108 0.000 1.231 122 H CB 1.635 31.365 29.762 -0.053 0.000 1.396 122 H HN 0.579 nan 8.280 nan 0.000 0.467 123 L N 3.803 125.038 121.223 0.020 0.000 2.280 123 L HA 0.283 4.623 4.340 -0.001 0.000 0.287 123 L C -0.147 176.733 176.870 0.017 0.000 1.023 123 L CA -0.263 54.578 54.840 0.002 0.000 0.819 123 L CB 0.617 42.651 42.059 -0.042 0.000 1.212 123 L HN 0.622 nan 8.230 nan 0.000 0.420 124 S N 1.754 117.466 115.700 0.020 0.000 2.685 124 S HA 0.543 5.012 4.470 -0.001 0.000 0.282 124 S C 0.634 175.227 174.600 -0.012 0.000 1.159 124 S CA -0.174 58.047 58.200 0.034 0.000 0.833 124 S CB 1.417 64.669 63.200 0.087 0.000 1.151 124 S HN 0.591 nan 8.310 nan 0.000 0.485 125 G N -0.286 108.509 108.800 -0.008 0.000 2.403 125 G HA2 0.115 4.075 3.960 -0.001 0.000 0.216 125 G HA3 0.115 4.075 3.960 -0.001 0.000 0.216 125 G C 0.357 174.997 174.900 -0.433 0.000 1.154 125 G CA 0.451 45.408 45.100 -0.238 0.000 0.784 125 G HN 0.613 nan 8.290 nan 0.000 0.538 126 F N 0.044 120.053 119.950 0.098 0.000 2.838 126 F HA 0.467 4.994 4.527 -0.001 0.000 0.329 126 F C 1.108 177.002 175.800 0.157 0.000 1.116 126 F CA 0.071 58.181 58.000 0.183 0.000 1.155 126 F CB 1.179 40.174 39.000 -0.008 0.000 1.106 126 F HN 0.405 nan 8.300 nan 0.000 0.538 127 G N 0.556 109.465 108.800 0.183 0.000 2.603 127 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.686 127 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.686 127 G C 0.002 174.949 174.900 0.078 0.000 1.286 127 G CA -0.682 44.463 45.100 0.074 0.000 0.871 127 G HN -0.070 nan 8.290 nan 0.000 0.568 128 Q N -0.984 118.858 119.800 0.071 0.000 2.432 128 Q HA 0.172 4.511 4.340 -0.001 0.000 0.205 128 Q C 0.739 176.852 176.000 0.188 0.000 0.945 128 Q CA 1.854 57.715 55.803 0.097 0.000 0.924 128 Q CB 0.208 28.978 28.738 0.054 0.000 1.016 128 Q HN 0.876 nan 8.270 nan 0.000 0.503 129 Y N -3.745 116.599 120.300 0.073 0.000 2.655 129 Y HA 0.690 5.239 4.550 -0.001 0.000 0.336 129 Y C 0.166 176.134 175.900 0.112 0.000 1.154 129 Y CA -0.545 57.601 58.100 0.077 0.000 1.055 129 Y CB 0.847 39.342 38.460 0.059 0.000 1.295 129 Y HN -0.025 nan 8.280 nan 0.000 0.465 130 G N 0.528 109.384 108.800 0.094 0.000 2.384 130 G HA2 0.331 4.291 3.960 -0.001 0.000 0.113 130 G HA3 0.331 4.291 3.960 -0.001 0.000 0.113 130 G C -0.770 174.203 174.900 0.121 0.000 1.224 130 G CA -0.223 44.893 45.100 0.027 0.000 1.126 130 G HN 1.294 nan 8.290 nan 0.000 0.461 131 T N -0.853 113.769 114.554 0.114 0.000 2.902 131 T HA 0.600 4.949 4.350 -0.001 0.000 0.280 131 T C 0.878 175.618 174.700 0.067 0.000 0.992 131 T CA 0.391 62.559 62.100 0.113 0.000 1.015 131 T CB 2.012 70.978 68.868 0.163 0.000 1.044 131 T HN 0.365 nan 8.240 nan 0.000 0.520 132 E N 0.438 120.658 120.200 0.034 0.000 2.153 132 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 132 E C 1.835 178.387 176.600 -0.080 0.000 0.988 132 E CA 1.082 57.475 56.400 -0.011 0.000 0.811 132 E CB -0.135 29.557 29.700 -0.012 0.000 0.746 132 E HN 0.926 nan 8.360 nan 0.000 0.466 133 E N -0.545 119.584 120.200 -0.119 0.000 2.110 133 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 133 E C 1.153 177.439 176.600 -0.523 0.000 0.988 133 E CA 1.019 57.222 56.400 -0.329 0.000 0.804 133 E CB 0.097 29.535 29.700 -0.438 0.000 0.745 133 E HN 0.289 nan 8.360 nan 0.000 0.458 134 Y N -1.207 118.935 120.300 -0.264 0.000 2.535 134 Y HA 0.136 4.685 4.550 -0.001 0.000 0.264 134 Y C 2.374 177.973 175.900 -0.501 0.000 1.087 134 Y CA 0.620 58.384 58.100 -0.559 0.000 1.285 134 Y CB 0.186 38.293 38.460 -0.588 0.000 1.200 134 Y HN -0.032 nan 8.280 nan 0.000 0.514 135 T N 0.276 114.796 114.554 -0.056 0.000 2.788 135 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 135 T C 0.995 175.714 174.700 0.032 0.000 1.044 135 T CA 1.822 63.942 62.100 0.034 0.000 1.139 135 T CB -0.434 68.471 68.868 0.062 0.000 0.867 135 T HN 0.378 nan 8.240 nan 0.000 0.454 136 N N 0.365 119.045 118.700 -0.033 0.000 2.251 136 N HA 0.293 5.033 4.740 -0.001 0.000 0.217 136 N C -0.444 175.053 175.510 -0.022 0.000 1.124 136 N CA -0.183 52.864 53.050 -0.005 0.000 0.843 136 N CB 0.188 38.667 38.487 -0.013 0.000 1.024 136 N HN 0.309 nan 8.380 nan 0.000 0.501 137 L N 1.126 122.304 121.223 -0.075 0.000 2.418 137 L HA 0.376 4.716 4.340 -0.001 0.000 0.265 137 L C -1.904 175.053 176.870 0.144 0.000 1.143 137 L CA -1.978 52.829 54.840 -0.056 0.000 0.809 137 L CB 0.262 42.136 42.059 -0.308 0.000 1.124 137 L HN -0.144 nan 8.230 nan 0.000 0.456 138 P HA 0.010 nan 4.420 nan 0.000 0.265 138 P C -0.976 176.452 177.300 0.213 0.000 1.187 138 P CA -0.122 63.080 63.100 0.170 0.000 0.766 138 P CB 0.527 32.386 31.700 0.265 0.000 0.820 139 A N 3.496 126.318 122.820 0.002 0.000 2.269 139 A HA 0.549 4.868 4.320 -0.001 0.000 0.302 139 A C -1.086 176.312 177.584 -0.310 0.000 1.266 139 A CA -0.047 51.940 52.037 -0.083 0.000 0.894 139 A CB -0.352 18.583 19.000 -0.109 0.000 1.147 139 A HN 0.472 nan 8.150 nan 0.000 0.537 140 Y N 0.974 121.271 120.300 -0.004 0.000 2.562 140 Y HA 0.263 4.812 4.550 -0.001 0.000 0.345 140 Y C 1.406 177.298 175.900 -0.013 0.000 1.045 140 Y CA -0.843 57.250 58.100 -0.012 0.000 1.028 140 Y CB 1.689 40.159 38.460 0.018 0.000 1.297 140 Y HN 0.798 nan 8.280 nan 0.000 0.463 141 N N 0.069 118.865 118.700 0.159 0.000 2.061 141 N HA -0.237 4.503 4.740 -0.001 0.000 0.193 141 N C 1.413 177.025 175.510 0.170 0.000 1.030 141 N CA 2.691 55.820 53.050 0.130 0.000 0.856 141 N CB -0.073 38.507 38.487 0.154 0.000 1.023 141 N HN 0.920 nan 8.380 nan 0.000 0.424 142 T N -0.282 114.395 114.554 0.205 0.000 2.746 142 T HA -0.052 4.298 4.350 -0.001 0.000 0.267 142 T C 2.335 177.134 174.700 0.165 0.000 1.039 142 T CA 1.228 63.435 62.100 0.178 0.000 1.142 142 T CB -0.605 68.348 68.868 0.141 0.000 0.866 142 T HN 0.234 nan 8.240 nan 0.000 0.444 143 I N 1.957 122.630 120.570 0.173 0.000 2.179 143 I HA -0.129 4.041 4.170 -0.001 0.000 0.242 143 I C 3.224 179.425 176.117 0.140 0.000 1.088 143 I CA 1.242 62.647 61.300 0.176 0.000 1.357 143 I CB -0.627 37.501 38.000 0.212 0.000 1.051 143 I HN 0.345 nan 8.210 nan 0.000 0.409 144 A N 0.114 122.976 122.820 0.070 0.000 1.902 144 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 144 A C 2.255 179.925 177.584 0.144 0.000 1.181 144 A CA 1.562 53.627 52.037 0.047 0.000 0.623 144 A CB -0.584 18.409 19.000 -0.012 0.000 0.818 144 A HN 0.485 nan 8.150 nan 0.000 0.443 145 Q N -0.768 119.124 119.800 0.153 0.000 2.079 145 Q HA -0.103 4.237 4.340 -0.001 0.000 0.200 145 Q C 2.479 178.611 176.000 0.220 0.000 0.974 145 Q CA 1.314 57.242 55.803 0.209 0.000 0.840 145 Q CB -0.382 28.499 28.738 0.238 0.000 0.898 145 Q HN 0.682 nan 8.270 nan 0.000 0.430 146 A N 0.448 123.391 122.820 0.204 0.000 1.902 146 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 146 A C 1.752 179.465 177.584 0.214 0.000 1.181 146 A CA 1.155 53.307 52.037 0.192 0.000 0.623 146 A CB -0.605 18.512 19.000 0.196 0.000 0.818 146 A HN 0.406 nan 8.150 nan 0.000 0.443 147 F N 0.974 120.971 119.950 0.078 0.000 2.664 147 F HA 0.029 4.556 4.527 -0.001 0.000 0.296 147 F C 2.209 178.039 175.800 0.049 0.000 1.125 147 F CA 1.271 59.294 58.000 0.039 0.000 1.444 147 F CB 0.195 39.198 39.000 0.005 0.000 1.114 147 F HN 0.266 nan 8.300 nan 0.000 0.576 148 S N -1.345 114.472 115.700 0.196 0.000 2.540 148 S HA 0.344 4.814 4.470 -0.001 0.000 0.218 148 S C 1.692 176.373 174.600 0.136 0.000 0.977 148 S CA 0.272 58.589 58.200 0.194 0.000 0.918 148 S CB 0.002 63.338 63.200 0.227 0.000 0.806 148 S HN 0.579 nan 8.310 nan 0.000 0.496 149 G N 0.533 109.386 108.800 0.090 0.000 2.162 149 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.260 149 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.260 149 G C 0.339 175.301 174.900 0.104 0.000 0.976 149 G CA 0.512 45.644 45.100 0.055 0.000 0.655 149 G HN 0.542 nan 8.290 nan 0.000 0.533 150 Y N 0.096 120.419 120.300 0.038 0.000 2.220 150 Y HA 0.274 4.824 4.550 -0.000 0.000 0.291 150 Y C 2.730 178.660 175.900 0.050 0.000 1.129 150 Y CA 2.071 60.198 58.100 0.046 0.000 1.161 150 Y CB -0.218 38.277 38.460 0.058 0.000 0.997 150 Y HN 0.319 nan 8.280 nan 0.000 0.522 151 L N -0.822 120.514 121.223 0.188 0.000 2.056 151 L HA -0.186 4.154 4.340 -0.001 0.000 0.207 151 L C 2.171 179.056 176.870 0.026 0.000 1.078 151 L CA 1.280 56.191 54.840 0.118 0.000 0.749 151 L CB -0.393 41.746 42.059 0.133 0.000 0.901 151 L HN 0.270 nan 8.230 nan 0.000 0.433 152 I N -0.301 120.274 120.570 0.009 0.000 2.700 152 I HA -0.281 3.889 4.170 -0.001 0.000 0.261 152 I C 2.128 178.208 176.117 -0.061 0.000 1.219 152 I CA 1.479 62.763 61.300 -0.027 0.000 1.463 152 I CB -0.199 37.778 38.000 -0.038 0.000 1.092 152 I HN 0.378 nan 8.210 nan 0.000 0.452 153 Q N -0.406 119.337 119.800 -0.096 0.000 2.408 153 Q HA 0.119 4.459 4.340 -0.001 0.000 0.205 153 Q C 0.309 176.226 176.000 -0.138 0.000 0.919 153 Q CA 0.003 55.729 55.803 -0.128 0.000 0.932 153 Q CB 0.189 28.818 28.738 -0.181 0.000 1.058 153 Q HN 0.499 nan 8.270 nan 0.000 0.517 154 N N 0.068 118.695 118.700 -0.123 0.000 2.489 154 N HA 0.411 5.151 4.740 -0.001 0.000 0.284 154 N C 0.228 175.712 175.510 -0.045 0.000 1.158 154 N CA 0.776 53.775 53.050 -0.085 0.000 0.965 154 N CB 1.678 40.135 38.487 -0.051 0.000 1.195 154 N HN 0.203 nan 8.380 nan 0.000 0.506 155 G N 0.840 109.618 108.800 -0.037 0.000 2.587 155 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.212 155 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.212 155 G C -1.081 173.792 174.900 -0.044 0.000 1.327 155 G CA -0.575 44.503 45.100 -0.035 0.000 0.898 155 G HN 0.563 nan 8.290 nan 0.000 0.551 156 D N -1.110 119.265 120.400 -0.042 0.000 2.332 156 D HA 0.558 5.198 4.640 -0.001 0.000 0.252 156 D C 2.100 178.375 176.300 -0.042 0.000 1.050 156 D CA 0.058 54.032 54.000 -0.043 0.000 0.970 156 D CB 1.699 42.475 40.800 -0.040 0.000 1.141 156 D HN 0.396 nan 8.370 nan 0.000 0.485 157 V N 1.234 121.122 119.914 -0.042 0.000 2.252 157 V HA -0.261 3.858 4.120 -0.001 0.000 0.255 157 V C 1.131 177.204 176.094 -0.035 0.000 1.071 157 V CA 2.019 64.294 62.300 -0.041 0.000 1.050 157 V CB -0.272 31.528 31.823 -0.038 0.000 0.654 157 V HN 0.579 nan 8.190 nan 0.000 0.448 158 D N -1.052 119.330 120.400 -0.030 0.000 2.424 158 D HA 0.228 4.868 4.640 -0.001 0.000 0.220 158 D C 0.512 176.798 176.300 -0.023 0.000 1.150 158 D CA 0.177 54.162 54.000 -0.025 0.000 0.831 158 D CB 0.791 41.578 40.800 -0.022 0.000 0.981 158 D HN 0.433 nan 8.370 nan 0.000 0.500 159 Q N 1.259 121.043 119.800 -0.026 0.000 2.650 159 Q HA 0.268 4.607 4.340 -0.001 0.000 0.239 159 Q C -2.792 173.195 176.000 -0.023 0.000 0.893 159 Q CA -1.583 54.206 55.803 -0.023 0.000 0.755 159 Q CB 2.063 30.787 28.738 -0.025 0.000 1.349 159 Q HN -0.151 nan 8.270 nan 0.000 0.461 163 A N 0.945 123.909 122.820 0.240 0.000 2.445 163 A HA 0.609 4.929 4.320 -0.001 0.000 0.242 163 A C -0.732 176.981 177.584 0.215 0.000 1.075 163 A CA 0.234 52.413 52.037 0.237 0.000 0.777 163 A CB 0.037 19.248 19.000 0.351 0.000 1.013 163 A HN 0.496 nan 8.150 nan 0.000 0.493 164 F N 2.292 122.222 119.950 -0.032 0.000 2.599 164 F HA 0.659 5.186 4.527 -0.000 0.000 0.311 164 F C -2.224 173.469 175.800 -0.177 0.000 1.076 164 F CA -1.831 56.075 58.000 -0.156 0.000 0.937 164 F CB 2.343 41.243 39.000 -0.167 0.000 1.282 164 F HN 0.456 nan 8.300 nan 0.000 0.460 165 P HA 0.305 nan 4.420 nan 0.000 0.297 165 P C -1.574 175.184 177.300 -0.904 0.000 1.342 165 P CA -0.073 61.870 63.100 -1.927 0.000 0.801 165 P CB 0.395 31.105 31.700 -1.650 0.000 0.920 166 Y N 0.221 120.312 120.300 -0.349 0.000 3.589 166 Y HA -0.257 4.293 4.550 -0.001 0.000 0.218 166 Y C 1.693 177.579 175.900 -0.022 0.000 1.234 166 Y CA 0.885 58.909 58.100 -0.126 0.000 1.576 166 Y CB -3.272 35.088 38.460 -0.167 0.000 1.487 166 Y HN 0.312 nan 8.280 nan 0.000 0.616 167 T N -1.156 113.435 114.554 0.061 0.000 2.721 167 T HA -0.250 4.100 4.350 -0.001 0.000 0.268 167 T C 2.054 176.811 174.700 0.095 0.000 1.038 167 T CA 1.878 64.016 62.100 0.063 0.000 1.145 167 T CB -0.229 68.692 68.868 0.089 0.000 0.858 167 T HN 0.715 nan 8.240 nan 0.000 0.459 168 A N 1.519 124.393 122.820 0.090 0.000 2.015 168 A HA -0.093 4.226 4.320 -0.001 0.000 0.219 168 A C 2.069 179.653 177.584 0.000 0.000 1.163 168 A CA 1.391 53.466 52.037 0.064 0.000 0.646 168 A CB -0.409 18.606 19.000 0.025 0.000 0.806 168 A HN 0.327 nan 8.150 nan 0.000 0.448 169 D N -1.177 119.166 120.400 -0.095 0.000 2.144 169 D HA -0.116 4.524 4.640 -0.001 0.000 0.200 169 D C 1.530 177.595 176.300 -0.391 0.000 0.978 169 D CA 1.267 55.107 54.000 -0.267 0.000 0.833 169 D CB -0.331 40.222 40.800 -0.412 0.000 0.961 169 D HN 0.605 nan 8.370 nan 0.000 0.470 170 Y N -0.289 119.842 120.300 -0.282 0.000 2.220 170 Y HA -0.033 4.517 4.550 -0.001 0.000 0.291 170 Y C 2.294 178.054 175.900 -0.234 0.000 1.129 170 Y CA 0.615 58.404 58.100 -0.519 0.000 1.161 170 Y CB -0.692 37.348 38.460 -0.700 0.000 0.997 170 Y HN -0.049 nan 8.280 nan 0.000 0.522 171 F N -0.504 119.435 119.950 -0.019 0.000 2.134 171 F HA -0.260 4.266 4.527 -0.001 0.000 0.299 171 F C 2.462 178.253 175.800 -0.016 0.000 1.097 171 F CA 1.408 59.396 58.000 -0.019 0.000 1.264 171 F CB -0.272 38.677 39.000 -0.085 0.000 1.001 171 F HN -0.080 nan 8.300 nan 0.000 0.479 172 S N -0.301 115.482 115.700 0.139 0.000 2.371 172 S HA -0.091 4.379 4.470 -0.001 0.000 0.224 172 S C 2.331 176.965 174.600 0.056 0.000 1.029 172 S CA 1.048 59.279 58.200 0.053 0.000 0.978 172 S CB -0.921 62.271 63.200 -0.014 0.000 0.833 172 S HN 0.503 nan 8.310 nan 0.000 0.466 173 G N 1.866 110.707 108.800 0.068 0.000 2.421 173 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.216 173 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.216 173 G C 1.390 176.400 174.900 0.183 0.000 1.171 173 G CA 0.783 45.965 45.100 0.136 0.000 0.775 173 G HN 0.389 nan 8.290 nan 0.000 0.543 174 L N 1.081 122.484 121.223 0.299 0.000 2.042 174 L HA -0.047 4.292 4.340 -0.001 0.000 0.210 174 L C 2.932 179.866 176.870 0.106 0.000 1.076 174 L CA 2.538 57.500 54.840 0.204 0.000 0.749 174 L CB -0.988 41.240 42.059 0.281 0.000 0.893 174 L HN 0.198 nan 8.230 nan 0.000 0.432 175 T N -0.274 114.353 114.554 0.121 0.000 2.788 175 T HA -0.176 4.173 4.350 -0.001 0.000 0.268 175 T C 1.905 176.640 174.700 0.058 0.000 1.044 175 T CA 1.305 63.456 62.100 0.085 0.000 1.139 175 T CB -0.504 68.406 68.868 0.070 0.000 0.867 175 T HN 0.541 nan 8.240 nan 0.000 0.454 176 A N 1.391 124.241 122.820 0.049 0.000 1.877 176 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 176 A C 2.565 180.193 177.584 0.073 0.000 1.186 176 A CA 2.169 54.233 52.037 0.045 0.000 0.620 176 A CB -1.318 17.692 19.000 0.017 0.000 0.822 176 A HN 0.482 nan 8.150 nan 0.000 0.443 177 T N 0.141 114.710 114.554 0.024 0.000 2.684 177 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 177 T C 2.026 176.715 174.700 -0.018 0.000 1.036 177 T CA 2.089 64.146 62.100 -0.071 0.000 1.148 177 T CB -0.762 67.869 68.868 -0.394 0.000 0.863 177 T HN 0.603 nan 8.240 nan 0.000 0.436 178 T N 2.173 116.732 114.554 0.009 0.000 2.652 178 T HA -0.068 4.281 4.350 -0.001 0.000 0.267 178 T C 2.420 177.170 174.700 0.083 0.000 1.039 178 T CA 1.291 63.424 62.100 0.055 0.000 1.153 178 T CB -0.650 68.257 68.868 0.065 0.000 0.863 178 T HN 0.452 nan 8.240 nan 0.000 0.428 179 A N 1.380 124.251 122.820 0.084 0.000 1.930 179 A HA 0.250 4.570 4.320 -0.001 0.000 0.217 179 A C 2.656 180.314 177.584 0.123 0.000 1.175 179 A CA 1.690 53.782 52.037 0.092 0.000 0.627 179 A CB -1.071 17.977 19.000 0.080 0.000 0.815 179 A HN 0.513 nan 8.150 nan 0.000 0.443 180 A N -0.137 122.777 122.820 0.155 0.000 1.902 180 A HA -0.041 4.279 4.320 -0.001 0.000 0.217 180 A C 2.140 179.858 177.584 0.224 0.000 1.181 180 A CA 1.466 53.622 52.037 0.197 0.000 0.623 180 A CB -0.603 18.558 19.000 0.270 0.000 0.818 180 A HN 0.467 nan 8.150 nan 0.000 0.443 181 L N -0.815 120.554 121.223 0.243 0.000 2.083 181 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 181 L C 3.076 180.050 176.870 0.173 0.000 1.083 181 L CA 0.969 55.941 54.840 0.221 0.000 0.752 181 L CB -0.515 41.655 42.059 0.185 0.000 0.899 181 L HN 0.453 nan 8.230 nan 0.000 0.433 182 A N 0.045 122.949 122.820 0.140 0.000 1.877 182 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 182 A C 2.531 180.208 177.584 0.156 0.000 1.186 182 A CA 1.680 53.792 52.037 0.125 0.000 0.620 182 A CB -0.700 18.354 19.000 0.089 0.000 0.822 182 A HN 0.386 nan 8.150 nan 0.000 0.443 183 A N -0.646 122.259 122.820 0.142 0.000 1.972 183 A HA -0.011 4.308 4.320 -0.001 0.000 0.219 183 A C 2.110 179.770 177.584 0.127 0.000 1.169 183 A CA 1.638 53.754 52.037 0.132 0.000 0.635 183 A CB -0.573 18.507 19.000 0.133 0.000 0.810 183 A HN 0.657 nan 8.150 nan 0.000 0.446 184 L N -0.607 120.701 121.223 0.140 0.000 2.046 184 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 184 L C 2.408 179.341 176.870 0.105 0.000 1.077 184 L CA 2.600 57.511 54.840 0.119 0.000 0.747 184 L CB -0.731 41.412 42.059 0.140 0.000 0.896 184 L HN 0.650 nan 8.230 nan 0.000 0.432 185 H N -0.319 118.787 119.070 0.060 0.000 2.319 185 H HA -0.256 4.299 4.556 -0.001 0.000 0.297 185 H C 2.149 177.496 175.328 0.031 0.000 1.097 185 H CA 2.209 58.282 56.048 0.043 0.000 1.285 185 H CB 0.274 30.062 29.762 0.042 0.000 1.368 185 H HN 0.259 nan 8.280 nan 0.000 0.495 186 K N 0.527 120.951 120.400 0.040 0.000 2.097 186 K HA -0.059 4.261 4.320 -0.001 0.000 0.206 186 K C 2.328 178.893 176.600 -0.058 0.000 1.049 186 K CA 1.245 57.526 56.287 -0.010 0.000 0.933 186 K CB -0.433 32.103 32.500 0.061 0.000 0.717 186 K HN 0.130 nan 8.250 nan 0.000 0.442 187 V N 1.338 121.235 119.914 -0.027 0.000 2.295 187 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 187 V C 2.357 178.412 176.094 -0.065 0.000 1.049 187 V CA 1.786 64.067 62.300 -0.032 0.000 1.024 187 V CB -0.503 31.323 31.823 0.004 0.000 0.648 187 V HN 0.289 nan 8.190 nan 0.000 0.447 188 R N 0.103 120.547 120.500 -0.093 0.000 2.120 188 R HA -0.099 4.241 4.340 -0.001 0.000 0.234 188 R C 2.116 178.332 176.300 -0.140 0.000 1.123 188 R CA 1.031 57.064 56.100 -0.111 0.000 0.975 188 R CB -0.522 29.706 30.300 -0.121 0.000 0.866 188 R HN 0.580 nan 8.270 nan 0.000 0.446 189 E N -0.567 119.517 120.200 -0.192 0.000 2.086 189 E HA -0.042 4.308 4.350 -0.001 0.000 0.190 189 E C 1.635 178.181 176.600 -0.091 0.000 0.975 189 E CA 1.761 58.067 56.400 -0.157 0.000 0.813 189 E CB 0.090 29.676 29.700 -0.190 0.000 0.768 189 E HN 0.472 nan 8.360 nan 0.000 0.457 190 T N -4.388 110.119 114.554 -0.079 0.000 2.975 190 T HA 0.351 4.700 4.350 -0.001 0.000 0.261 190 T C 1.481 176.144 174.700 -0.062 0.000 0.984 190 T CA 0.715 62.778 62.100 -0.061 0.000 0.911 190 T CB 0.903 69.738 68.868 -0.055 0.000 1.127 190 T HN 0.213 nan 8.240 nan 0.000 0.514 191 G N 1.631 110.394 108.800 -0.062 0.000 2.179 191 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.260 191 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.260 191 G C -0.077 174.779 174.900 -0.073 0.000 0.977 191 G CA 0.445 45.511 45.100 -0.058 0.000 0.641 191 G HN 0.836 nan 8.290 nan 0.000 0.533 192 K N 0.839 121.187 120.400 -0.087 0.000 2.213 192 K HA 0.579 4.898 4.320 -0.001 0.000 0.270 192 K C 1.260 177.790 176.600 -0.117 0.000 1.002 192 K CA -0.016 56.186 56.287 -0.141 0.000 0.868 192 K CB 0.616 33.021 32.500 -0.158 0.000 1.093 192 K HN 0.252 nan 8.250 nan 0.000 0.454 193 G N 2.101 110.801 108.800 -0.166 0.000 2.570 193 G HA2 0.154 4.114 3.960 -0.001 0.000 0.276 193 G HA3 0.154 4.114 3.960 -0.001 0.000 0.276 193 G C -0.761 174.160 174.900 0.036 0.000 1.346 193 G CA 0.104 45.205 45.100 0.002 0.000 1.034 193 G HN 0.599 nan 8.290 nan 0.000 0.512 194 E N -2.148 118.272 120.200 0.367 0.000 2.390 194 E HA 0.517 4.867 4.350 -0.001 0.000 0.280 194 E C -1.294 175.655 176.600 0.582 0.000 0.992 194 E CA -0.614 56.021 56.400 0.391 0.000 0.790 194 E CB 1.853 31.680 29.700 0.212 0.000 1.248 194 E HN 0.492 nan 8.360 nan 0.000 0.447 195 S N 3.180 119.193 115.700 0.521 0.000 2.519 195 S HA 0.721 5.191 4.470 -0.001 0.000 0.309 195 S C -1.042 173.722 174.600 0.274 0.000 1.100 195 S CA -0.624 57.796 58.200 0.367 0.000 1.059 195 S CB 0.227 63.625 63.200 0.330 0.000 1.008 195 S HN 0.432 nan 8.310 nan 0.000 0.478 196 I N 3.712 124.428 120.570 0.243 0.000 2.389 196 I HA 0.347 4.517 4.170 -0.001 0.000 0.288 196 I C -0.909 175.318 176.117 0.184 0.000 0.999 196 I CA -0.726 60.679 61.300 0.176 0.000 1.129 196 I CB 1.901 39.977 38.000 0.128 0.000 1.288 196 I HN 0.528 nan 8.210 nan 0.000 0.444 197 D N 8.026 128.512 120.400 0.144 0.000 2.485 197 D HA 0.381 5.021 4.640 -0.001 0.000 0.221 197 D C -0.676 175.665 176.300 0.068 0.000 1.112 197 D CA -0.295 53.777 54.000 0.119 0.000 0.911 197 D CB 0.541 41.423 40.800 0.136 0.000 1.019 197 D HN 0.279 nan 8.370 nan 0.000 0.516 198 I N 3.234 123.836 120.570 0.053 0.000 2.291 198 I HA 0.441 4.611 4.170 -0.001 0.000 0.290 198 I C 0.827 176.927 176.117 -0.028 0.000 1.050 198 I CA -0.369 60.934 61.300 0.004 0.000 1.245 198 I CB 1.264 39.268 38.000 0.007 0.000 1.405 198 I HN 0.338 nan 8.210 nan 0.000 0.478 202 E N 1.805 121.577 120.200 -0.712 0.000 2.107 202 E HA 0.041 4.391 4.350 -0.001 0.000 0.191 202 E C 0.816 177.279 176.600 -0.228 0.000 0.982 202 E CA 1.066 57.169 56.400 -0.494 0.000 0.809 202 E CB 0.241 29.620 29.700 -0.534 0.000 0.756 202 E HN 0.230 nan 8.360 nan 0.000 0.459 209 Q N -0.370 119.483 119.800 0.089 0.000 2.408 209 Q HA 0.156 4.496 4.340 -0.001 0.000 0.205 209 Q C 1.559 177.554 176.000 -0.008 0.000 0.919 209 Q CA -0.109 55.732 55.803 0.062 0.000 0.932 209 Q CB 0.148 28.929 28.738 0.072 0.000 1.058 209 Q HN 0.677 nan 8.270 nan 0.000 0.517 210 Y N 0.217 120.408 120.300 -0.181 0.000 2.114 210 Y HA -0.239 4.311 4.550 -0.001 0.000 0.282 210 Y C 0.376 175.927 175.900 -0.583 0.000 1.165 210 Y CA 1.281 59.130 58.100 -0.420 0.000 1.148 210 Y CB 0.161 38.255 38.460 -0.611 0.000 0.972 210 Y HN -0.069 nan 8.280 nan 0.000 0.504 215 Y N 1.452 121.702 120.300 -0.084 0.000 2.200 215 Y HA -0.100 4.449 4.550 -0.001 0.000 0.290 215 Y C 1.877 177.759 175.900 -0.031 0.000 1.137 215 Y CA 1.741 59.773 58.100 -0.115 0.000 1.163 215 Y CB -0.280 38.033 38.460 -0.244 0.000 0.988 215 Y HN -0.149 nan 8.280 nan 0.000 0.518 216 F N 0.450 120.378 119.950 -0.037 0.000 2.333 216 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 216 F C 1.010 176.720 175.800 -0.150 0.000 1.083 216 F CA 1.008 58.949 58.000 -0.098 0.000 1.395 216 F CB -0.465 38.555 39.000 0.032 0.000 1.056 216 F HN 0.163 nan 8.300 nan 0.000 0.529 217 N N -0.633 118.092 118.700 0.042 0.000 2.599 217 N HA 0.280 5.019 4.740 -0.001 0.000 0.309 217 N C 1.261 176.749 175.510 -0.036 0.000 1.743 217 N CA 0.771 53.827 53.050 0.010 0.000 0.918 217 N CB 1.048 39.559 38.487 0.040 0.000 1.339 217 N HN 0.296 nan 8.380 nan 0.000 0.493 218 G N -0.325 108.416 108.800 -0.099 0.000 2.284 218 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.230 218 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.230 218 G C 0.596 175.453 174.900 -0.072 0.000 1.021 218 G CA -0.068 44.980 45.100 -0.086 0.000 0.619 218 G HN 0.580 nan 8.290 nan 0.000 0.510 219 G N -0.213 108.562 108.800 -0.042 0.000 2.489 219 G HA2 0.544 4.503 3.960 -0.001 0.000 0.271 219 G HA3 0.544 4.503 3.960 -0.001 0.000 0.271 219 G C -0.009 174.911 174.900 0.033 0.000 1.427 219 G CA 0.472 45.577 45.100 0.008 0.000 1.057 219 G HN 0.507 nan 8.290 nan 0.000 0.532 223 P HA 0.466 nan 4.420 nan 0.000 0.274 223 P C -0.232 176.997 177.300 -0.119 0.000 1.256 223 P CA -0.316 62.718 63.100 -0.109 0.000 0.795 223 P CB 0.435 32.079 31.700 -0.093 0.000 1.038 227 K N 2.994 123.356 120.400 -0.064 0.000 3.077 227 K HA -0.229 4.091 4.320 -0.001 0.000 0.264 227 K C 0.953 177.495 176.600 -0.097 0.000 1.008 227 K CA 1.039 57.285 56.287 -0.069 0.000 0.740 227 K CB -1.828 30.640 32.500 -0.054 0.000 1.273 227 K HN 1.713 nan 8.250 nan 0.000 0.477 228 G N -0.356 108.391 108.800 -0.088 0.000 2.176 228 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.253 228 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.253 228 G C -0.021 174.828 174.900 -0.085 0.000 0.979 228 G CA 0.598 45.646 45.100 -0.086 0.000 0.641 228 G HN 0.340 nan 8.290 nan 0.000 0.530 229 K N 1.060 121.393 120.400 -0.112 0.000 2.218 229 K HA 0.298 4.618 4.320 -0.001 0.000 0.276 229 K C 0.041 176.633 176.600 -0.015 0.000 1.022 229 K CA -0.604 55.627 56.287 -0.093 0.000 0.946 229 K CB 0.881 33.293 32.500 -0.147 0.000 1.000 229 K HN 0.246 nan 8.250 nan 0.000 0.468 230 D N 3.391 123.823 120.400 0.053 0.000 2.488 230 D HA -0.029 4.610 4.640 -0.001 0.000 0.238 230 D C -1.413 174.911 176.300 0.040 0.000 1.138 230 D CA -1.160 52.893 54.000 0.088 0.000 0.873 230 D CB 1.036 41.958 40.800 0.202 0.000 1.183 230 D HN 0.274 nan 8.370 nan 0.000 0.458 231 P HA -0.103 nan 4.420 nan 0.000 0.229 231 P C 0.669 177.914 177.300 -0.092 0.000 1.160 231 P CA 0.882 63.930 63.100 -0.087 0.000 0.777 231 P CB 0.137 31.737 31.700 -0.168 0.000 0.814 232 Y N -1.589 118.538 120.300 -0.289 0.000 2.512 232 Y HA 0.260 4.810 4.550 -0.000 0.000 0.268 232 Y C 0.126 175.759 175.900 -0.444 0.000 1.102 232 Y CA -0.219 57.614 58.100 -0.444 0.000 1.261 232 Y CB 0.714 38.755 38.460 -0.697 0.000 1.250 232 Y HN -0.321 nan 8.280 nan 0.000 0.506 233 Y N 1.115 121.501 120.300 0.144 0.000 2.328 233 Y HA 0.640 5.190 4.550 -0.001 0.000 0.333 233 Y C 0.222 176.167 175.900 0.075 0.000 0.958 233 Y CA -1.419 56.724 58.100 0.072 0.000 1.167 233 Y CB 0.973 39.484 38.460 0.085 0.000 1.151 233 Y HN 0.056 nan 8.280 nan 0.000 0.470 234 A N 1.853 124.801 122.820 0.214 0.000 2.407 234 A HA 0.489 4.809 4.320 -0.001 0.000 0.248 234 A C 1.304 179.021 177.584 0.221 0.000 1.082 234 A CA 0.424 52.581 52.037 0.200 0.000 0.785 234 A CB -0.490 18.618 19.000 0.180 0.000 1.020 234 A HN 1.571 nan 8.150 nan 0.000 0.489 235 G N -0.185 108.778 108.800 0.273 0.000 2.153 235 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.252 235 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.252 235 G C 0.120 175.147 174.900 0.211 0.000 0.994 235 G CA 0.321 45.547 45.100 0.210 0.000 0.698 235 G HN 1.212 nan 8.290 nan 0.000 0.521 236 C N -0.132 119.348 119.300 0.300 0.000 2.408 236 C HA 0.962 5.422 4.460 -0.001 0.000 0.321 236 C C 1.011 176.171 174.990 0.283 0.000 1.245 236 C CA 0.429 59.591 59.018 0.240 0.000 1.523 236 C CB 0.820 28.654 27.740 0.156 0.000 2.178 236 C HN 2.065 nan 8.230 nan 0.000 0.488 237 G N 2.029 110.988 108.800 0.266 0.000 2.337 237 G HA2 0.177 4.136 3.960 -0.001 0.000 0.197 237 G HA3 0.177 4.136 3.960 -0.001 0.000 0.197 237 G C -1.491 173.553 174.900 0.239 0.000 1.238 237 G CA -0.548 44.661 45.100 0.182 0.000 1.119 237 G HN 0.881 nan 8.290 nan 0.000 0.514 238 L N 0.745 122.005 121.223 0.062 0.000 2.305 238 L HA 0.833 5.172 4.340 -0.001 0.000 0.281 238 L C -0.755 176.081 176.870 -0.056 0.000 1.085 238 L CA -0.588 54.294 54.840 0.070 0.000 0.813 238 L CB 0.494 42.531 42.059 -0.037 0.000 1.157 238 L HN 0.594 nan 8.230 nan 0.000 0.436 239 Y N 3.068 123.478 120.300 0.184 0.000 2.581 239 Y HA 0.484 5.034 4.550 -0.001 0.000 0.345 239 Y C -0.472 175.564 175.900 0.228 0.000 1.036 239 Y CA -0.922 57.294 58.100 0.193 0.000 1.042 239 Y CB 1.786 40.358 38.460 0.186 0.000 1.289 239 Y HN 0.424 nan 8.280 nan 0.000 0.471 240 K N 1.510 122.090 120.400 0.299 0.000 2.265 240 K HA 0.622 4.941 4.320 -0.001 0.000 0.267 240 K C -1.244 175.397 176.600 0.068 0.000 0.994 240 K CA -0.296 56.055 56.287 0.106 0.000 0.860 240 K CB 0.643 33.155 32.500 0.020 0.000 1.099 240 K HN 0.723 nan 8.250 nan 0.000 0.448 241 C N 1.824 121.118 119.300 -0.010 0.000 2.464 241 C HA 0.418 4.878 4.460 -0.001 0.000 0.398 241 C C 2.052 176.988 174.990 -0.090 0.000 1.451 241 C CA -0.419 58.577 59.018 -0.037 0.000 1.986 241 C CB 1.003 28.717 27.740 -0.045 0.000 2.004 241 C HN 1.026 nan 8.230 nan 0.000 0.530 242 A N 1.009 123.770 122.820 -0.098 0.000 1.908 242 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 242 A C 1.241 178.759 177.584 -0.110 0.000 1.181 242 A CA 2.517 54.489 52.037 -0.108 0.000 0.627 242 A CB -0.454 18.475 19.000 -0.118 0.000 0.818 242 A HN 0.959 nan 8.150 nan 0.000 0.445 243 D N -2.825 117.512 120.400 -0.105 0.000 2.623 243 D HA 0.449 5.088 4.640 -0.001 0.000 0.252 243 D C 0.502 176.735 176.300 -0.112 0.000 1.294 243 D CA 0.601 54.542 54.000 -0.099 0.000 0.824 243 D CB -0.195 40.562 40.800 -0.072 0.000 1.070 243 D HN 0.717 nan 8.370 nan 0.000 0.487 244 G N -0.793 107.905 108.800 -0.170 0.000 2.350 244 G HA2 0.180 4.139 3.960 -0.001 0.000 0.282 244 G HA3 0.180 4.139 3.960 -0.001 0.000 0.282 244 G C -1.900 172.864 174.900 -0.227 0.000 1.314 244 G CA -1.154 43.809 45.100 -0.229 0.000 0.915 244 G HN 0.002 nan 8.290 nan 0.000 0.499 245 Y N 0.138 120.456 120.300 0.031 0.000 2.387 245 Y HA 0.753 5.302 4.550 -0.001 0.000 0.330 245 Y C 1.145 177.086 175.900 0.068 0.000 1.133 245 Y CA -0.236 57.897 58.100 0.054 0.000 1.152 245 Y CB 1.578 40.064 38.460 0.044 0.000 1.215 245 Y HN 0.710 nan 8.280 nan 0.000 0.466 246 I N 0.128 120.871 120.570 0.288 0.000 3.074 246 I HA 0.893 5.063 4.170 -0.001 0.000 0.310 246 I C -0.959 175.313 176.117 0.257 0.000 1.153 246 I CA -1.417 60.017 61.300 0.224 0.000 0.993 246 I CB 2.059 40.168 38.000 0.182 0.000 1.237 246 I HN 0.412 nan 8.210 nan 0.000 0.443 250 L N 3.581 124.747 121.223 -0.094 0.000 2.404 250 L HA 0.266 4.605 4.340 -0.001 0.000 0.277 250 L C -1.144 175.661 176.870 -0.108 0.000 1.184 250 L CA -0.161 54.594 54.840 -0.142 0.000 1.013 250 L CB 0.342 42.339 42.059 -0.104 0.000 1.318 250 L HN 0.226 nan 8.230 nan 0.000 0.435 251 V N 3.836 123.674 119.914 -0.127 0.000 2.638 251 V HA 0.962 5.082 4.120 -0.001 0.000 0.306 251 V C 0.275 176.305 176.094 -0.108 0.000 1.052 251 V CA -0.165 62.073 62.300 -0.104 0.000 0.885 251 V CB 1.268 33.031 31.823 -0.100 0.000 0.999 251 V HN 0.887 nan 8.190 nan 0.000 0.424 252 G N 3.324 112.068 108.800 -0.094 0.000 2.525 252 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.685 252 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.685 252 G C -0.059 174.777 174.900 -0.108 0.000 1.285 252 G CA -0.308 44.738 45.100 -0.090 0.000 0.849 252 G HN 0.601 nan 8.290 nan 0.000 0.653 253 I N 0.595 121.110 120.570 -0.091 0.000 2.142 253 I HA -0.137 4.033 4.170 -0.001 0.000 0.240 253 I C 3.110 179.153 176.117 -0.123 0.000 1.078 253 I CA 2.458 63.697 61.300 -0.102 0.000 1.343 253 I CB -0.403 37.553 38.000 -0.074 0.000 1.046 253 I HN 0.827 nan 8.210 nan 0.000 0.405 254 T N -2.122 112.371 114.554 -0.102 0.000 2.942 254 T HA -0.102 4.247 4.350 -0.001 0.000 0.265 254 T C 1.774 176.400 174.700 -0.123 0.000 1.062 254 T CA 0.671 62.712 62.100 -0.099 0.000 1.139 254 T CB -0.251 68.574 68.868 -0.071 0.000 0.883 254 T HN 0.190 nan 8.240 nan 0.000 0.468 255 Q N 1.189 120.906 119.800 -0.138 0.000 2.045 255 Q HA 0.052 4.392 4.340 -0.001 0.000 0.206 255 Q C 2.265 178.141 176.000 -0.208 0.000 0.991 255 Q CA 1.838 57.534 55.803 -0.178 0.000 0.851 255 Q CB -0.644 27.981 28.738 -0.189 0.000 0.911 255 Q HN 0.584 nan 8.270 nan 0.000 0.418 256 I N 0.245 120.674 120.570 -0.235 0.000 2.202 256 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 256 I C 2.079 177.957 176.117 -0.399 0.000 1.091 256 I CA 1.242 62.323 61.300 -0.364 0.000 1.368 256 I CB -0.268 37.471 38.000 -0.435 0.000 1.058 256 I HN 0.295 nan 8.210 nan 0.000 0.410 257 E N 0.483 120.515 120.200 -0.279 0.000 2.031 257 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 257 E C 2.121 178.666 176.600 -0.093 0.000 0.994 257 E CA 1.154 57.441 56.400 -0.188 0.000 0.800 257 E CB -0.050 29.573 29.700 -0.128 0.000 0.752 257 E HN 0.391 nan 8.360 nan 0.000 0.447 258 E N 0.305 120.449 120.200 -0.094 0.000 2.152 258 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 258 E C 2.163 178.712 176.600 -0.085 0.000 0.983 258 E CA 0.457 56.816 56.400 -0.068 0.000 0.818 258 E CB -0.618 29.044 29.700 -0.063 0.000 0.758 258 E HN 0.275 nan 8.360 nan 0.000 0.467 259 C N 0.321 119.557 119.300 -0.108 0.000 2.446 259 C HA -0.112 4.348 4.460 -0.001 0.000 0.277 259 C C 2.500 177.472 174.990 -0.030 0.000 1.275 259 C CA 0.280 59.212 59.018 -0.143 0.000 1.727 259 C CB -1.285 26.361 27.740 -0.156 0.000 2.010 259 C HN 0.227 nan 8.230 nan 0.000 0.486 260 F N 1.675 121.507 119.950 -0.197 0.000 2.171 260 F HA -0.034 4.493 4.527 -0.000 0.000 0.300 260 F C 2.387 178.094 175.800 -0.155 0.000 1.090 260 F CA 1.689 59.587 58.000 -0.170 0.000 1.293 260 F CB -0.731 38.182 39.000 -0.144 0.000 1.013 260 F HN 0.314 nan 8.300 nan 0.000 0.486 261 K N -0.177 120.256 120.400 0.054 0.000 2.057 261 K HA -0.165 4.155 4.320 -0.001 0.000 0.207 261 K C 1.696 178.272 176.600 -0.040 0.000 1.049 261 K CA 1.559 57.850 56.287 0.007 0.000 0.931 261 K CB -0.303 32.201 32.500 0.007 0.000 0.714 261 K HN 0.106 nan 8.250 nan 0.000 0.440 262 D N 1.035 121.361 120.400 -0.123 0.000 2.149 262 D HA -0.149 4.490 4.640 -0.001 0.000 0.198 262 D C 1.775 177.924 176.300 -0.250 0.000 0.990 262 D CA 1.163 55.039 54.000 -0.206 0.000 0.839 262 D CB -0.076 40.413 40.800 -0.519 0.000 0.948 262 D HN 0.412 nan 8.370 nan 0.000 0.460 263 I N -4.238 116.151 120.570 -0.301 0.000 3.728 263 I HA 0.325 4.495 4.170 -0.001 0.000 0.307 263 I C 1.036 177.120 176.117 -0.056 0.000 1.276 263 I CA 0.589 61.772 61.300 -0.195 0.000 1.285 263 I CB 0.306 38.162 38.000 -0.239 0.000 1.038 263 I HN 0.028 nan 8.210 nan 0.000 0.445 264 G N 2.300 111.069 108.800 -0.050 0.000 2.135 264 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.183 264 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.183 264 G C 0.105 174.992 174.900 -0.022 0.000 1.004 264 G CA 0.042 45.144 45.100 0.003 0.000 0.677 264 G HN 0.383 nan 8.290 nan 0.000 0.512 265 L N 0.001 121.132 121.223 -0.153 0.000 3.202 265 L HA 0.457 4.796 4.340 -0.001 0.000 0.278 265 L C 2.292 179.003 176.870 -0.266 0.000 1.268 265 L CA 0.345 54.953 54.840 -0.388 0.000 1.034 265 L CB 0.282 41.923 42.059 -0.696 0.000 1.407 265 L HN 0.276 nan 8.230 nan 0.000 0.581 266 A N 0.218 123.012 122.820 -0.043 0.000 1.978 266 A HA -0.256 4.064 4.320 -0.001 0.000 0.220 266 A C 1.964 179.559 177.584 0.017 0.000 1.170 266 A CA 2.162 54.219 52.037 0.034 0.000 0.636 266 A CB -0.755 18.282 19.000 0.062 0.000 0.810 266 A HN 0.777 nan 8.150 nan 0.000 0.448 267 H N -1.355 117.716 119.070 0.001 0.000 2.545 267 H HA 0.179 4.735 4.556 0.000 0.000 0.282 267 H C 1.353 176.671 175.328 -0.016 0.000 1.020 267 H CA 1.037 57.074 56.048 -0.018 0.000 1.243 267 H CB -0.445 29.286 29.762 -0.052 0.000 1.377 267 H HN 0.408 nan 8.280 nan 0.000 0.581 268 L N 0.545 121.588 121.223 -0.300 0.000 2.492 268 L HA 0.125 4.465 4.340 -0.001 0.000 0.223 268 L C 0.411 177.304 176.870 0.038 0.000 1.132 268 L CA -0.055 54.719 54.840 -0.111 0.000 0.850 268 L CB -0.080 41.925 42.059 -0.090 0.000 0.966 268 L HN 0.238 nan 8.230 nan 0.000 0.454 269 L N 0.127 121.372 121.223 0.036 0.000 2.417 269 L HA 0.291 4.631 4.340 -0.001 0.000 0.268 269 L C 1.223 178.096 176.870 0.005 0.000 1.158 269 L CA 0.155 54.996 54.840 0.002 0.000 0.819 269 L CB 0.369 42.416 42.059 -0.019 0.000 1.112 269 L HN 0.249 nan 8.230 nan 0.000 0.458 270 G N 1.158 109.953 108.800 -0.008 0.000 2.246 270 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.273 270 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.273 270 G C 0.116 175.027 174.900 0.019 0.000 1.055 270 G CA 0.376 45.477 45.100 0.002 0.000 0.851 270 G HN 0.875 nan 8.290 nan 0.000 0.500 271 T N -4.090 110.483 114.554 0.031 0.000 2.930 271 T HA 0.747 5.096 4.350 -0.001 0.000 0.290 271 T C -1.304 173.426 174.700 0.050 0.000 1.052 271 T CA -1.318 60.813 62.100 0.052 0.000 1.017 271 T CB 2.816 71.733 68.868 0.083 0.000 1.137 271 T HN -0.148 nan 8.240 nan 0.000 0.511 272 P HA -0.077 nan 4.420 nan 0.000 0.217 272 P C 0.940 178.272 177.300 0.053 0.000 1.148 272 P CA 1.140 64.266 63.100 0.043 0.000 0.828 272 P CB 0.086 31.810 31.700 0.041 0.000 0.783 273 E N -1.397 118.861 120.200 0.095 0.000 2.170 273 E HA 0.036 4.385 4.350 -0.001 0.000 0.191 273 E C 0.561 177.228 176.600 0.112 0.000 0.981 273 E CA 0.772 57.242 56.400 0.117 0.000 0.830 273 E CB 0.051 29.890 29.700 0.232 0.000 0.775 273 E HN 0.188 nan 8.360 nan 0.000 0.470 274 I N 1.621 122.248 120.570 0.096 0.000 2.796 274 I HA 0.273 4.442 4.170 -0.001 0.000 0.279 274 I C -2.642 173.480 176.117 0.008 0.000 1.289 274 I CA -2.521 58.809 61.300 0.049 0.000 1.021 274 I CB 0.719 38.749 38.000 0.051 0.000 1.414 274 I HN -0.237 nan 8.210 nan 0.000 0.562 275 P HA 0.019 nan 4.420 nan 0.000 0.267 275 P C 0.278 177.563 177.300 -0.026 0.000 1.200 275 P CA 0.080 63.177 63.100 -0.005 0.000 0.772 275 P CB 0.793 32.491 31.700 -0.004 0.000 0.855 276 E N 1.498 121.683 120.200 -0.024 0.000 2.502 276 E HA 0.154 4.504 4.350 -0.001 0.000 0.261 276 E C 1.106 177.686 176.600 -0.034 0.000 0.974 276 E CA 1.133 57.513 56.400 -0.034 0.000 0.936 276 E CB -0.573 29.113 29.700 -0.024 0.000 0.926 276 E HN 0.750 nan 8.360 nan 0.000 0.459 277 G N 3.123 111.895 108.800 -0.046 0.000 2.157 277 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.248 277 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.248 277 G C 0.315 175.192 174.900 -0.039 0.000 0.979 277 G CA 0.254 45.330 45.100 -0.040 0.000 0.650 277 G HN 0.625 nan 8.290 nan 0.000 0.529 278 T N 0.475 114.998 114.554 -0.052 0.000 2.902 278 T HA 0.333 4.682 4.350 -0.001 0.000 0.301 278 T C 1.375 176.044 174.700 -0.051 0.000 1.012 278 T CA 0.851 62.927 62.100 -0.039 0.000 1.151 278 T CB 1.346 70.181 68.868 -0.055 0.000 0.946 278 T HN 0.431 nan 8.240 nan 0.000 0.542 279 Q N 1.170 120.964 119.800 -0.010 0.000 2.396 279 Q HA 0.356 4.695 4.340 -0.001 0.000 0.220 279 Q C -0.335 175.660 176.000 -0.009 0.000 0.900 279 Q CA 0.117 55.908 55.803 -0.019 0.000 0.925 279 Q CB 0.432 29.171 28.738 0.002 0.000 1.065 279 Q HN 0.410 nan 8.270 nan 0.000 0.535 280 L N 0.368 121.625 121.223 0.057 0.000 2.710 280 L HA 0.400 4.739 4.340 -0.001 0.000 0.262 280 L C -1.759 175.240 176.870 0.215 0.000 0.940 280 L CA -0.329 54.566 54.840 0.091 0.000 0.944 280 L CB 1.495 43.599 42.059 0.075 0.000 1.348 280 L HN -0.048 nan 8.230 nan 0.000 0.425 281 I N 4.840 125.518 120.570 0.179 0.000 2.379 281 I HA 0.187 4.357 4.170 -0.001 0.000 0.290 281 I C -0.355 175.902 176.117 0.233 0.000 1.063 281 I CA -0.244 61.183 61.300 0.213 0.000 1.351 281 I CB 0.408 38.509 38.000 0.168 0.000 1.410 281 I HN 0.577 nan 8.210 nan 0.000 0.505 282 H N 6.088 125.207 119.070 0.083 0.000 2.846 282 H HA 0.250 4.806 4.556 -0.001 0.000 0.278 282 H C 0.965 176.193 175.328 -0.167 0.000 1.117 282 H CA -0.113 55.871 56.048 -0.107 0.000 1.406 282 H CB 0.670 30.335 29.762 -0.162 0.000 1.445 282 H HN 0.434 nan 8.280 nan 0.000 0.469 283 R N 2.490 122.915 120.500 -0.125 0.000 2.066 283 R HA -0.134 4.206 4.340 -0.001 0.000 0.232 283 R C 1.203 177.426 176.300 -0.128 0.000 1.131 283 R CA 1.416 57.470 56.100 -0.076 0.000 0.955 283 R CB -0.033 30.235 30.300 -0.052 0.000 0.851 283 R HN 0.527 nan 8.270 nan 0.000 0.432 284 I N 1.314 121.737 120.570 -0.245 0.000 2.141 284 I HA -0.401 3.769 4.170 -0.001 0.000 0.243 284 I C 2.345 178.374 176.117 -0.146 0.000 1.035 284 I CA 2.260 63.427 61.300 -0.223 0.000 1.302 284 I CB -0.892 36.901 38.000 -0.345 0.000 1.006 284 I HN 0.383 nan 8.210 nan 0.000 0.413 285 E N 0.119 120.238 120.200 -0.134 0.000 2.400 285 E HA -0.026 4.324 4.350 -0.001 0.000 0.195 285 E C 0.751 177.313 176.600 -0.063 0.000 1.012 285 E CA 0.134 56.479 56.400 -0.092 0.000 0.875 285 E CB -0.006 29.638 29.700 -0.093 0.000 0.859 285 E HN 0.471 nan 8.360 nan 0.000 0.498 286 C N 3.027 122.304 119.300 -0.039 0.000 2.442 286 C HA 0.306 4.766 4.460 -0.001 0.000 0.362 286 C C -1.346 173.604 174.990 -0.067 0.000 1.242 286 C CA -1.863 57.148 59.018 -0.011 0.000 1.741 286 C CB 0.432 28.209 27.740 0.063 0.000 2.378 286 C HN 0.236 nan 8.230 nan 0.000 0.549 287 P HA -0.091 nan 4.420 nan 0.000 0.221 287 P C -0.005 177.050 177.300 -0.409 0.000 1.145 287 P CA 1.486 64.384 63.100 -0.337 0.000 0.795 287 P CB -0.078 31.307 31.700 -0.524 0.000 0.775 288 Y N -1.750 118.562 120.300 0.019 0.000 2.658 288 Y HA 0.360 4.909 4.550 -0.001 0.000 0.276 288 Y C 2.229 178.136 175.900 0.011 0.000 1.167 288 Y CA -0.343 57.764 58.100 0.012 0.000 1.230 288 Y CB -0.864 37.602 38.460 0.010 0.000 1.144 288 Y HN -0.099 nan 8.280 nan 0.000 0.529 289 G N 1.737 110.597 108.800 0.100 0.000 2.491 289 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.218 289 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.218 289 G C -0.495 174.448 174.900 0.072 0.000 1.180 289 G CA 0.863 46.012 45.100 0.082 0.000 0.774 289 G HN 0.283 nan 8.290 nan 0.000 0.562 290 P HA -0.052 nan 4.420 nan 0.000 0.216 290 P C 1.981 179.317 177.300 0.061 0.000 1.150 290 P CA 0.449 63.580 63.100 0.050 0.000 0.837 290 P CB -0.075 31.646 31.700 0.035 0.000 0.786 291 L N -0.523 120.749 121.223 0.082 0.000 2.046 291 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 291 L C 2.177 179.038 176.870 -0.014 0.000 1.077 291 L CA 1.768 56.641 54.840 0.055 0.000 0.747 291 L CB -1.182 40.936 42.059 0.098 0.000 0.896 291 L HN -0.202 nan 8.230 nan 0.000 0.432 292 V N -0.030 119.866 119.914 -0.031 0.000 2.287 292 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 292 V C 2.659 178.752 176.094 -0.002 0.000 1.053 292 V CA 1.970 64.202 62.300 -0.113 0.000 1.027 292 V CB -0.745 31.054 31.823 -0.041 0.000 0.646 292 V HN 0.475 nan 8.190 nan 0.000 0.447 293 E N -0.154 120.093 120.200 0.078 0.000 2.106 293 E HA -0.237 4.113 4.350 -0.001 0.000 0.192 293 E C 2.175 178.853 176.600 0.129 0.000 0.984 293 E CA 1.328 57.817 56.400 0.148 0.000 0.806 293 E CB -0.270 29.507 29.700 0.128 0.000 0.750 293 E HN 0.786 nan 8.360 nan 0.000 0.458 294 E N 0.964 121.211 120.200 0.078 0.000 2.038 294 E HA -0.209 4.141 4.350 -0.001 0.000 0.195 294 E C 1.811 178.457 176.600 0.078 0.000 1.000 294 E CA 1.153 57.596 56.400 0.071 0.000 0.803 294 E CB 0.206 29.935 29.700 0.048 0.000 0.750 294 E HN -0.052 nan 8.360 nan 0.000 0.448 295 K N 0.377 120.801 120.400 0.039 0.000 2.103 295 K HA -0.118 4.202 4.320 -0.001 0.000 0.204 295 K C 2.223 178.882 176.600 0.099 0.000 1.052 295 K CA 0.454 56.762 56.287 0.036 0.000 0.945 295 K CB -0.518 31.942 32.500 -0.067 0.000 0.722 295 K HN 0.200 nan 8.250 nan 0.000 0.443 296 L N 2.269 123.545 121.223 0.089 0.000 2.017 296 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 296 L C 1.501 178.537 176.870 0.276 0.000 1.073 296 L CA 1.934 56.865 54.840 0.152 0.000 0.745 296 L CB -0.660 41.462 42.059 0.104 0.000 0.894 296 L HN 0.084 nan 8.230 nan 0.000 0.432 297 D N -0.252 120.314 120.400 0.276 0.000 2.123 297 D HA -0.173 4.467 4.640 -0.001 0.000 0.196 297 D C 2.182 178.605 176.300 0.205 0.000 0.992 297 D CA 1.575 55.736 54.000 0.269 0.000 0.833 297 D CB -0.216 40.703 40.800 0.198 0.000 0.954 297 D HN 0.475 nan 8.370 nan 0.000 0.455 298 A N -0.028 122.899 122.820 0.179 0.000 1.902 298 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 298 A C 2.180 179.872 177.584 0.181 0.000 1.181 298 A CA 1.369 53.489 52.037 0.139 0.000 0.623 298 A CB -1.169 17.900 19.000 0.114 0.000 0.818 298 A HN 0.399 nan 8.150 nan 0.000 0.443 299 W N 0.576 121.919 121.300 0.071 0.000 2.379 299 W HA -0.105 4.554 4.660 -0.001 0.000 0.307 299 W C 1.767 178.401 176.519 0.191 0.000 1.200 299 W CA 1.799 59.218 57.345 0.125 0.000 1.297 299 W CB -0.277 29.260 29.460 0.129 0.000 1.140 299 W HN 0.242 nan 8.180 nan 0.000 0.507 300 L N 0.632 122.086 121.223 0.385 0.000 2.127 300 L HA -0.197 4.143 4.340 -0.001 0.000 0.211 300 L C 2.591 179.460 176.870 -0.001 0.000 1.089 300 L CA 1.343 56.280 54.840 0.163 0.000 0.757 300 L CB -1.232 40.979 42.059 0.254 0.000 0.899 300 L HN 0.106 nan 8.230 nan 0.000 0.434 301 A N -0.483 122.344 122.820 0.012 0.000 2.172 301 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 301 A C 2.148 179.646 177.584 -0.143 0.000 1.154 301 A CA 1.684 53.693 52.037 -0.047 0.000 0.701 301 A CB -0.658 18.335 19.000 -0.012 0.000 0.789 301 A HN 0.510 nan 8.150 nan 0.000 0.465 302 T N -3.914 110.482 114.554 -0.263 0.000 3.069 302 T HA 0.301 4.651 4.350 -0.001 0.000 0.252 302 T C 0.190 174.515 174.700 -0.624 0.000 1.053 302 T CA -0.148 61.700 62.100 -0.421 0.000 0.964 302 T CB -0.336 68.244 68.868 -0.480 0.000 1.005 302 T HN 0.503 nan 8.240 nan 0.000 0.532 303 H N 1.456 120.306 119.070 -0.366 0.000 2.622 303 H HA 0.562 5.118 4.556 -0.001 0.000 0.363 303 H C 0.234 175.401 175.328 -0.268 0.000 1.151 303 H CA -0.668 55.147 56.048 -0.388 0.000 1.184 303 H CB 1.766 31.138 29.762 -0.650 0.000 1.643 303 H HN 0.229 nan 8.280 nan 0.000 0.531 304 T N -0.673 113.836 114.554 -0.076 0.000 2.828 304 T HA 0.186 4.535 4.350 -0.001 0.000 0.290 304 T C 1.610 176.257 174.700 -0.090 0.000 1.019 304 T CA -0.637 61.415 62.100 -0.081 0.000 1.031 304 T CB 0.657 69.485 68.868 -0.067 0.000 1.001 304 T HN 0.534 nan 8.240 nan 0.000 0.531 305 I N 1.265 121.792 120.570 -0.071 0.000 2.151 305 I HA -0.227 3.943 4.170 -0.001 0.000 0.243 305 I C 2.999 179.075 176.117 -0.069 0.000 1.080 305 I CA 1.891 63.154 61.300 -0.061 0.000 1.339 305 I CB -0.869 37.116 38.000 -0.026 0.000 1.039 305 I HN 0.897 nan 8.210 nan 0.000 0.409 306 A N 0.271 123.059 122.820 -0.053 0.000 1.908 306 A HA -0.251 4.069 4.320 -0.001 0.000 0.218 306 A C 2.205 179.749 177.584 -0.067 0.000 1.181 306 A CA 1.891 53.901 52.037 -0.045 0.000 0.627 306 A CB -0.609 18.372 19.000 -0.031 0.000 0.818 306 A HN 0.473 nan 8.150 nan 0.000 0.445 307 E N -0.509 119.637 120.200 -0.089 0.000 2.077 307 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 307 E C 1.991 178.463 176.600 -0.213 0.000 0.989 307 E CA 1.267 57.595 56.400 -0.121 0.000 0.800 307 E CB -0.230 29.413 29.700 -0.096 0.000 0.746 307 E HN 0.412 nan 8.360 nan 0.000 0.452 308 V N 1.487 121.231 119.914 -0.283 0.000 2.343 308 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 308 V C 2.093 177.968 176.094 -0.364 0.000 1.051 308 V CA 1.715 63.746 62.300 -0.448 0.000 1.036 308 V CB -0.367 31.171 31.823 -0.475 0.000 0.654 308 V HN 0.180 nan 8.190 nan 0.000 0.451 309 K N -0.145 120.158 120.400 -0.161 0.000 2.097 309 K HA -0.231 4.089 4.320 -0.001 0.000 0.206 309 K C 2.227 178.839 176.600 0.020 0.000 1.049 309 K CA 1.717 57.989 56.287 -0.026 0.000 0.933 309 K CB -0.126 32.378 32.500 0.007 0.000 0.717 309 K HN 0.608 nan 8.250 nan 0.000 0.442 310 E N 0.946 121.138 120.200 -0.013 0.000 2.031 310 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 310 E C 2.155 178.788 176.600 0.055 0.000 0.994 310 E CA 1.144 57.554 56.400 0.017 0.000 0.800 310 E CB 0.050 29.748 29.700 -0.003 0.000 0.752 310 E HN -0.019 nan 8.360 nan 0.000 0.447 311 R N -0.054 120.476 120.500 0.050 0.000 2.083 311 R HA -0.128 4.212 4.340 -0.001 0.000 0.237 311 R C 2.061 178.533 176.300 0.286 0.000 1.137 311 R CA 1.656 57.843 56.100 0.144 0.000 0.951 311 R CB -0.864 29.547 30.300 0.185 0.000 0.851 311 R HN 0.262 nan 8.270 nan 0.000 0.434 312 F N 0.280 120.259 119.950 0.048 0.000 2.293 312 F HA 0.112 4.638 4.527 -0.001 0.000 0.300 312 F C 2.257 178.062 175.800 0.009 0.000 1.086 312 F CA 0.589 58.601 58.000 0.020 0.000 1.375 312 F CB -1.242 37.775 39.000 0.027 0.000 1.045 312 F HN 0.191 nan 8.300 nan 0.000 0.516 313 A N 0.069 123.007 122.820 0.196 0.000 1.898 313 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 313 A C 2.155 179.784 177.584 0.076 0.000 1.181 313 A CA 1.549 53.650 52.037 0.106 0.000 0.620 313 A CB -0.752 18.294 19.000 0.077 0.000 0.819 313 A HN 0.382 nan 8.150 nan 0.000 0.442 314 E N -0.173 120.076 120.200 0.083 0.000 2.085 314 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 314 E C 1.511 178.136 176.600 0.041 0.000 0.994 314 E CA 1.263 57.698 56.400 0.057 0.000 0.801 314 E CB -0.252 29.486 29.700 0.062 0.000 0.743 314 E HN 0.619 nan 8.360 nan 0.000 0.453 315 L N 0.562 121.815 121.223 0.051 0.000 2.592 315 L HA 0.084 4.423 4.340 -0.001 0.000 0.227 315 L C 0.033 176.876 176.870 -0.045 0.000 1.127 315 L CA -0.203 54.632 54.840 -0.008 0.000 0.884 315 L CB -0.184 41.856 42.059 -0.031 0.000 1.065 315 L HN 0.121 nan 8.230 nan 0.000 0.457 316 N N 1.218 119.908 118.700 -0.016 0.000 2.727 316 N HA -0.185 4.554 4.740 -0.001 0.000 0.249 316 N C -0.268 175.192 175.510 -0.083 0.000 1.048 316 N CA 0.827 53.858 53.050 -0.031 0.000 0.714 316 N CB -1.283 37.184 38.487 -0.033 0.000 0.959 316 N HN 0.345 nan 8.380 nan 0.000 0.544 317 I N 0.716 121.208 120.570 -0.130 0.000 2.315 317 I HA 0.293 4.463 4.170 -0.001 0.000 0.291 317 I C 1.067 177.108 176.117 -0.127 0.000 1.006 317 I CA -0.556 60.587 61.300 -0.263 0.000 1.265 317 I CB 1.257 38.818 38.000 -0.733 0.000 1.387 317 I HN 0.161 nan 8.210 nan 0.000 0.475 318 A N 6.662 129.429 122.820 -0.089 0.000 2.520 318 A HA 0.382 4.702 4.320 -0.001 0.000 0.245 318 A C 0.044 177.656 177.584 0.046 0.000 1.072 318 A CA -0.130 51.900 52.037 -0.011 0.000 0.761 318 A CB -0.251 18.737 19.000 -0.019 0.000 1.004 318 A HN 0.990 nan 8.150 nan 0.000 0.499 319 C N -0.249 119.119 119.300 0.113 0.000 3.321 319 C HA 0.977 5.436 4.460 -0.001 0.000 0.329 319 C C -0.350 174.720 174.990 0.132 0.000 1.394 319 C CA -0.144 58.976 59.018 0.170 0.000 1.291 319 C CB 0.978 28.918 27.740 0.333 0.000 1.606 319 C HN 2.271 nan 8.230 nan 0.000 0.463 320 A N 1.057 123.956 122.820 0.132 0.000 2.589 320 A HA 0.747 5.066 4.320 -0.001 0.000 0.296 320 A C -1.033 176.617 177.584 0.110 0.000 1.062 320 A CA -0.449 51.652 52.037 0.106 0.000 0.686 320 A CB 1.157 20.211 19.000 0.089 0.000 1.282 320 A HN 1.199 nan 8.150 nan 0.000 0.404 321 K N 1.238 121.693 120.400 0.092 0.000 2.382 321 K HA 0.396 4.716 4.320 -0.001 0.000 0.275 321 K C -0.492 176.167 176.600 0.097 0.000 1.009 321 K CA -0.217 56.125 56.287 0.092 0.000 0.970 321 K CB 0.516 33.056 32.500 0.067 0.000 0.934 321 K HN 0.452 nan 8.250 nan 0.000 0.479 322 V N 6.686 126.671 119.914 0.118 0.000 2.397 322 V HA 0.066 4.186 4.120 -0.001 0.000 0.262 322 V C 0.352 176.495 176.094 0.082 0.000 1.047 322 V CA -0.209 62.150 62.300 0.099 0.000 1.003 322 V CB -0.042 31.845 31.823 0.106 0.000 1.037 322 V HN 0.626 nan 8.190 nan 0.000 0.480 323 L N 5.487 126.745 121.223 0.057 0.000 2.349 323 L HA 0.368 4.708 4.340 -0.001 0.000 0.275 323 L C 1.029 177.913 176.870 0.023 0.000 1.115 323 L CA -0.201 54.660 54.840 0.034 0.000 0.820 323 L CB 1.190 43.259 42.059 0.018 0.000 1.135 323 L HN 0.739 nan 8.230 nan 0.000 0.445 324 T N -0.946 113.617 114.554 0.014 0.000 2.849 324 T HA 0.216 4.566 4.350 -0.001 0.000 0.284 324 T C 1.265 175.953 174.700 -0.020 0.000 1.004 324 T CA -0.924 61.179 62.100 0.006 0.000 1.021 324 T CB 1.715 70.591 68.868 0.012 0.000 1.013 324 T HN 0.248 nan 8.240 nan 0.000 0.527 325 V N 2.191 122.095 119.914 -0.017 0.000 2.392 325 V HA -0.058 4.062 4.120 -0.001 0.000 0.249 325 V C -0.496 175.567 176.094 -0.052 0.000 1.059 325 V CA 1.543 63.824 62.300 -0.031 0.000 1.051 325 V CB -1.647 30.170 31.823 -0.011 0.000 0.658 325 V HN 0.807 nan 8.190 nan 0.000 0.455 326 P HA -0.118 nan 4.420 nan 0.000 0.228 326 P C 1.200 178.460 177.300 -0.066 0.000 1.151 326 P CA 1.074 64.147 63.100 -0.044 0.000 0.770 326 P CB -0.038 31.647 31.700 -0.026 0.000 0.786 327 E N -1.285 118.866 120.200 -0.081 0.000 2.474 327 E HA 0.086 4.436 4.350 -0.001 0.000 0.194 327 E C 1.569 178.057 176.600 -0.187 0.000 1.041 327 E CA 0.054 56.396 56.400 -0.096 0.000 0.874 327 E CB -0.154 29.510 29.700 -0.060 0.000 0.914 327 E HN 0.299 nan 8.360 nan 0.000 0.498 328 L N 0.451 121.502 121.223 -0.287 0.000 2.127 328 L HA -0.039 4.301 4.340 -0.001 0.000 0.203 328 L C 2.156 178.666 176.870 -0.601 0.000 1.080 328 L CA 0.927 55.378 54.840 -0.649 0.000 0.768 328 L CB -0.255 41.382 42.059 -0.704 0.000 0.924 328 L HN 0.075 nan 8.230 nan 0.000 0.444 329 E N 0.397 120.424 120.200 -0.289 0.000 2.153 329 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 329 E C 2.053 178.609 176.600 -0.072 0.000 0.988 329 E CA 1.589 57.907 56.400 -0.137 0.000 0.811 329 E CB 0.043 29.704 29.700 -0.066 0.000 0.746 329 E HN 0.475 nan 8.360 nan 0.000 0.466 330 S N 0.313 115.965 115.700 -0.081 0.000 2.556 330 S HA 0.003 4.473 4.470 -0.001 0.000 0.216 330 S C 0.642 175.235 174.600 -0.013 0.000 0.970 330 S CA -0.493 57.688 58.200 -0.031 0.000 0.912 330 S CB -0.070 63.114 63.200 -0.027 0.000 0.790 330 S HN 0.089 nan 8.310 nan 0.000 0.504 331 N N 2.852 121.527 118.700 -0.042 0.000 2.483 331 N HA 0.108 4.848 4.740 -0.001 0.000 0.264 331 N C -1.953 173.626 175.510 0.116 0.000 1.197 331 N CA -1.122 51.948 53.050 0.033 0.000 0.927 331 N CB 1.235 39.745 38.487 0.038 0.000 1.065 331 N HN -0.025 nan 8.380 nan 0.000 0.461 332 P HA -0.152 nan 4.420 nan 0.000 0.216 332 P C 1.094 178.455 177.300 0.101 0.000 1.150 332 P CA 1.318 64.468 63.100 0.083 0.000 0.843 332 P CB 0.296 32.030 31.700 0.057 0.000 0.787 333 Q N -1.398 118.478 119.800 0.126 0.000 2.079 333 Q HA -0.171 4.169 4.340 -0.001 0.000 0.200 333 Q C 2.007 178.059 176.000 0.087 0.000 0.974 333 Q CA 1.734 57.586 55.803 0.081 0.000 0.840 333 Q CB -1.130 27.635 28.738 0.044 0.000 0.898 333 Q HN 0.276 nan 8.270 nan 0.000 0.430 334 Y N -1.099 119.211 120.300 0.016 0.000 2.165 334 Y HA -0.249 4.300 4.550 -0.001 0.000 0.286 334 Y C 2.218 178.131 175.900 0.022 0.000 1.155 334 Y CA 1.245 59.357 58.100 0.020 0.000 1.164 334 Y CB -0.205 38.268 38.460 0.022 0.000 0.978 334 Y HN -0.024 nan 8.280 nan 0.000 0.513 335 V N -0.324 119.706 119.914 0.193 0.000 2.295 335 V HA -0.354 3.765 4.120 -0.001 0.000 0.246 335 V C 2.471 178.611 176.094 0.076 0.000 1.049 335 V CA 1.811 64.178 62.300 0.112 0.000 1.024 335 V CB -1.307 30.565 31.823 0.080 0.000 0.648 335 V HN 0.486 nan 8.190 nan 0.000 0.447 336 A N -0.282 122.575 122.820 0.061 0.000 1.933 336 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 336 A C 2.288 179.887 177.584 0.025 0.000 1.175 336 A CA 1.639 53.697 52.037 0.037 0.000 0.628 336 A CB -0.409 18.608 19.000 0.027 0.000 0.814 336 A HN 0.536 nan 8.150 nan 0.000 0.444 337 R N -0.867 119.643 120.500 0.017 0.000 2.334 337 R HA 0.144 4.484 4.340 -0.001 0.000 0.216 337 R C -0.487 175.821 176.300 0.014 0.000 0.905 337 R CA 0.334 56.432 56.100 -0.004 0.000 1.064 337 R CB 0.039 30.310 30.300 -0.050 0.000 1.046 337 R HN 0.600 nan 8.270 nan 0.000 0.508 338 E N -0.167 120.060 120.200 0.044 0.000 2.297 338 E HA -0.230 4.119 4.350 -0.001 0.000 0.228 338 E C 0.313 176.956 176.600 0.072 0.000 1.213 338 E CA 0.363 56.802 56.400 0.066 0.000 0.712 338 E CB -1.123 28.611 29.700 0.057 0.000 1.202 338 E HN 0.208 nan 8.360 nan 0.000 0.376 339 S N -0.548 115.195 115.700 0.071 0.000 2.402 339 S HA -0.021 4.449 4.470 -0.001 0.000 0.229 339 S C 0.991 175.675 174.600 0.140 0.000 1.021 339 S CA 0.700 58.927 58.200 0.045 0.000 0.974 339 S CB 0.209 63.335 63.200 -0.124 0.000 0.800 339 S HN 0.303 nan 8.310 nan 0.000 0.484 340 I N 0.701 121.390 120.570 0.198 0.000 2.433 340 I HA 0.382 4.552 4.170 -0.001 0.000 0.292 340 I C 0.110 176.324 176.117 0.163 0.000 1.001 340 I CA -0.204 61.213 61.300 0.196 0.000 1.119 340 I CB 2.179 40.297 38.000 0.196 0.000 1.289 340 I HN -0.026 nan 8.210 nan 0.000 0.438 341 T N 4.336 119.008 114.554 0.196 0.000 2.669 341 T HA 0.547 4.896 4.350 -0.001 0.000 0.283 341 T C -1.389 173.438 174.700 0.212 0.000 1.019 341 T CA -0.440 61.774 62.100 0.190 0.000 1.039 341 T CB 1.766 70.750 68.868 0.193 0.000 1.374 341 T HN 0.607 nan 8.240 nan 0.000 0.523 342 Q N -0.162 119.757 119.800 0.199 0.000 2.389 342 Q HA 0.633 4.973 4.340 -0.001 0.000 0.277 342 Q C -1.713 174.430 176.000 0.239 0.000 1.082 342 Q CA -0.881 54.966 55.803 0.073 0.000 0.810 342 Q CB 2.588 31.310 28.738 -0.027 0.000 1.374 342 Q HN 0.742 nan 8.270 nan 0.000 0.422 343 W N -0.452 120.845 121.300 -0.005 0.000 3.018 343 W HA 0.523 5.183 4.660 -0.001 0.000 0.352 343 W C -1.505 175.005 176.519 -0.016 0.000 1.230 343 W CA -0.861 56.475 57.345 -0.015 0.000 1.162 343 W CB 0.739 30.180 29.460 -0.031 0.000 1.483 343 W HN 0.224 nan 8.180 nan 0.000 0.584 344 Q N 2.076 121.977 119.800 0.167 0.000 2.241 344 Q HA 0.307 4.646 4.340 -0.001 0.000 0.254 344 Q C 0.546 176.617 176.000 0.119 0.000 0.917 344 Q CA -0.324 55.505 55.803 0.043 0.000 0.919 344 Q CB 1.726 30.500 28.738 0.059 0.000 1.237 344 Q HN 0.623 nan 8.270 nan 0.000 0.434 348 G N 0.604 109.412 108.800 0.013 0.000 2.136 348 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.242 348 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.242 348 G C 0.077 174.970 174.900 -0.011 0.000 0.989 348 G CA 0.043 45.147 45.100 0.007 0.000 0.682 348 G HN 0.518 nan 8.290 nan 0.000 0.522 349 R N 0.025 120.509 120.500 -0.027 0.000 2.532 349 R HA 0.570 4.909 4.340 -0.001 0.000 0.272 349 R C 0.093 176.332 176.300 -0.102 0.000 1.032 349 R CA -0.274 55.794 56.100 -0.054 0.000 1.089 349 R CB 0.723 30.991 30.300 -0.054 0.000 1.098 349 R HN 0.130 nan 8.270 nan 0.000 0.526 350 T N 1.048 115.531 114.554 -0.118 0.000 2.832 350 T HA 0.153 4.502 4.350 -0.001 0.000 0.296 350 T C -0.498 174.029 174.700 -0.289 0.000 0.968 350 T CA -0.077 61.913 62.100 -0.183 0.000 1.107 350 T CB 0.499 69.292 68.868 -0.125 0.000 0.916 350 T HN 0.478 nan 8.240 nan 0.000 0.517 351 C N 4.579 123.561 119.300 -0.530 0.000 2.498 351 C HA 0.718 5.178 4.460 -0.001 0.000 0.316 351 C C -0.286 174.162 174.990 -0.903 0.000 1.209 351 C CA -0.918 57.649 59.018 -0.751 0.000 1.518 351 C CB 0.715 27.789 27.740 -1.111 0.000 2.147 351 C HN 1.005 nan 8.230 nan 0.000 0.483 352 K N 3.464 123.528 120.400 -0.560 0.000 2.203 352 K HA 0.808 5.128 4.320 -0.001 0.000 0.251 352 K C -0.058 176.447 176.600 -0.158 0.000 0.944 352 K CA 0.032 56.124 56.287 -0.324 0.000 0.829 352 K CB 1.731 34.150 32.500 -0.137 0.000 1.125 352 K HN 1.113 nan 8.250 nan 0.000 0.430 353 G N 2.315 111.208 108.800 0.154 0.000 2.320 353 G HA2 0.206 4.165 3.960 -0.001 0.000 0.296 353 G HA3 0.206 4.165 3.960 -0.001 0.000 0.296 353 G C -3.187 171.938 174.900 0.375 0.000 1.306 353 G CA -1.012 44.288 45.100 0.334 0.000 0.836 353 G HN 0.393 nan 8.290 nan 0.000 0.517 354 P HA 0.115 nan 4.420 nan 0.000 0.266 354 P C 0.066 177.454 177.300 0.148 0.000 1.195 354 P CA -0.235 62.977 63.100 0.187 0.000 0.768 354 P CB 0.511 32.292 31.700 0.134 0.000 0.838 355 N N 2.170 120.941 118.700 0.118 0.000 2.263 355 N HA 0.067 4.807 4.740 -0.001 0.000 0.239 355 N C 0.514 176.049 175.510 0.042 0.000 1.317 355 N CA -0.151 52.941 53.050 0.071 0.000 0.909 355 N CB 0.128 38.660 38.487 0.074 0.000 1.171 355 N HN 0.144 nan 8.380 nan 0.000 0.492 359 K N 0.379 120.594 120.400 -0.308 0.000 2.292 359 K HA 0.481 4.801 4.320 -0.001 0.000 0.270 359 K C -0.715 175.718 176.600 -0.278 0.000 1.062 359 K CA -0.218 55.958 56.287 -0.184 0.000 0.916 359 K CB 0.312 32.754 32.500 -0.097 0.000 1.166 359 K HN 0.189 nan 8.250 nan 0.000 0.458 360 F N 2.448 122.326 119.950 -0.120 0.000 2.438 360 F HA 0.077 4.603 4.527 -0.000 0.000 0.356 360 F C 1.617 177.378 175.800 -0.066 0.000 1.099 360 F CA -0.443 57.481 58.000 -0.126 0.000 1.185 360 F CB 0.883 39.785 39.000 -0.164 0.000 1.115 360 F HN 0.409 nan 8.300 nan 0.000 0.526 361 K N 2.217 122.675 120.400 0.095 0.000 1.984 361 K HA -0.119 4.201 4.320 -0.001 0.000 0.209 361 K C 1.413 178.051 176.600 0.064 0.000 1.046 361 K CA 1.708 58.027 56.287 0.054 0.000 0.934 361 K CB -0.160 32.352 32.500 0.021 0.000 0.717 361 K HN 0.495 nan 8.250 nan 0.000 0.438 362 N N 0.408 119.147 118.700 0.064 0.000 2.250 362 N HA -0.055 4.684 4.740 -0.001 0.000 0.181 362 N C -0.216 175.319 175.510 0.041 0.000 1.017 362 N CA 0.945 54.020 53.050 0.042 0.000 0.866 362 N CB -0.124 38.378 38.487 0.025 0.000 0.985 362 N HN 0.265 nan 8.380 nan 0.000 0.429 363 N N 1.120 119.846 118.700 0.043 0.000 2.844 363 N HA 0.228 4.968 4.740 -0.001 0.000 0.268 363 N C -2.817 172.727 175.510 0.056 0.000 1.574 363 N CA -0.992 52.067 53.050 0.015 0.000 0.838 363 N CB 1.878 40.317 38.487 -0.081 0.000 1.177 363 N HN 0.128 nan 8.380 nan 0.000 0.495 364 P HA 0.073 nan 4.420 nan 0.000 0.269 364 P C 0.631 178.097 177.300 0.277 0.000 1.209 364 P CA 0.073 63.299 63.100 0.211 0.000 0.776 364 P CB 0.793 32.579 31.700 0.144 0.000 0.876 365 G N 1.842 110.854 108.800 0.353 0.000 2.651 365 G HA2 0.451 4.410 3.960 -0.001 0.000 0.260 365 G HA3 0.451 4.410 3.960 -0.001 0.000 0.260 365 G C -0.489 174.495 174.900 0.139 0.000 1.216 365 G CA -0.367 45.012 45.100 0.466 0.000 0.913 365 G HN 0.741 nan 8.290 nan 0.000 0.535 366 Q N -1.687 118.027 119.800 -0.145 0.000 2.575 366 Q HA 0.491 4.831 4.340 -0.001 0.000 0.290 366 Q C -1.555 174.293 176.000 -0.254 0.000 0.963 366 Q CA -0.971 54.651 55.803 -0.301 0.000 0.783 366 Q CB 1.437 29.873 28.738 -0.503 0.000 1.467 366 Q HN 0.402 nan 8.270 nan 0.000 0.402 367 I N 2.909 123.366 120.570 -0.189 0.000 2.301 367 I HA 0.190 4.360 4.170 -0.001 0.000 0.292 367 I C 0.456 176.499 176.117 -0.124 0.000 1.046 367 I CA -0.493 60.666 61.300 -0.236 0.000 1.282 367 I CB 0.314 38.099 38.000 -0.357 0.000 1.409 367 I HN 0.735 nan 8.210 nan 0.000 0.484 368 W N 6.160 127.340 121.300 -0.201 0.000 2.993 368 W HA 0.380 5.040 4.660 -0.001 0.000 0.290 368 W C 0.113 176.609 176.519 -0.039 0.000 1.203 368 W CA -0.273 57.005 57.345 -0.112 0.000 1.582 368 W CB 0.399 29.804 29.460 -0.091 0.000 1.033 368 W HN 0.330 nan 8.180 nan 0.000 0.594 369 R N 0.815 120.816 120.500 -0.831 0.000 2.584 369 R HA 0.415 4.754 4.340 -0.001 0.000 0.276 369 R C 0.297 176.313 176.300 -0.473 0.000 1.046 369 R CA -0.222 55.420 56.100 -0.764 0.000 0.906 369 R CB 2.040 31.424 30.300 -1.528 0.000 1.215 369 R HN 0.005 nan 8.270 nan 0.000 0.449 373 S N -0.221 115.508 115.700 0.049 0.000 2.645 373 S HA 0.292 4.762 4.470 -0.001 0.000 0.266 373 S C 0.316 174.906 174.600 -0.017 0.000 1.258 373 S CA -0.352 57.868 58.200 0.032 0.000 0.990 373 S CB 0.393 63.614 63.200 0.034 0.000 0.967 373 S HN 0.714 nan 8.310 nan 0.000 0.556 374 H N 1.152 120.132 119.070 -0.150 0.000 3.091 374 H HA 0.415 4.971 4.556 -0.001 0.000 0.289 374 H C 1.185 176.398 175.328 -0.192 0.000 0.995 374 H CA 1.282 57.191 56.048 -0.232 0.000 1.461 374 H CB -0.750 28.915 29.762 -0.161 0.000 1.510 374 H HN 1.216 nan 8.280 nan 0.000 0.546 378 T N 0.987 115.513 114.554 -0.046 0.000 2.635 378 T HA -0.175 4.175 4.350 -0.001 0.000 0.267 378 T C 2.135 176.793 174.700 -0.071 0.000 1.040 378 T CA 2.062 64.114 62.100 -0.080 0.000 1.156 378 T CB -0.030 68.770 68.868 -0.114 0.000 0.863 378 T HN 0.313 nan 8.240 nan 0.000 0.430 379 A N 1.447 124.235 122.820 -0.053 0.000 1.883 379 A HA 0.067 4.386 4.320 -0.001 0.000 0.217 379 A C 2.656 180.229 177.584 -0.018 0.000 1.186 379 A CA 2.113 54.127 52.037 -0.038 0.000 0.624 379 A CB -1.215 17.770 19.000 -0.025 0.000 0.822 379 A HN 0.533 nan 8.150 nan 0.000 0.444 380 A N -0.285 122.532 122.820 -0.005 0.000 1.902 380 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 380 A C 2.144 179.722 177.584 -0.009 0.000 1.181 380 A CA 1.549 53.589 52.037 0.005 0.000 0.623 380 A CB -0.604 18.412 19.000 0.026 0.000 0.818 380 A HN 0.502 nan 8.150 nan 0.000 0.443 381 I N -0.320 120.235 120.570 -0.025 0.000 2.179 381 I HA -0.261 3.909 4.170 -0.001 0.000 0.242 381 I C 2.402 178.502 176.117 -0.029 0.000 1.088 381 I CA 1.187 62.463 61.300 -0.041 0.000 1.357 381 I CB -0.342 37.626 38.000 -0.053 0.000 1.051 381 I HN 0.288 nan 8.210 nan 0.000 0.409 382 L N 0.534 121.727 121.223 -0.051 0.000 2.046 382 L HA -0.248 4.092 4.340 -0.001 0.000 0.208 382 L C 2.637 179.576 176.870 0.114 0.000 1.077 382 L CA 1.471 56.284 54.840 -0.045 0.000 0.747 382 L CB -0.664 41.271 42.059 -0.207 0.000 0.896 382 L HN 0.245 nan 8.230 nan 0.000 0.432 383 K N 0.532 120.971 120.400 0.064 0.000 2.063 383 K HA -0.255 4.064 4.320 -0.001 0.000 0.208 383 K C 1.973 178.602 176.600 0.049 0.000 1.048 383 K CA 1.744 58.071 56.287 0.067 0.000 0.928 383 K CB -0.212 32.308 32.500 0.034 0.000 0.713 383 K HN 0.305 nan 8.250 nan 0.000 0.442 384 N N 1.092 119.808 118.700 0.026 0.000 2.289 384 N HA -0.145 4.595 4.740 -0.001 0.000 0.184 384 N C 1.562 177.080 175.510 0.014 0.000 1.016 384 N CA 1.395 54.449 53.050 0.006 0.000 0.872 384 N CB -0.005 38.471 38.487 -0.019 0.000 0.973 384 N HN 0.461 nan 8.380 nan 0.000 0.433 385 I N -4.524 116.077 120.570 0.053 0.000 3.941 385 I HA 0.434 4.604 4.170 -0.001 0.000 0.335 385 I C 0.809 176.958 176.117 0.054 0.000 1.402 385 I CA 0.113 61.447 61.300 0.058 0.000 1.112 385 I CB 0.588 38.632 38.000 0.074 0.000 1.043 385 I HN -0.011 nan 8.210 nan 0.000 0.395 386 G N 0.540 109.364 108.800 0.040 0.000 2.175 386 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.182 386 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.182 386 G C -0.275 174.538 174.900 -0.146 0.000 1.003 386 G CA -0.526 44.534 45.100 -0.066 0.000 0.666 386 G HN 0.417 nan 8.290 nan 0.000 0.506 387 Y N 2.236 122.518 120.300 -0.029 0.000 2.299 387 Y HA 0.514 5.064 4.550 -0.001 0.000 0.326 387 Y C 1.325 177.211 175.900 -0.024 0.000 1.164 387 Y CA 0.304 58.388 58.100 -0.027 0.000 1.234 387 Y CB 1.310 39.751 38.460 -0.032 0.000 1.219 387 Y HN 0.343 nan 8.280 nan 0.000 0.497 388 S N 0.733 116.487 115.700 0.090 0.000 2.693 388 S HA 0.202 4.671 4.470 -0.001 0.000 0.276 388 S C 0.970 175.609 174.600 0.065 0.000 1.192 388 S CA -0.724 57.507 58.200 0.051 0.000 0.994 388 S CB 1.360 64.570 63.200 0.016 0.000 1.012 388 S HN 0.834 nan 8.310 nan 0.000 0.550 389 E N 0.999 121.220 120.200 0.035 0.000 2.070 389 E HA -0.234 4.116 4.350 -0.001 0.000 0.197 389 E C 1.798 178.412 176.600 0.023 0.000 1.004 389 E CA 1.928 58.342 56.400 0.024 0.000 0.805 389 E CB -0.374 29.333 29.700 0.012 0.000 0.744 389 E HN 0.786 nan 8.360 nan 0.000 0.451 390 N N 0.228 118.942 118.700 0.023 0.000 2.120 390 N HA -0.151 4.588 4.740 -0.001 0.000 0.188 390 N C 1.426 176.958 175.510 0.036 0.000 1.024 390 N CA 1.145 54.208 53.050 0.021 0.000 0.852 390 N CB 0.007 38.503 38.487 0.014 0.000 1.003 390 N HN 0.103 nan 8.380 nan 0.000 0.424 391 D N 0.960 121.400 120.400 0.067 0.000 2.123 391 D HA -0.121 4.519 4.640 -0.001 0.000 0.196 391 D C 1.907 178.266 176.300 0.097 0.000 0.992 391 D CA 0.888 54.963 54.000 0.124 0.000 0.833 391 D CB -0.194 40.756 40.800 0.250 0.000 0.954 391 D HN 0.345 nan 8.370 nan 0.000 0.455 392 I N 0.329 120.937 120.570 0.063 0.000 2.252 392 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 392 I C 2.435 178.535 176.117 -0.027 0.000 1.102 392 I CA 0.728 62.020 61.300 -0.014 0.000 1.385 392 I CB -0.114 37.875 38.000 -0.019 0.000 1.064 392 I HN -0.086 nan 8.210 nan 0.000 0.414 393 Q N 1.373 121.168 119.800 -0.009 0.000 2.124 393 Q HA -0.229 4.111 4.340 -0.001 0.000 0.202 393 Q C 1.913 177.903 176.000 -0.018 0.000 0.977 393 Q CA 1.763 57.556 55.803 -0.017 0.000 0.850 393 Q CB -0.098 28.634 28.738 -0.009 0.000 0.901 393 Q HN 0.455 nan 8.270 nan 0.000 0.429 394 E N -0.519 119.678 120.200 -0.005 0.000 2.077 394 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 394 E C 1.973 178.562 176.600 -0.019 0.000 0.989 394 E CA 1.168 57.566 56.400 -0.004 0.000 0.800 394 E CB -0.134 29.575 29.700 0.014 0.000 0.746 394 E HN 0.344 nan 8.360 nan 0.000 0.452 395 L N 0.333 121.537 121.223 -0.032 0.000 2.012 395 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 395 L C 2.455 179.282 176.870 -0.072 0.000 1.073 395 L CA 0.902 55.703 54.840 -0.064 0.000 0.748 395 L CB -0.553 41.438 42.059 -0.114 0.000 0.891 395 L HN 0.086 nan 8.230 nan 0.000 0.431 396 V N -0.726 119.145 119.914 -0.071 0.000 2.287 396 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 396 V C 2.556 178.617 176.094 -0.055 0.000 1.053 396 V CA 2.199 64.456 62.300 -0.073 0.000 1.027 396 V CB -0.587 31.194 31.823 -0.069 0.000 0.646 396 V HN 0.409 nan 8.190 nan 0.000 0.447 397 S N -0.621 115.056 115.700 -0.039 0.000 2.399 397 S HA -0.195 4.274 4.470 -0.001 0.000 0.231 397 S C 1.813 176.397 174.600 -0.027 0.000 1.022 397 S CA 1.298 59.481 58.200 -0.028 0.000 0.983 397 S CB -0.297 62.892 63.200 -0.019 0.000 0.803 397 S HN 0.594 nan 8.310 nan 0.000 0.480 398 K N 0.489 120.871 120.400 -0.030 0.000 2.525 398 K HA 0.128 4.447 4.320 -0.001 0.000 0.192 398 K C 1.213 177.792 176.600 -0.035 0.000 1.029 398 K CA 0.422 56.693 56.287 -0.027 0.000 1.029 398 K CB -0.126 32.360 32.500 -0.023 0.000 0.814 398 K HN 0.443 nan 8.250 nan 0.000 0.503 399 G N 1.297 110.067 108.800 -0.049 0.000 2.153 399 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.252 399 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.252 399 G C 0.532 175.381 174.900 -0.086 0.000 0.994 399 G CA 0.128 45.191 45.100 -0.061 0.000 0.698 399 G HN 0.298 nan 8.290 nan 0.000 0.521 400 L N -0.797 120.372 121.223 -0.091 0.000 2.590 400 L HA 0.616 4.955 4.340 -0.001 0.000 0.227 400 L C 1.333 178.117 176.870 -0.142 0.000 1.099 400 L CA 0.854 55.629 54.840 -0.108 0.000 0.872 400 L CB 0.194 42.200 42.059 -0.088 0.000 1.088 400 L HN 0.574 nan 8.230 nan 0.000 0.479 401 A N 0.152 122.884 122.820 -0.146 0.000 2.587 401 A HA 0.628 4.947 4.320 -0.001 0.000 0.293 401 A C -1.258 176.223 177.584 -0.171 0.000 1.087 401 A CA -0.550 51.386 52.037 -0.168 0.000 0.692 401 A CB 1.967 20.864 19.000 -0.171 0.000 1.291 401 A HN -0.043 nan 8.150 nan 0.000 0.407 402 K N 0.919 121.198 120.400 -0.202 0.000 2.371 402 K HA 0.715 5.034 4.320 -0.001 0.000 0.251 402 K C -0.668 175.812 176.600 -0.200 0.000 0.934 402 K CA -0.540 55.614 56.287 -0.222 0.000 0.798 402 K CB 1.965 34.263 32.500 -0.337 0.000 1.204 402 K HN 0.988 nan 8.250 nan 0.000 0.427 403 V N 0.000 119.819 119.914 -0.159 0.000 2.409 403 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 403 V CA 0.000 62.227 62.300 -0.121 0.000 1.235 403 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 403 V HN 0.000 nan 8.190 nan 0.000 0.556