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 1xvt_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 DATA SEQUENCE ED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.870 176.870 0.001 0.000 1.165 4 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 4 L CB 0.000 41.895 42.059 -0.274 0.000 0.961 8 K N 1.785 122.201 120.400 0.027 0.000 2.263 8 K HA 0.662 4.981 4.320 -0.002 0.000 0.282 8 K C -1.077 175.602 176.600 0.132 0.000 1.089 8 K CA -0.241 56.051 56.287 0.008 0.000 0.907 8 K CB -0.249 32.240 32.500 -0.018 0.000 1.148 8 K HN 0.467 nan 8.250 nan 0.000 0.470 9 F N 1.306 121.212 119.950 -0.073 0.000 2.693 9 F HA 0.769 5.295 4.527 -0.002 0.000 0.309 9 F C -0.084 175.692 175.800 -0.040 0.000 1.129 9 F CA -0.276 57.698 58.000 -0.043 0.000 0.948 9 F CB 0.782 39.771 39.000 -0.018 0.000 1.315 9 F HN 0.727 nan 8.300 nan 0.000 0.447 10 G N 1.738 110.556 108.800 0.030 0.000 2.781 10 G HA2 -0.043 3.915 3.960 -0.002 0.000 0.683 10 G HA3 -0.043 3.915 3.960 -0.002 0.000 0.683 10 G C -2.478 172.262 174.900 -0.266 0.000 1.390 10 G CA -0.479 44.540 45.100 -0.135 0.000 0.850 10 G HN 0.737 nan 8.290 nan 0.000 0.557 11 P HA 0.041 nan 4.420 nan 0.000 0.226 11 P C 1.379 178.563 177.300 -0.194 0.000 1.153 11 P CA 1.024 63.905 63.100 -0.365 0.000 0.777 11 P CB 0.102 31.423 31.700 -0.631 0.000 0.794 12 L N -1.234 119.897 121.223 -0.154 0.000 2.910 12 L HA 0.365 4.704 4.340 -0.002 0.000 0.252 12 L C 0.835 177.639 176.870 -0.110 0.000 1.195 12 L CA -0.769 54.041 54.840 -0.049 0.000 1.003 12 L CB -0.194 41.926 42.059 0.103 0.000 1.328 12 L HN -0.184 nan 8.230 nan 0.000 0.540 13 A N 0.277 122.984 122.820 -0.189 0.000 2.567 13 A HA 0.357 4.676 4.320 -0.002 0.000 0.240 13 A C 1.501 179.014 177.584 -0.118 0.000 1.053 13 A CA 1.027 52.943 52.037 -0.202 0.000 0.755 13 A CB -0.169 18.716 19.000 -0.192 0.000 0.978 13 A HN 0.694 nan 8.150 nan 0.000 0.507 14 G N 0.599 109.334 108.800 -0.109 0.000 2.199 14 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.254 14 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.254 14 G C 0.147 175.013 174.900 -0.057 0.000 0.982 14 G CA 0.430 45.485 45.100 -0.075 0.000 0.632 14 G HN 1.567 nan 8.290 nan 0.000 0.529 15 L N 1.251 122.445 121.223 -0.049 0.000 2.349 15 L HA 0.776 5.115 4.340 -0.002 0.000 0.275 15 L C 0.707 177.549 176.870 -0.048 0.000 1.115 15 L CA 0.531 55.349 54.840 -0.037 0.000 0.820 15 L CB 0.610 42.665 42.059 -0.006 0.000 1.135 15 L HN 0.699 nan 8.230 nan 0.000 0.445 16 R N 4.620 125.083 120.500 -0.062 0.000 2.310 16 R HA 0.751 5.090 4.340 -0.002 0.000 0.324 16 R C -1.515 174.731 176.300 -0.089 0.000 0.955 16 R CA -0.397 55.666 56.100 -0.062 0.000 0.830 16 R CB 0.795 31.060 30.300 -0.058 0.000 1.154 16 R HN 0.564 nan 8.270 nan 0.000 0.458 17 V N 2.136 122.003 119.914 -0.078 0.000 2.656 17 V HA 0.746 4.864 4.120 -0.002 0.000 0.307 17 V C -0.460 175.654 176.094 0.032 0.000 1.051 17 V CA -1.032 61.200 62.300 -0.113 0.000 0.893 17 V CB 2.116 33.754 31.823 -0.310 0.000 0.999 17 V HN 0.643 nan 8.190 nan 0.000 0.426 18 V N 4.845 124.823 119.914 0.107 0.000 2.656 18 V HA 0.673 4.792 4.120 -0.002 0.000 0.307 18 V C -0.825 175.480 176.094 0.352 0.000 1.051 18 V CA -0.587 61.836 62.300 0.205 0.000 0.893 18 V CB 1.688 33.643 31.823 0.221 0.000 0.999 18 V HN 0.834 nan 8.190 nan 0.000 0.426 19 F N 1.694 121.784 119.950 0.233 0.000 2.576 19 F HA 0.878 5.404 4.527 -0.002 0.000 0.313 19 F C -0.399 175.546 175.800 0.241 0.000 1.078 19 F CA -1.034 57.043 58.000 0.127 0.000 0.921 19 F CB 2.128 41.138 39.000 0.016 0.000 1.232 19 F HN 0.365 nan 8.300 nan 0.000 0.459 20 S N 2.177 118.087 115.700 0.350 0.000 2.659 20 S HA 0.893 5.362 4.470 -0.002 0.000 0.312 20 S C -0.540 174.253 174.600 0.322 0.000 1.114 20 S CA 0.309 58.718 58.200 0.350 0.000 1.063 20 S CB 0.575 64.025 63.200 0.417 0.000 0.996 20 S HN 1.846 nan 8.310 nan 0.000 0.478 21 G N 3.236 112.262 108.800 0.377 0.000 2.328 21 G HA2 0.397 4.356 3.960 -0.002 0.000 0.299 21 G HA3 0.397 4.356 3.960 -0.002 0.000 0.299 21 G C -1.390 173.694 174.900 0.306 0.000 1.435 21 G CA -0.286 44.972 45.100 0.263 0.000 0.865 21 G HN 1.229 nan 8.290 nan 0.000 0.601 22 I N -3.334 117.349 120.570 0.189 0.000 3.206 22 I HA 0.903 5.072 4.170 -0.002 0.000 0.313 22 I C 0.537 176.714 176.117 0.101 0.000 1.103 22 I CA -0.824 60.593 61.300 0.195 0.000 0.985 22 I CB 2.045 40.149 38.000 0.174 0.000 1.240 22 I HN 0.743 nan 8.210 nan 0.000 0.464 23 E N 0.245 120.506 120.200 0.103 0.000 3.148 23 E HA -0.276 4.073 4.350 -0.002 0.000 0.342 23 E C 0.653 177.239 176.600 -0.024 0.000 1.461 23 E CA 2.182 58.608 56.400 0.043 0.000 1.588 23 E CB -1.019 28.720 29.700 0.066 0.000 1.798 23 E HN 0.801 nan 8.360 nan 0.000 0.512 24 I N 0.513 121.018 120.570 -0.107 0.000 2.726 24 I HA -0.014 4.155 4.170 -0.002 0.000 0.243 24 I C 2.489 178.488 176.117 -0.196 0.000 1.082 24 I CA 0.942 62.120 61.300 -0.202 0.000 1.447 24 I CB -0.429 37.294 38.000 -0.462 0.000 1.250 24 I HN 0.492 nan 8.210 nan 0.000 0.453 25 A N 1.356 124.054 122.820 -0.204 0.000 1.841 25 A HA -0.142 4.176 4.320 -0.002 0.000 0.216 25 A C 2.359 179.876 177.584 -0.111 0.000 1.199 25 A CA 2.245 54.187 52.037 -0.158 0.000 0.621 25 A CB -1.652 17.261 19.000 -0.145 0.000 0.835 25 A HN 0.463 nan 8.150 nan 0.000 0.445 26 G N -0.037 108.685 108.800 -0.130 0.000 2.514 26 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.217 26 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.217 26 G C -0.264 174.393 174.900 -0.404 0.000 1.198 26 G CA 1.410 46.407 45.100 -0.172 0.000 0.780 26 G HN 0.503 nan 8.290 nan 0.000 0.565 27 P HA -0.076 nan 4.420 nan 0.000 0.218 27 P C 1.531 178.445 177.300 -0.644 0.000 1.149 27 P CA 0.539 63.064 63.100 -0.959 0.000 0.817 27 P CB -0.101 31.312 31.700 -0.479 0.000 0.785 28 F N 1.076 120.766 119.950 -0.433 0.000 2.095 28 F HA -0.207 4.319 4.527 -0.002 0.000 0.298 28 F C 2.210 177.823 175.800 -0.311 0.000 1.104 28 F CA 1.630 59.453 58.000 -0.295 0.000 1.232 28 F CB -0.983 37.910 39.000 -0.179 0.000 0.987 28 F HN -0.127 nan 8.300 nan 0.000 0.475 29 A N 0.223 122.873 122.820 -0.285 0.000 1.883 29 A HA -0.118 4.200 4.320 -0.002 0.000 0.217 29 A C 2.508 179.940 177.584 -0.253 0.000 1.186 29 A CA 1.964 53.827 52.037 -0.290 0.000 0.624 29 A CB -1.814 17.114 19.000 -0.120 0.000 0.822 29 A HN 0.523 nan 8.150 nan 0.000 0.444 30 G N -1.246 107.335 108.800 -0.365 0.000 2.404 30 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.215 30 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.215 30 G C 1.162 176.035 174.900 -0.044 0.000 1.174 30 G CA 0.750 45.764 45.100 -0.144 0.000 0.780 30 G HN 0.536 nan 8.290 nan 0.000 0.537 34 A N 0.494 123.372 122.820 0.096 0.000 1.969 34 A HA -0.091 4.228 4.320 -0.002 0.000 0.218 34 A C 1.893 179.592 177.584 0.192 0.000 1.169 34 A CA 1.755 53.892 52.037 0.167 0.000 0.635 34 A CB -0.447 18.657 19.000 0.174 0.000 0.810 34 A HN 0.352 nan 8.150 nan 0.000 0.445 35 E N -0.817 119.383 120.200 0.001 0.000 2.160 35 E HA -0.201 4.148 4.350 -0.002 0.000 0.195 35 E C 0.863 177.750 176.600 0.477 0.000 0.991 35 E CA 1.024 57.492 56.400 0.114 0.000 0.810 35 E CB -0.198 29.421 29.700 -0.135 0.000 0.742 35 E HN 0.923 nan 8.360 nan 0.000 0.466 36 W N -0.265 121.095 121.300 0.099 0.000 3.239 36 W HA 0.387 5.046 4.660 -0.002 0.000 0.368 36 W C 1.246 177.604 176.519 -0.268 0.000 1.154 36 W CA 0.325 57.656 57.345 -0.024 0.000 1.860 36 W CB 0.199 29.592 29.460 -0.112 0.000 1.094 36 W HN 0.211 nan 8.180 nan 0.000 0.643 37 G N -0.305 108.343 108.800 -0.254 0.000 2.253 37 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.209 37 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.209 37 G C 0.635 175.297 174.900 -0.396 0.000 0.997 37 G CA -0.308 44.232 45.100 -0.933 0.000 0.640 37 G HN 0.377 nan 8.290 nan 0.000 0.496 38 A N 0.443 123.215 122.820 -0.080 0.000 2.448 38 A HA 0.519 4.838 4.320 -0.002 0.000 0.239 38 A C 0.523 178.155 177.584 0.081 0.000 1.080 38 A CA 0.826 52.872 52.037 0.015 0.000 0.779 38 A CB 0.259 19.331 19.000 0.119 0.000 1.026 38 A HN 0.574 nan 8.150 nan 0.000 0.499 39 E N 1.036 121.276 120.200 0.066 0.000 2.105 39 E HA 0.434 4.783 4.350 -0.002 0.000 0.285 39 E C -1.389 175.313 176.600 0.169 0.000 1.055 39 E CA -0.258 56.228 56.400 0.143 0.000 0.843 39 E CB 0.495 30.203 29.700 0.012 0.000 1.067 39 E HN 0.345 nan 8.360 nan 0.000 0.398 40 V N 6.979 127.089 119.914 0.326 0.000 2.409 40 V HA 0.355 4.474 4.120 -0.002 0.000 0.291 40 V C 0.080 176.358 176.094 0.307 0.000 1.020 40 V CA -0.677 61.790 62.300 0.280 0.000 0.848 40 V CB 1.403 33.412 31.823 0.311 0.000 0.990 40 V HN 0.633 nan 8.190 nan 0.000 0.430 41 I N 4.333 125.002 120.570 0.164 0.000 2.321 41 I HA 0.282 4.451 4.170 -0.002 0.000 0.291 41 I C -0.682 175.366 176.117 -0.116 0.000 0.998 41 I CA -0.293 61.067 61.300 0.100 0.000 1.227 41 I CB 1.169 39.198 38.000 0.049 0.000 1.368 41 I HN 0.689 nan 8.210 nan 0.000 0.466 42 W N 9.416 130.480 121.300 -0.393 0.000 2.342 42 W HA 0.472 5.130 4.660 -0.002 0.000 0.310 42 W C -0.809 175.489 176.519 -0.369 0.000 1.128 42 W CA -1.325 55.557 57.345 -0.773 0.000 1.322 42 W CB 0.294 29.538 29.460 -0.359 0.000 1.251 42 W HN 0.263 nan 8.180 nan 0.000 0.439 43 I N 6.688 127.164 120.570 -0.157 0.000 2.325 43 I HA 0.172 4.341 4.170 -0.002 0.000 0.291 43 I C 0.392 176.440 176.117 -0.114 0.000 1.019 43 I CA -0.321 60.920 61.300 -0.099 0.000 1.302 43 I CB 0.809 38.824 38.000 0.025 0.000 1.401 43 I HN 0.310 nan 8.210 nan 0.000 0.485 44 E N 4.678 124.743 120.200 -0.225 0.000 2.235 44 E HA 0.316 4.664 4.350 -0.002 0.000 0.265 44 E C -0.673 175.905 176.600 -0.037 0.000 0.940 44 E CA -0.855 55.449 56.400 -0.159 0.000 0.819 44 E CB 2.017 31.521 29.700 -0.327 0.000 1.206 44 E HN 0.535 nan 8.360 nan 0.000 0.409 45 N N -0.327 118.374 118.700 0.000 0.000 2.288 45 N HA 0.060 4.798 4.740 -0.002 0.000 0.237 45 N C 0.938 176.492 175.510 0.073 0.000 1.311 45 N CA 0.270 53.332 53.050 0.020 0.000 0.909 45 N CB 0.700 39.203 38.487 0.027 0.000 1.167 45 N HN 0.411 nan 8.380 nan 0.000 0.476 46 V N 0.426 120.361 119.914 0.035 0.000 2.331 46 V HA 0.016 4.135 4.120 -0.002 0.000 0.242 46 V C 1.890 178.029 176.094 0.075 0.000 1.034 46 V CA 2.243 64.558 62.300 0.025 0.000 1.027 46 V CB -1.331 30.477 31.823 -0.025 0.000 0.667 46 V HN 0.798 nan 8.190 nan 0.000 0.457 47 A N -2.072 120.780 122.820 0.053 0.000 1.970 47 A HA 0.375 4.694 4.320 -0.002 0.000 0.216 47 A C 1.218 178.842 177.584 0.067 0.000 1.170 47 A CA 1.684 53.750 52.037 0.049 0.000 0.645 47 A CB -0.537 18.478 19.000 0.025 0.000 0.816 47 A HN 1.653 nan 8.150 nan 0.000 0.447 48 W N -2.087 119.247 121.300 0.056 0.000 2.962 48 W HA 0.758 5.417 4.660 -0.002 0.000 0.341 48 W C -0.153 176.310 176.519 -0.095 0.000 1.155 48 W CA -1.065 56.283 57.345 0.006 0.000 1.165 48 W CB 0.505 29.968 29.460 0.005 0.000 1.435 48 W HN 0.604 nan 8.180 nan 0.000 0.546 49 A N 1.355 124.032 122.820 -0.238 0.000 2.269 49 A HA 0.587 4.905 4.320 -0.002 0.000 0.327 49 A C -0.003 177.483 177.584 -0.162 0.000 1.112 49 A CA -0.183 51.564 52.037 -0.483 0.000 0.865 49 A CB 0.645 19.223 19.000 -0.704 0.000 1.227 49 A HN 0.922 nan 8.150 nan 0.000 0.498 50 D N 0.580 120.935 120.400 -0.075 0.000 2.583 50 D HA -0.039 4.600 4.640 -0.002 0.000 0.232 50 D C 1.726 178.097 176.300 0.119 0.000 1.128 50 D CA 1.160 55.253 54.000 0.156 0.000 0.859 50 D CB 0.823 41.916 40.800 0.487 0.000 1.169 50 D HN 0.615 nan 8.370 nan 0.000 0.481 51 T N 1.717 116.341 114.554 0.116 0.000 2.977 51 T HA -0.194 4.154 4.350 -0.002 0.000 0.271 51 T C 2.065 176.823 174.700 0.096 0.000 1.105 51 T CA 0.374 62.526 62.100 0.088 0.000 1.116 51 T CB -0.128 68.790 68.868 0.084 0.000 0.878 51 T HN 0.424 nan 8.240 nan 0.000 0.509 52 I N 1.479 122.131 120.570 0.137 0.000 2.454 52 I HA -0.023 4.146 4.170 -0.002 0.000 0.254 52 I C 2.488 178.690 176.117 0.142 0.000 1.156 52 I CA 0.924 62.307 61.300 0.137 0.000 1.433 52 I CB -0.253 37.832 38.000 0.141 0.000 1.082 52 I HN 0.150 nan 8.210 nan 0.000 0.432 53 R N -0.624 119.966 120.500 0.150 0.000 2.241 53 R HA -0.074 4.265 4.340 -0.002 0.000 0.224 53 R C 2.015 178.369 176.300 0.089 0.000 1.101 53 R CA 1.107 57.284 56.100 0.128 0.000 0.995 53 R CB -0.393 29.971 30.300 0.107 0.000 0.870 53 R HN 0.292 nan 8.270 nan 0.000 0.463 54 V N 0.959 120.919 119.914 0.076 0.000 2.809 54 V HA -0.121 3.998 4.120 -0.002 0.000 0.256 54 V C 0.911 177.045 176.094 0.067 0.000 1.080 54 V CA 1.159 63.494 62.300 0.059 0.000 1.102 54 V CB -0.320 31.529 31.823 0.042 0.000 0.705 54 V HN 0.243 nan 8.190 nan 0.000 0.475 55 Q N 1.011 120.865 119.800 0.090 0.000 2.304 55 Q HA 0.168 4.507 4.340 -0.002 0.000 0.260 55 Q C -1.307 174.758 176.000 0.108 0.000 0.965 55 Q CA -1.815 54.053 55.803 0.107 0.000 0.898 55 Q CB 0.693 29.525 28.738 0.156 0.000 1.196 55 Q HN 0.237 nan 8.270 nan 0.000 0.402 56 P HA -0.086 nan 4.420 nan 0.000 0.221 56 P C -0.063 177.286 177.300 0.082 0.000 1.150 56 P CA 1.316 64.462 63.100 0.076 0.000 0.800 56 P CB 0.669 32.405 31.700 0.060 0.000 0.787 57 N N -2.942 115.827 118.700 0.114 0.000 2.372 57 N HA 0.003 4.742 4.740 -0.002 0.000 0.242 57 N C 1.503 177.110 175.510 0.162 0.000 1.124 57 N CA -0.323 52.793 53.050 0.110 0.000 0.824 57 N CB -0.649 37.892 38.487 0.090 0.000 1.468 57 N HN -0.156 nan 8.380 nan 0.000 0.470 58 Y N 3.303 123.649 120.300 0.077 0.000 2.139 58 Y HA -0.108 4.441 4.550 -0.002 0.000 0.282 58 Y C -1.178 174.780 175.900 0.096 0.000 1.179 58 Y CA 1.775 59.929 58.100 0.091 0.000 1.161 58 Y CB -1.055 37.454 38.460 0.081 0.000 0.970 58 Y HN 0.077 nan 8.280 nan 0.000 0.511 59 P HA -0.168 nan 4.420 nan 0.000 0.221 59 P C 1.305 178.564 177.300 -0.067 0.000 1.145 59 P CA 1.637 64.675 63.100 -0.102 0.000 0.795 59 P CB -0.121 31.610 31.700 0.051 0.000 0.775 60 Q N -1.008 118.814 119.800 0.038 0.000 2.226 60 Q HA -0.133 4.205 4.340 -0.002 0.000 0.204 60 Q C 2.027 178.172 176.000 0.242 0.000 0.975 60 Q CA 1.065 56.964 55.803 0.160 0.000 0.866 60 Q CB -0.874 27.969 28.738 0.176 0.000 0.915 60 Q HN 0.322 nan 8.270 nan 0.000 0.440 61 L N 0.254 121.531 121.223 0.090 0.000 2.130 61 L HA -0.010 4.329 4.340 -0.002 0.000 0.200 61 L C 2.169 178.880 176.870 -0.265 0.000 1.075 61 L CA 1.862 56.681 54.840 -0.036 0.000 0.768 61 L CB -0.582 41.491 42.059 0.024 0.000 0.933 61 L HN 0.132 nan 8.230 nan 0.000 0.451 62 S N -1.169 114.244 115.700 -0.478 0.000 2.522 62 S HA 0.035 4.504 4.470 -0.002 0.000 0.227 62 S C 1.544 175.935 174.600 -0.348 0.000 0.986 62 S CA 0.150 58.083 58.200 -0.445 0.000 0.929 62 S CB -0.286 62.498 63.200 -0.693 0.000 0.769 62 S HN 0.447 nan 8.310 nan 0.000 0.529 63 R N 1.479 121.791 120.500 -0.314 0.000 2.565 63 R HA 0.254 4.592 4.340 -0.002 0.000 0.347 63 R C 0.268 176.446 176.300 -0.203 0.000 1.010 63 R CA -0.172 55.729 56.100 -0.332 0.000 1.126 63 R CB 0.092 30.131 30.300 -0.436 0.000 1.331 63 R HN 0.685 nan 8.270 nan 0.000 0.552 64 R N 0.774 121.144 120.500 -0.217 0.000 2.679 64 R HA 0.120 4.459 4.340 -0.002 0.000 0.269 64 R C -0.320 175.799 176.300 -0.302 0.000 1.076 64 R CA -0.250 55.691 56.100 -0.265 0.000 1.160 64 R CB 0.240 30.305 30.300 -0.391 0.000 1.054 64 R HN -0.135 nan 8.270 nan 0.000 0.507 65 N N -0.903 117.510 118.700 -0.478 0.000 2.741 65 N HA -0.159 4.580 4.740 -0.002 0.000 0.251 65 N C -1.174 174.192 175.510 -0.240 0.000 1.112 65 N CA 1.209 53.931 53.050 -0.547 0.000 0.750 65 N CB -1.111 37.303 38.487 -0.121 0.000 1.119 65 N HN 0.538 nan 8.380 nan 0.000 0.561 66 L N 0.320 121.404 121.223 -0.231 0.000 2.330 66 L HA 0.412 4.751 4.340 -0.002 0.000 0.271 66 L C 0.504 177.319 176.870 -0.093 0.000 1.013 66 L CA -0.776 54.060 54.840 -0.007 0.000 0.816 66 L CB 1.400 43.545 42.059 0.143 0.000 1.287 66 L HN 0.126 nan 8.230 nan 0.000 0.435 67 H N 1.285 120.486 119.070 0.220 0.000 2.458 67 H HA 0.510 5.065 4.556 -0.002 0.000 0.330 67 H C -0.528 174.899 175.328 0.164 0.000 1.111 67 H CA -0.656 55.501 56.048 0.181 0.000 1.245 67 H CB 2.029 31.892 29.762 0.167 0.000 1.456 67 H HN 0.629 nan 8.280 nan 0.000 0.488 68 A N 3.903 126.837 122.820 0.189 0.000 2.271 68 A HA 0.394 4.713 4.320 -0.002 0.000 0.317 68 A C -0.763 176.792 177.584 -0.049 0.000 1.245 68 A CA -0.581 51.466 52.037 0.017 0.000 0.857 68 A CB 0.481 19.419 19.000 -0.104 0.000 1.175 68 A HN 0.457 nan 8.150 nan 0.000 0.512 69 L N 2.688 123.852 121.223 -0.099 0.000 2.329 69 L HA 0.761 5.100 4.340 -0.002 0.000 0.279 69 L C -0.023 176.758 176.870 -0.149 0.000 1.014 69 L CA 0.069 54.850 54.840 -0.099 0.000 0.814 69 L CB 2.071 44.096 42.059 -0.057 0.000 1.257 69 L HN 0.506 nan 8.230 nan 0.000 0.424 70 S N 5.534 121.149 115.700 -0.143 0.000 2.640 70 S HA 0.799 5.268 4.470 -0.002 0.000 0.320 70 S C -1.327 173.202 174.600 -0.120 0.000 1.097 70 S CA -0.477 57.644 58.200 -0.133 0.000 1.092 70 S CB 0.339 63.407 63.200 -0.220 0.000 0.988 70 S HN 0.696 nan 8.310 nan 0.000 0.470 71 L N 4.704 125.868 121.223 -0.097 0.000 2.505 71 L HA 0.594 4.932 4.340 -0.002 0.000 0.259 71 L C -1.184 175.619 176.870 -0.112 0.000 0.952 71 L CA -0.382 54.395 54.840 -0.105 0.000 0.840 71 L CB 2.079 44.077 42.059 -0.101 0.000 1.358 71 L HN 0.599 nan 8.230 nan 0.000 0.409 72 N N 3.891 122.528 118.700 -0.106 0.000 2.555 72 N HA 0.232 4.970 4.740 -0.002 0.000 0.244 72 N C 0.904 176.308 175.510 -0.177 0.000 1.114 72 N CA 0.620 53.605 53.050 -0.107 0.000 0.963 72 N CB 0.954 39.410 38.487 -0.053 0.000 1.276 72 N HN 0.757 nan 8.380 nan 0.000 0.510 73 I N 1.522 121.875 120.570 -0.362 0.000 3.176 73 I HA 0.019 4.188 4.170 -0.002 0.000 0.275 73 I C 0.957 176.656 176.117 -0.698 0.000 1.298 73 I CA 1.030 61.954 61.300 -0.626 0.000 1.445 73 I CB -1.189 36.136 38.000 -1.126 0.000 1.075 73 I HN 0.368 nan 8.210 nan 0.000 0.482 74 F N 1.004 120.828 119.950 -0.210 0.000 2.704 74 F HA 0.504 5.030 4.527 -0.002 0.000 0.304 74 F C 1.393 177.134 175.800 -0.099 0.000 1.094 74 F CA 0.343 58.237 58.000 -0.175 0.000 1.275 74 F CB -0.159 38.714 39.000 -0.211 0.000 1.073 74 F HN 0.214 nan 8.300 nan 0.000 0.586 75 K N 0.940 121.374 120.400 0.057 0.000 2.394 75 K HA 0.637 4.955 4.320 -0.002 0.000 0.260 75 K C 0.420 177.031 176.600 0.018 0.000 0.967 75 K CA 0.192 56.502 56.287 0.038 0.000 0.855 75 K CB -0.587 31.927 32.500 0.024 0.000 1.101 75 K HN 0.293 nan 8.250 nan 0.000 0.433 76 D N 1.110 121.527 120.400 0.028 0.000 4.187 76 D HA -0.377 4.262 4.640 -0.002 0.000 0.202 76 D C 1.590 177.908 176.300 0.030 0.000 0.687 76 D CA 4.005 58.022 54.000 0.028 0.000 1.000 76 D CB -1.402 39.410 40.800 0.021 0.000 0.446 76 D HN 1.644 nan 8.370 nan 0.000 0.398 77 E N -0.070 120.145 120.200 0.024 0.000 2.274 77 E HA 0.351 4.700 4.350 -0.002 0.000 0.194 77 E C 2.904 179.507 176.600 0.005 0.000 0.996 77 E CA 1.951 58.373 56.400 0.037 0.000 0.840 77 E CB -1.040 28.684 29.700 0.040 0.000 0.772 77 E HN 1.556 nan 8.360 nan 0.000 0.491 78 G N 0.382 109.167 108.800 -0.025 0.000 2.404 78 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.215 78 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.215 78 G C 1.832 176.716 174.900 -0.027 0.000 1.174 78 G CA 0.900 45.966 45.100 -0.057 0.000 0.780 78 G HN 0.475 nan 8.290 nan 0.000 0.537 79 R N 0.584 121.076 120.500 -0.013 0.000 2.083 79 R HA -0.097 4.241 4.340 -0.002 0.000 0.237 79 R C 2.833 179.168 176.300 0.058 0.000 1.137 79 R CA 2.246 58.356 56.100 0.018 0.000 0.951 79 R CB -0.468 29.854 30.300 0.037 0.000 0.851 79 R HN 0.417 nan 8.270 nan 0.000 0.434 80 E N 0.276 120.505 120.200 0.049 0.000 2.077 80 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 80 E C 1.871 178.508 176.600 0.062 0.000 0.989 80 E CA 1.412 57.841 56.400 0.047 0.000 0.800 80 E CB -0.813 28.938 29.700 0.085 0.000 0.746 80 E HN 0.663 nan 8.360 nan 0.000 0.452 81 A N -0.253 122.627 122.820 0.101 0.000 1.908 81 A HA 0.053 4.372 4.320 -0.002 0.000 0.218 81 A C 2.242 179.836 177.584 0.016 0.000 1.181 81 A CA 1.697 53.788 52.037 0.090 0.000 0.627 81 A CB -0.656 18.251 19.000 -0.156 0.000 0.818 81 A HN 0.690 nan 8.150 nan 0.000 0.445 82 F N 0.579 120.442 119.950 -0.145 0.000 2.134 82 F HA -0.140 4.386 4.527 -0.002 0.000 0.299 82 F C 1.816 177.476 175.800 -0.235 0.000 1.097 82 F CA 1.836 59.715 58.000 -0.201 0.000 1.264 82 F CB -0.146 38.706 39.000 -0.246 0.000 1.001 82 F HN 0.136 nan 8.300 nan 0.000 0.479 83 L N 0.519 121.519 121.223 -0.371 0.000 2.217 83 L HA -0.118 4.220 4.340 -0.002 0.000 0.211 83 L C 2.852 179.409 176.870 -0.523 0.000 1.107 83 L CA 1.249 55.711 54.840 -0.630 0.000 0.783 83 L CB -1.263 40.352 42.059 -0.739 0.000 0.919 83 L HN 0.215 nan 8.230 nan 0.000 0.442 84 K N 0.571 120.804 120.400 -0.279 0.000 2.057 84 K HA -0.087 4.232 4.320 -0.002 0.000 0.206 84 K C 1.165 177.671 176.600 -0.156 0.000 1.050 84 K CA 0.957 57.163 56.287 -0.134 0.000 0.935 84 K CB -0.910 31.586 32.500 -0.005 0.000 0.715 84 K HN 0.144 nan 8.250 nan 0.000 0.439 88 T N 0.449 114.960 114.554 -0.071 0.000 3.105 88 T HA 0.444 4.793 4.350 -0.002 0.000 0.253 88 T C 0.998 175.659 174.700 -0.065 0.000 1.047 88 T CA 1.128 63.193 62.100 -0.059 0.000 0.944 88 T CB -0.033 68.800 68.868 -0.059 0.000 1.016 88 T HN 0.225 nan 8.240 nan 0.000 0.544 89 T N 1.803 116.310 114.554 -0.078 0.000 2.799 89 T HA 0.328 4.677 4.350 -0.002 0.000 0.286 89 T C 0.171 174.848 174.700 -0.038 0.000 0.973 89 T CA -0.628 61.429 62.100 -0.071 0.000 1.035 89 T CB 1.516 70.320 68.868 -0.107 0.000 0.932 89 T HN 0.160 nan 8.240 nan 0.000 0.469 90 D N 1.868 122.245 120.400 -0.039 0.000 2.201 90 D HA 0.152 4.791 4.640 -0.002 0.000 0.209 90 D C 0.504 176.795 176.300 -0.015 0.000 0.961 90 D CA 0.929 54.915 54.000 -0.024 0.000 0.861 90 D CB 0.540 41.316 40.800 -0.039 0.000 0.997 90 D HN 0.451 nan 8.370 nan 0.000 0.486 91 I N 0.310 120.846 120.570 -0.057 0.000 2.499 91 I HA 0.235 4.404 4.170 -0.002 0.000 0.288 91 I C -1.310 174.821 176.117 0.022 0.000 1.048 91 I CA -0.998 60.263 61.300 -0.065 0.000 1.062 91 I CB 2.598 40.445 38.000 -0.256 0.000 1.238 91 I HN -0.266 nan 8.210 nan 0.000 0.426 92 F N 7.924 127.809 119.950 -0.109 0.000 2.427 92 F HA 0.586 5.112 4.527 -0.002 0.000 0.348 92 F C -0.917 174.820 175.800 -0.105 0.000 1.125 92 F CA -0.984 56.964 58.000 -0.087 0.000 0.989 92 F CB 0.889 39.840 39.000 -0.083 0.000 1.165 92 F HN 0.113 nan 8.300 nan 0.000 0.442 93 I N 5.409 125.686 120.570 -0.489 0.000 2.331 93 I HA 0.307 4.476 4.170 -0.002 0.000 0.292 93 I C -0.663 174.950 176.117 -0.839 0.000 0.998 93 I CA -0.549 60.444 61.300 -0.512 0.000 1.267 93 I CB 1.149 39.054 38.000 -0.158 0.000 1.386 93 I HN 0.631 nan 8.210 nan 0.000 0.476 94 E N 5.018 124.722 120.200 -0.827 0.000 2.256 94 E HA 0.769 5.118 4.350 -0.002 0.000 0.268 94 E C -1.424 175.021 176.600 -0.258 0.000 0.877 94 E CA -0.932 55.074 56.400 -0.657 0.000 0.757 94 E CB 2.049 31.062 29.700 -1.144 0.000 1.183 94 E HN 0.608 nan 8.360 nan 0.000 0.418 95 A N 2.695 125.476 122.820 -0.065 0.000 2.304 95 A HA 0.761 5.080 4.320 -0.002 0.000 0.314 95 A C -0.633 177.011 177.584 0.100 0.000 1.187 95 A CA -0.527 51.512 52.037 0.003 0.000 0.810 95 A CB 0.945 19.935 19.000 -0.017 0.000 1.183 95 A HN 0.557 nan 8.150 nan 0.000 0.487 96 S N 0.727 116.493 115.700 0.109 0.000 2.638 96 S HA 0.418 4.887 4.470 -0.002 0.000 0.274 96 S C -0.819 173.837 174.600 0.094 0.000 1.157 96 S CA -0.843 57.453 58.200 0.159 0.000 0.826 96 S CB 1.345 64.732 63.200 0.311 0.000 1.139 96 S HN 0.608 nan 8.310 nan 0.000 0.474 97 K N 2.083 122.533 120.400 0.084 0.000 2.237 97 K HA 0.464 4.783 4.320 -0.002 0.000 0.283 97 K C 1.033 177.687 176.600 0.089 0.000 1.080 97 K CA 0.716 57.047 56.287 0.073 0.000 0.965 97 K CB -0.395 32.135 32.500 0.050 0.000 1.098 97 K HN 0.867 nan 8.250 nan 0.000 0.434 98 G N 4.729 113.591 108.800 0.104 0.000 2.582 98 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.288 98 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.288 98 G C -2.039 172.916 174.900 0.092 0.000 1.247 98 G CA -0.409 44.749 45.100 0.097 0.000 0.972 98 G HN 0.526 nan 8.290 nan 0.000 0.557 99 P HA 0.451 nan 4.420 nan 0.000 0.220 99 P C 0.801 178.161 177.300 0.100 0.000 1.778 99 P CA 0.899 64.038 63.100 0.065 0.000 0.912 99 P CB 0.256 31.979 31.700 0.039 0.000 1.861 100 A N -0.194 122.711 122.820 0.142 0.000 1.930 100 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 100 A C 1.703 179.327 177.584 0.067 0.000 1.175 100 A CA 1.126 53.210 52.037 0.079 0.000 0.627 100 A CB -1.385 17.662 19.000 0.079 0.000 0.815 100 A HN 0.152 nan 8.150 nan 0.000 0.443 101 F N 0.208 120.223 119.950 0.109 0.000 2.102 101 F HA -0.096 4.430 4.527 -0.002 0.000 0.298 101 F C 2.781 178.662 175.800 0.136 0.000 1.105 101 F CA 1.140 59.272 58.000 0.219 0.000 1.239 101 F CB -0.504 38.703 39.000 0.346 0.000 0.991 101 F HN 0.259 nan 8.300 nan 0.000 0.474 102 A N -0.321 122.654 122.820 0.257 0.000 1.933 102 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 102 A C 2.290 179.909 177.584 0.059 0.000 1.175 102 A CA 1.652 53.771 52.037 0.137 0.000 0.628 102 A CB -0.775 18.274 19.000 0.081 0.000 0.814 102 A HN 0.331 nan 8.150 nan 0.000 0.444 103 R N -0.534 119.977 120.500 0.017 0.000 2.120 103 R HA -0.037 4.302 4.340 -0.002 0.000 0.234 103 R C 1.841 178.082 176.300 -0.098 0.000 1.123 103 R CA 1.271 57.349 56.100 -0.038 0.000 0.975 103 R CB -0.143 30.126 30.300 -0.052 0.000 0.866 103 R HN 0.441 nan 8.270 nan 0.000 0.446 104 R N -1.338 119.056 120.500 -0.177 0.000 2.317 104 R HA 0.093 4.432 4.340 -0.002 0.000 0.208 104 R C 0.701 176.946 176.300 -0.091 0.000 0.914 104 R CA 0.582 56.510 56.100 -0.287 0.000 1.060 104 R CB 0.825 30.626 30.300 -0.832 0.000 1.015 104 R HN 0.529 nan 8.270 nan 0.000 0.498 105 G N 0.908 109.715 108.800 0.012 0.000 2.218 105 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.216 105 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.216 105 G C 0.251 175.240 174.900 0.148 0.000 0.994 105 G CA -0.539 44.606 45.100 0.075 0.000 0.637 105 G HN 0.227 nan 8.290 nan 0.000 0.505 106 I N 3.757 124.463 120.570 0.228 0.000 2.257 106 I HA 0.268 4.437 4.170 -0.002 0.000 0.290 106 I C 1.323 177.623 176.117 0.304 0.000 1.137 106 I CA 0.235 61.724 61.300 0.316 0.000 1.255 106 I CB 0.146 38.428 38.000 0.471 0.000 1.485 106 I HN 0.320 nan 8.210 nan 0.000 0.534 107 T N -0.890 113.775 114.554 0.184 0.000 2.788 107 T HA 0.174 4.523 4.350 -0.002 0.000 0.280 107 T C 0.932 175.651 174.700 0.032 0.000 0.984 107 T CA -0.677 61.492 62.100 0.115 0.000 0.972 107 T CB 1.503 70.416 68.868 0.076 0.000 1.039 107 T HN 0.290 nan 8.240 nan 0.000 0.530 108 D N 0.711 121.054 120.400 -0.095 0.000 2.144 108 D HA -0.001 4.638 4.640 -0.002 0.000 0.199 108 D C 2.534 178.547 176.300 -0.480 0.000 0.984 108 D CA 1.810 55.525 54.000 -0.475 0.000 0.834 108 D CB -0.757 39.654 40.800 -0.650 0.000 0.955 108 D HN 0.895 nan 8.370 nan 0.000 0.465 109 E N 0.805 120.965 120.200 -0.067 0.000 2.110 109 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 109 E C 2.346 179.033 176.600 0.145 0.000 0.988 109 E CA 1.020 57.522 56.400 0.170 0.000 0.804 109 E CB -0.985 28.819 29.700 0.172 0.000 0.745 109 E HN 0.153 nan 8.360 nan 0.000 0.458 110 V N 0.780 120.754 119.914 0.101 0.000 2.295 110 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 110 V C 2.770 178.975 176.094 0.186 0.000 1.049 110 V CA 1.833 64.221 62.300 0.146 0.000 1.024 110 V CB -0.453 31.466 31.823 0.160 0.000 0.648 110 V HN 0.563 nan 8.190 nan 0.000 0.447 111 L N -1.464 119.809 121.223 0.084 0.000 2.042 111 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 111 L C 2.514 179.457 176.870 0.121 0.000 1.076 111 L CA 1.786 56.648 54.840 0.035 0.000 0.749 111 L CB -0.562 41.422 42.059 -0.125 0.000 0.893 111 L HN 0.440 nan 8.230 nan 0.000 0.432 112 W N 0.209 121.569 121.300 0.099 0.000 2.519 112 W HA -0.128 4.531 4.660 -0.002 0.000 0.266 112 W C 2.853 179.385 176.519 0.021 0.000 1.253 112 W CA 1.371 58.750 57.345 0.057 0.000 1.274 112 W CB -1.034 28.459 29.460 0.054 0.000 1.114 112 W HN 0.336 nan 8.180 nan 0.000 0.596 113 Q N -0.282 119.641 119.800 0.204 0.000 2.170 113 Q HA -0.181 4.158 4.340 -0.002 0.000 0.203 113 Q C 1.770 177.695 176.000 -0.124 0.000 0.976 113 Q CA 1.778 57.588 55.803 0.011 0.000 0.858 113 Q CB -1.202 27.494 28.738 -0.069 0.000 0.907 113 Q HN 0.467 nan 8.270 nan 0.000 0.433 114 H N -1.207 117.900 119.070 0.062 0.000 2.465 114 H HA 0.139 4.694 4.556 -0.002 0.000 0.289 114 H C 0.024 175.362 175.328 0.016 0.000 1.022 114 H CA 1.004 57.059 56.048 0.013 0.000 1.340 114 H CB 0.810 30.549 29.762 -0.038 0.000 1.437 114 H HN 0.482 nan 8.280 nan 0.000 0.539 115 N N 0.422 119.225 118.700 0.172 0.000 2.621 115 N HA 0.075 4.814 4.740 -0.002 0.000 0.271 115 N C -2.268 173.376 175.510 0.224 0.000 1.181 115 N CA -1.679 51.455 53.050 0.140 0.000 0.805 115 N CB 1.545 40.089 38.487 0.094 0.000 1.351 115 N HN -0.110 nan 8.380 nan 0.000 0.539 116 P HA -0.068 nan 4.420 nan 0.000 0.225 116 P C 0.346 177.601 177.300 -0.076 0.000 1.148 116 P CA 1.035 64.148 63.100 0.021 0.000 0.779 116 P CB 0.528 32.205 31.700 -0.038 0.000 0.780 117 K N -0.946 119.463 120.400 0.016 0.000 2.374 117 K HA 0.109 4.428 4.320 -0.002 0.000 0.196 117 K C 0.704 177.360 176.600 0.092 0.000 1.023 117 K CA -0.536 55.752 56.287 0.001 0.000 1.103 117 K CB -0.092 32.404 32.500 -0.006 0.000 0.848 117 K HN 0.078 nan 8.250 nan 0.000 0.528 118 L N 1.958 123.316 121.223 0.225 0.000 2.499 118 L HA 0.010 4.349 4.340 -0.002 0.000 0.273 118 L C -0.428 176.653 176.870 0.352 0.000 1.195 118 L CA 0.277 55.275 54.840 0.264 0.000 0.882 118 L CB 0.723 42.944 42.059 0.269 0.000 1.133 118 L HN -0.236 nan 8.230 nan 0.000 0.483 119 V N 7.426 127.463 119.914 0.205 0.000 2.406 119 V HA 0.337 4.455 4.120 -0.002 0.000 0.272 119 V C 0.281 176.453 176.094 0.131 0.000 1.043 119 V CA -0.230 62.182 62.300 0.186 0.000 0.915 119 V CB 0.943 32.832 31.823 0.110 0.000 0.988 119 V HN 0.580 nan 8.190 nan 0.000 0.466 120 I N 4.449 125.087 120.570 0.114 0.000 2.389 120 I HA 0.681 4.850 4.170 -0.002 0.000 0.288 120 I C 0.240 176.246 176.117 -0.184 0.000 0.999 120 I CA -0.442 60.816 61.300 -0.070 0.000 1.129 120 I CB 1.764 39.675 38.000 -0.148 0.000 1.288 120 I HN 0.623 nan 8.210 nan 0.000 0.444 121 A N 6.162 128.795 122.820 -0.310 0.000 2.285 121 A HA 0.520 4.839 4.320 -0.002 0.000 0.310 121 A C -0.695 176.654 177.584 -0.393 0.000 1.266 121 A CA -0.545 51.346 52.037 -0.243 0.000 0.832 121 A CB 0.128 19.056 19.000 -0.121 0.000 1.163 121 A HN 0.687 nan 8.150 nan 0.000 0.499 122 H N 2.953 121.960 119.070 -0.105 0.000 2.594 122 H HA 0.313 4.868 4.556 -0.002 0.000 0.304 122 H C -0.970 174.312 175.328 -0.077 0.000 1.068 122 H CA -0.034 55.947 56.048 -0.113 0.000 1.308 122 H CB 1.489 31.219 29.762 -0.053 0.000 1.409 122 H HN 0.558 nan 8.280 nan 0.000 0.460 123 L N 3.511 124.733 121.223 -0.002 0.000 2.296 123 L HA 0.288 4.627 4.340 -0.002 0.000 0.286 123 L C -0.115 176.751 176.870 -0.006 0.000 1.023 123 L CA -0.254 54.575 54.840 -0.020 0.000 0.812 123 L CB 0.842 42.865 42.059 -0.059 0.000 1.223 123 L HN 0.667 nan 8.230 nan 0.000 0.421 124 S N 1.565 117.256 115.700 -0.015 0.000 2.638 124 S HA 0.522 4.990 4.470 -0.002 0.000 0.274 124 S C 0.574 175.129 174.600 -0.075 0.000 1.157 124 S CA -0.204 57.989 58.200 -0.012 0.000 0.826 124 S CB 1.345 64.574 63.200 0.048 0.000 1.139 124 S HN 0.615 nan 8.310 nan 0.000 0.474 125 G N -0.091 108.646 108.800 -0.104 0.000 2.402 125 G HA2 0.085 4.044 3.960 -0.002 0.000 0.216 125 G HA3 0.085 4.044 3.960 -0.002 0.000 0.216 125 G C 0.403 175.007 174.900 -0.494 0.000 1.162 125 G CA 0.577 45.449 45.100 -0.379 0.000 0.777 125 G HN 0.615 nan 8.290 nan 0.000 0.539 126 F N 0.143 120.131 119.950 0.064 0.000 2.798 126 F HA 0.475 5.000 4.527 -0.002 0.000 0.328 126 F C 1.132 177.014 175.800 0.136 0.000 1.098 126 F CA 0.120 58.215 58.000 0.158 0.000 1.172 126 F CB 1.169 40.147 39.000 -0.037 0.000 1.072 126 F HN 0.430 nan 8.300 nan 0.000 0.555 127 G N 0.482 109.371 108.800 0.149 0.000 2.541 127 G HA2 -0.131 3.827 3.960 -0.002 0.000 0.686 127 G HA3 -0.131 3.827 3.960 -0.002 0.000 0.686 127 G C -0.039 174.879 174.900 0.029 0.000 1.286 127 G CA -0.719 44.396 45.100 0.025 0.000 0.894 127 G HN -0.098 nan 8.290 nan 0.000 0.575 128 Q N -0.970 118.835 119.800 0.009 0.000 2.432 128 Q HA 0.157 4.496 4.340 -0.002 0.000 0.205 128 Q C 0.665 176.765 176.000 0.167 0.000 0.945 128 Q CA 1.880 57.721 55.803 0.063 0.000 0.924 128 Q CB 0.101 28.861 28.738 0.037 0.000 1.016 128 Q HN 0.897 nan 8.270 nan 0.000 0.503 129 Y N -4.151 116.189 120.300 0.067 0.000 2.638 129 Y HA 0.682 5.230 4.550 -0.002 0.000 0.335 129 Y C 0.151 176.116 175.900 0.108 0.000 1.155 129 Y CA -0.604 57.538 58.100 0.071 0.000 1.046 129 Y CB 0.752 39.244 38.460 0.053 0.000 1.303 129 Y HN -0.062 nan 8.280 nan 0.000 0.460 130 G N 0.574 109.496 108.800 0.204 0.000 2.520 130 G HA2 0.380 4.339 3.960 -0.002 0.000 0.067 130 G HA3 0.380 4.339 3.960 -0.002 0.000 0.067 130 G C -0.756 174.244 174.900 0.167 0.000 0.977 130 G CA -0.073 45.112 45.100 0.141 0.000 1.152 130 G HN 1.273 nan 8.290 nan 0.000 0.479 131 T N -0.920 113.718 114.554 0.139 0.000 2.948 131 T HA 0.615 4.964 4.350 -0.002 0.000 0.285 131 T C 0.866 175.596 174.700 0.050 0.000 1.019 131 T CA 0.383 62.548 62.100 0.108 0.000 1.013 131 T CB 2.250 71.202 68.868 0.139 0.000 1.117 131 T HN 0.405 nan 8.240 nan 0.000 0.533 132 E N 0.486 120.691 120.200 0.007 0.000 2.110 132 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 132 E C 1.805 178.335 176.600 -0.117 0.000 0.988 132 E CA 1.251 57.628 56.400 -0.038 0.000 0.804 132 E CB -0.116 29.561 29.700 -0.039 0.000 0.745 132 E HN 0.922 nan 8.360 nan 0.000 0.458 133 E N -0.222 119.868 120.200 -0.183 0.000 2.110 133 E HA -0.187 4.161 4.350 -0.002 0.000 0.193 133 E C 1.117 177.329 176.600 -0.647 0.000 0.988 133 E CA 1.133 57.278 56.400 -0.425 0.000 0.804 133 E CB 0.094 29.475 29.700 -0.533 0.000 0.745 133 E HN 0.277 nan 8.360 nan 0.000 0.458 134 Y N -1.359 118.774 120.300 -0.278 0.000 2.589 134 Y HA 0.165 4.714 4.550 -0.002 0.000 0.271 134 Y C 2.360 177.958 175.900 -0.503 0.000 1.107 134 Y CA 0.654 58.399 58.100 -0.591 0.000 1.273 134 Y CB 0.011 38.073 38.460 -0.664 0.000 1.266 134 Y HN -0.039 nan 8.280 nan 0.000 0.504 135 T N 0.653 115.178 114.554 -0.048 0.000 2.759 135 T HA -0.161 4.188 4.350 -0.002 0.000 0.269 135 T C 1.272 176.005 174.700 0.054 0.000 1.042 135 T CA 1.691 63.821 62.100 0.049 0.000 1.140 135 T CB -0.259 68.650 68.868 0.067 0.000 0.864 135 T HN 0.309 nan 8.240 nan 0.000 0.455 136 N N 0.932 119.627 118.700 -0.008 0.000 2.268 136 N HA 0.205 4.944 4.740 -0.002 0.000 0.204 136 N C -0.102 175.413 175.510 0.008 0.000 1.124 136 N CA 0.014 53.070 53.050 0.010 0.000 0.838 136 N CB 0.174 38.654 38.487 -0.012 0.000 0.994 136 N HN 0.407 nan 8.380 nan 0.000 0.489 137 L N 2.571 123.786 121.223 -0.013 0.000 2.397 137 L HA 0.237 4.576 4.340 -0.002 0.000 0.271 137 L C -1.763 175.203 176.870 0.160 0.000 1.148 137 L CA -1.409 53.438 54.840 0.012 0.000 0.825 137 L CB 0.289 42.248 42.059 -0.166 0.000 1.117 137 L HN -0.142 nan 8.230 nan 0.000 0.456 138 P HA 0.269 nan 4.420 nan 0.000 0.272 138 P C -1.233 176.133 177.300 0.110 0.000 1.223 138 P CA -0.351 62.794 63.100 0.075 0.000 0.784 138 P CB 1.269 33.008 31.700 0.066 0.000 0.923 139 A N 1.704 124.482 122.820 -0.069 0.000 2.520 139 A HA 0.715 5.034 4.320 -0.002 0.000 0.298 139 A C -1.706 175.682 177.584 -0.326 0.000 1.051 139 A CA -0.478 51.504 52.037 -0.091 0.000 0.690 139 A CB 1.044 19.931 19.000 -0.189 0.000 1.281 139 A HN 0.450 nan 8.150 nan 0.000 0.402 140 Y N 0.055 120.350 120.300 -0.008 0.000 2.693 140 Y HA 0.366 4.915 4.550 -0.002 0.000 0.331 140 Y C 1.635 177.528 175.900 -0.012 0.000 1.092 140 Y CA -0.087 57.999 58.100 -0.024 0.000 1.131 140 Y CB 1.304 39.756 38.460 -0.013 0.000 1.318 140 Y HN 0.902 nan 8.280 nan 0.000 0.510 141 N N 0.173 118.979 118.700 0.178 0.000 2.073 141 N HA -0.312 4.427 4.740 -0.002 0.000 0.199 141 N C 1.546 177.144 175.510 0.147 0.000 1.023 141 N CA 3.283 56.414 53.050 0.134 0.000 0.880 141 N CB -0.532 38.072 38.487 0.196 0.000 1.052 141 N HN 0.814 nan 8.380 nan 0.000 0.449 142 T N -1.962 112.705 114.554 0.188 0.000 2.867 142 T HA -0.044 4.305 4.350 -0.002 0.000 0.268 142 T C 1.943 176.738 174.700 0.158 0.000 1.057 142 T CA 1.119 63.321 62.100 0.171 0.000 1.136 142 T CB -0.394 68.573 68.868 0.166 0.000 0.874 142 T HN 0.163 nan 8.240 nan 0.000 0.466 143 I N 2.875 123.539 120.570 0.157 0.000 2.179 143 I HA -0.031 4.137 4.170 -0.002 0.000 0.242 143 I C 3.101 179.283 176.117 0.108 0.000 1.088 143 I CA 0.980 62.368 61.300 0.147 0.000 1.357 143 I CB -1.908 36.172 38.000 0.133 0.000 1.051 143 I HN 0.382 nan 8.210 nan 0.000 0.409 144 A N 0.092 122.935 122.820 0.039 0.000 1.930 144 A HA -0.205 4.113 4.320 -0.002 0.000 0.217 144 A C 2.267 179.925 177.584 0.124 0.000 1.175 144 A CA 1.237 53.293 52.037 0.031 0.000 0.627 144 A CB -0.574 18.407 19.000 -0.030 0.000 0.815 144 A HN 0.522 nan 8.150 nan 0.000 0.443 145 Q N -0.715 119.164 119.800 0.133 0.000 2.079 145 Q HA -0.097 4.242 4.340 -0.002 0.000 0.200 145 Q C 2.449 178.573 176.000 0.207 0.000 0.974 145 Q CA 1.285 57.201 55.803 0.189 0.000 0.840 145 Q CB -0.342 28.525 28.738 0.216 0.000 0.898 145 Q HN 0.688 nan 8.270 nan 0.000 0.430 146 A N 0.350 123.287 122.820 0.195 0.000 1.898 146 A HA -0.161 4.158 4.320 -0.002 0.000 0.216 146 A C 1.730 179.440 177.584 0.210 0.000 1.181 146 A CA 0.992 53.142 52.037 0.188 0.000 0.620 146 A CB -0.611 18.505 19.000 0.194 0.000 0.819 146 A HN 0.393 nan 8.150 nan 0.000 0.442 147 F N 1.133 121.130 119.950 0.078 0.000 2.661 147 F HA 0.000 4.526 4.527 -0.002 0.000 0.298 147 F C 2.249 178.074 175.800 0.042 0.000 1.137 147 F CA 1.300 59.324 58.000 0.040 0.000 1.454 147 F CB 0.195 39.216 39.000 0.034 0.000 1.103 147 F HN 0.285 nan 8.300 nan 0.000 0.577 148 S N -1.515 114.289 115.700 0.173 0.000 2.539 148 S HA 0.348 4.816 4.470 -0.002 0.000 0.221 148 S C 1.663 176.336 174.600 0.122 0.000 0.987 148 S CA 0.285 58.586 58.200 0.167 0.000 0.929 148 S CB 0.091 63.421 63.200 0.216 0.000 0.832 148 S HN 0.554 nan 8.310 nan 0.000 0.492 149 G N 0.542 109.391 108.800 0.082 0.000 2.162 149 G HA2 -0.389 3.569 3.960 -0.002 0.000 0.260 149 G HA3 -0.389 3.569 3.960 -0.002 0.000 0.260 149 G C 0.305 175.261 174.900 0.094 0.000 0.976 149 G CA 0.526 45.655 45.100 0.049 0.000 0.655 149 G HN 0.556 nan 8.290 nan 0.000 0.533 150 Y N 0.107 120.425 120.300 0.031 0.000 2.206 150 Y HA 0.299 4.848 4.550 -0.002 0.000 0.292 150 Y C 2.729 178.651 175.900 0.035 0.000 1.123 150 Y CA 1.994 60.116 58.100 0.037 0.000 1.142 150 Y CB -0.250 38.243 38.460 0.055 0.000 1.006 150 Y HN 0.294 nan 8.280 nan 0.000 0.518 151 L N -0.563 120.778 121.223 0.196 0.000 2.012 151 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 151 L C 2.208 179.087 176.870 0.014 0.000 1.073 151 L CA 1.571 56.478 54.840 0.112 0.000 0.748 151 L CB -0.446 41.686 42.059 0.122 0.000 0.891 151 L HN 0.301 nan 8.230 nan 0.000 0.431 152 I N -0.364 120.205 120.570 -0.002 0.000 2.700 152 I HA -0.294 3.875 4.170 -0.002 0.000 0.261 152 I C 2.208 178.272 176.117 -0.089 0.000 1.219 152 I CA 1.432 62.706 61.300 -0.044 0.000 1.463 152 I CB -0.159 37.811 38.000 -0.050 0.000 1.092 152 I HN 0.393 nan 8.210 nan 0.000 0.452 153 Q N -0.439 119.287 119.800 -0.124 0.000 2.402 153 Q HA 0.103 4.442 4.340 -0.002 0.000 0.206 153 Q C 0.291 176.183 176.000 -0.180 0.000 0.919 153 Q CA 0.105 55.804 55.803 -0.173 0.000 0.923 153 Q CB 0.145 28.748 28.738 -0.225 0.000 1.048 153 Q HN 0.501 nan 8.270 nan 0.000 0.515 154 N N 0.314 118.921 118.700 -0.154 0.000 2.492 154 N HA 0.426 5.164 4.740 -0.002 0.000 0.289 154 N C 0.119 175.582 175.510 -0.077 0.000 1.133 154 N CA 0.687 53.667 53.050 -0.116 0.000 0.961 154 N CB 1.743 40.185 38.487 -0.075 0.000 1.186 154 N HN 0.205 nan 8.380 nan 0.000 0.493 155 G N 0.920 109.676 108.800 -0.073 0.000 2.483 155 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.521 155 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.521 155 G C -1.216 173.637 174.900 -0.079 0.000 1.278 155 G CA -0.728 44.333 45.100 -0.066 0.000 0.965 155 G HN 0.527 nan 8.290 nan 0.000 0.504 156 D N -1.134 119.223 120.400 -0.071 0.000 2.387 156 D HA 0.489 5.128 4.640 -0.002 0.000 0.251 156 D C 2.198 178.454 176.300 -0.074 0.000 1.141 156 D CA 0.137 54.093 54.000 -0.074 0.000 0.987 156 D CB 1.666 42.429 40.800 -0.062 0.000 1.116 156 D HN 0.341 nan 8.370 nan 0.000 0.491 157 V N 1.282 121.151 119.914 -0.075 0.000 2.250 157 V HA -0.267 3.852 4.120 -0.002 0.000 0.253 157 V C 1.414 177.472 176.094 -0.061 0.000 1.065 157 V CA 2.016 64.272 62.300 -0.074 0.000 1.039 157 V CB -0.341 31.443 31.823 -0.064 0.000 0.647 157 V HN 0.561 nan 8.190 nan 0.000 0.446 158 D N -1.255 119.114 120.400 -0.050 0.000 2.349 158 D HA 0.136 4.775 4.640 -0.002 0.000 0.214 158 D C 0.863 177.139 176.300 -0.039 0.000 1.063 158 D CA 0.300 54.275 54.000 -0.041 0.000 0.847 158 D CB 0.555 41.335 40.800 -0.034 0.000 0.933 158 D HN 0.456 nan 8.370 nan 0.000 0.513 159 Q N 1.206 120.980 119.800 -0.044 0.000 2.589 159 Q HA 0.250 4.589 4.340 -0.002 0.000 0.245 159 Q C -2.749 173.225 176.000 -0.043 0.000 0.931 159 Q CA -1.711 54.068 55.803 -0.039 0.000 0.730 159 Q CB 2.420 31.135 28.738 -0.038 0.000 1.315 159 Q HN -0.131 nan 8.270 nan 0.000 0.469 163 A N 0.885 123.830 122.820 0.209 0.000 2.462 163 A HA 0.609 4.928 4.320 -0.002 0.000 0.243 163 A C -0.745 176.956 177.584 0.196 0.000 1.076 163 A CA 0.213 52.380 52.037 0.216 0.000 0.773 163 A CB -0.027 19.177 19.000 0.340 0.000 1.010 163 A HN 0.509 nan 8.150 nan 0.000 0.493 164 F N 2.975 122.900 119.950 -0.041 0.000 2.588 164 F HA 0.680 5.206 4.527 -0.002 0.000 0.310 164 F C -2.221 173.488 175.800 -0.152 0.000 1.082 164 F CA -1.844 56.065 58.000 -0.151 0.000 0.929 164 F CB 2.226 41.129 39.000 -0.160 0.000 1.254 164 F HN 0.483 nan 8.300 nan 0.000 0.455 165 P HA 0.292 nan 4.420 nan 0.000 0.293 165 P C -1.436 175.447 177.300 -0.694 0.000 1.300 165 P CA -0.075 62.050 63.100 -1.624 0.000 0.792 165 P CB 0.520 31.244 31.700 -1.627 0.000 0.925 166 Y N 0.168 120.321 120.300 -0.245 0.000 3.491 166 Y HA -0.281 4.268 4.550 -0.002 0.000 0.215 166 Y C 1.752 177.623 175.900 -0.049 0.000 1.219 166 Y CA 0.988 59.015 58.100 -0.121 0.000 1.485 166 Y CB -3.213 35.131 38.460 -0.193 0.000 1.450 166 Y HN 0.329 nan 8.280 nan 0.000 0.603 167 T N -0.882 113.703 114.554 0.052 0.000 2.653 167 T HA -0.313 4.036 4.350 -0.002 0.000 0.268 167 T C 2.107 176.839 174.700 0.053 0.000 1.035 167 T CA 2.136 64.262 62.100 0.043 0.000 1.154 167 T CB -0.368 68.548 68.868 0.080 0.000 0.862 167 T HN 0.723 nan 8.240 nan 0.000 0.441 168 A N 1.662 124.521 122.820 0.066 0.000 2.019 168 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 168 A C 2.092 179.675 177.584 -0.001 0.000 1.164 168 A CA 1.623 53.694 52.037 0.056 0.000 0.644 168 A CB -0.533 18.470 19.000 0.005 0.000 0.805 168 A HN 0.377 nan 8.150 nan 0.000 0.449 169 D N -1.093 119.246 120.400 -0.100 0.000 2.117 169 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 169 D C 1.595 177.663 176.300 -0.387 0.000 0.987 169 D CA 1.396 55.236 54.000 -0.266 0.000 0.829 169 D CB -0.378 40.175 40.800 -0.413 0.000 0.961 169 D HN 0.615 nan 8.370 nan 0.000 0.460 170 Y N -0.272 119.852 120.300 -0.293 0.000 2.220 170 Y HA -0.092 4.457 4.550 -0.002 0.000 0.291 170 Y C 2.243 177.998 175.900 -0.243 0.000 1.129 170 Y CA 0.491 58.269 58.100 -0.537 0.000 1.161 170 Y CB -0.569 37.442 38.460 -0.748 0.000 0.997 170 Y HN -0.103 nan 8.280 nan 0.000 0.522 171 F N -0.059 119.884 119.950 -0.012 0.000 2.102 171 F HA -0.241 4.284 4.527 -0.002 0.000 0.298 171 F C 2.540 178.330 175.800 -0.017 0.000 1.105 171 F CA 1.642 59.633 58.000 -0.015 0.000 1.239 171 F CB -1.039 37.914 39.000 -0.079 0.000 0.991 171 F HN -0.115 nan 8.300 nan 0.000 0.474 172 S N -0.181 115.605 115.700 0.143 0.000 2.356 172 S HA -0.142 4.327 4.470 -0.002 0.000 0.223 172 S C 2.485 177.117 174.600 0.053 0.000 1.032 172 S CA 1.225 59.453 58.200 0.047 0.000 1.005 172 S CB -1.238 61.947 63.200 -0.024 0.000 0.867 172 S HN 0.487 nan 8.310 nan 0.000 0.449 173 G N 1.814 110.656 108.800 0.070 0.000 2.446 173 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.217 173 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.217 173 G C 1.376 176.377 174.900 0.168 0.000 1.168 173 G CA 0.857 46.043 45.100 0.143 0.000 0.771 173 G HN 0.367 nan 8.290 nan 0.000 0.551 174 L N 0.999 122.384 121.223 0.271 0.000 2.046 174 L HA -0.014 4.325 4.340 -0.002 0.000 0.208 174 L C 3.048 179.975 176.870 0.095 0.000 1.077 174 L CA 2.367 57.318 54.840 0.184 0.000 0.747 174 L CB -1.042 41.179 42.059 0.270 0.000 0.896 174 L HN 0.207 nan 8.230 nan 0.000 0.432 175 T N -0.306 114.315 114.554 0.112 0.000 2.720 175 T HA -0.219 4.129 4.350 -0.002 0.000 0.268 175 T C 1.913 176.638 174.700 0.043 0.000 1.037 175 T CA 1.424 63.566 62.100 0.070 0.000 1.144 175 T CB -0.536 68.362 68.868 0.050 0.000 0.864 175 T HN 0.509 nan 8.240 nan 0.000 0.444 176 A N 1.410 124.249 122.820 0.032 0.000 1.883 176 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 176 A C 2.575 180.186 177.584 0.046 0.000 1.186 176 A CA 2.310 54.361 52.037 0.024 0.000 0.624 176 A CB -1.378 17.621 19.000 -0.001 0.000 0.822 176 A HN 0.499 nan 8.150 nan 0.000 0.444 177 T N -0.068 114.480 114.554 -0.010 0.000 2.720 177 T HA -0.134 4.215 4.350 -0.002 0.000 0.268 177 T C 2.004 176.691 174.700 -0.022 0.000 1.037 177 T CA 2.015 64.051 62.100 -0.106 0.000 1.144 177 T CB -0.642 67.975 68.868 -0.419 0.000 0.864 177 T HN 0.610 nan 8.240 nan 0.000 0.444 178 T N 2.031 116.589 114.554 0.007 0.000 2.737 178 T HA 0.031 4.380 4.350 -0.002 0.000 0.265 178 T C 2.458 177.204 174.700 0.077 0.000 1.038 178 T CA 1.095 63.225 62.100 0.050 0.000 1.144 178 T CB -0.584 68.319 68.868 0.057 0.000 0.866 178 T HN 0.428 nan 8.240 nan 0.000 0.434 179 A N 1.581 124.445 122.820 0.073 0.000 1.902 179 A HA 0.185 4.504 4.320 -0.002 0.000 0.217 179 A C 2.663 180.312 177.584 0.109 0.000 1.181 179 A CA 1.786 53.871 52.037 0.081 0.000 0.623 179 A CB -1.139 17.901 19.000 0.065 0.000 0.818 179 A HN 0.507 nan 8.150 nan 0.000 0.443 180 A N -0.784 122.118 122.820 0.137 0.000 1.933 180 A HA -0.012 4.307 4.320 -0.002 0.000 0.218 180 A C 1.994 179.699 177.584 0.202 0.000 1.175 180 A CA 1.669 53.811 52.037 0.174 0.000 0.628 180 A CB -0.465 18.680 19.000 0.242 0.000 0.814 180 A HN 0.388 nan 8.150 nan 0.000 0.444 181 L N -0.580 120.780 121.223 0.230 0.000 2.093 181 L HA -0.044 4.295 4.340 -0.002 0.000 0.208 181 L C 2.910 179.879 176.870 0.166 0.000 1.085 181 L CA 1.717 56.687 54.840 0.217 0.000 0.755 181 L CB -1.324 40.854 42.059 0.198 0.000 0.904 181 L HN 0.414 nan 8.230 nan 0.000 0.435 182 A N -0.804 122.095 122.820 0.132 0.000 1.898 182 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 182 A C 2.466 180.141 177.584 0.153 0.000 1.181 182 A CA 1.645 53.752 52.037 0.117 0.000 0.620 182 A CB -0.709 18.340 19.000 0.082 0.000 0.819 182 A HN 0.381 nan 8.150 nan 0.000 0.442 183 A N -0.570 122.331 122.820 0.135 0.000 1.930 183 A HA 0.023 4.342 4.320 -0.002 0.000 0.217 183 A C 2.107 179.762 177.584 0.118 0.000 1.175 183 A CA 1.554 53.665 52.037 0.124 0.000 0.627 183 A CB -0.589 18.483 19.000 0.120 0.000 0.815 183 A HN 0.655 nan 8.150 nan 0.000 0.443 184 L N -0.610 120.691 121.223 0.130 0.000 2.042 184 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 184 L C 2.353 179.288 176.870 0.108 0.000 1.076 184 L CA 2.861 57.767 54.840 0.110 0.000 0.749 184 L CB -0.766 41.368 42.059 0.124 0.000 0.893 184 L HN 0.645 nan 8.230 nan 0.000 0.432 185 H N -0.660 118.441 119.070 0.053 0.000 2.387 185 H HA -0.231 4.324 4.556 -0.002 0.000 0.299 185 H C 2.210 177.553 175.328 0.026 0.000 1.099 185 H CA 2.261 58.333 56.048 0.039 0.000 1.315 185 H CB 0.054 29.842 29.762 0.042 0.000 1.380 185 H HN 0.253 nan 8.280 nan 0.000 0.513 186 K N -0.146 120.272 120.400 0.031 0.000 2.097 186 K HA -0.035 4.284 4.320 -0.002 0.000 0.205 186 K C 2.087 178.646 176.600 -0.068 0.000 1.050 186 K CA 1.191 57.459 56.287 -0.032 0.000 0.938 186 K CB -0.358 32.169 32.500 0.046 0.000 0.718 186 K HN 0.240 nan 8.250 nan 0.000 0.442 187 V N 0.757 120.650 119.914 -0.035 0.000 2.407 187 V HA -0.259 3.859 4.120 -0.002 0.000 0.248 187 V C 2.840 178.894 176.094 -0.067 0.000 1.055 187 V CA 2.408 64.683 62.300 -0.042 0.000 1.049 187 V CB -1.051 30.766 31.823 -0.010 0.000 0.662 187 V HN 0.515 nan 8.190 nan 0.000 0.455 188 R N 0.269 120.716 120.500 -0.087 0.000 2.096 188 R HA -0.127 4.211 4.340 -0.002 0.000 0.235 188 R C 2.099 178.325 176.300 -0.122 0.000 1.127 188 R CA 2.112 58.151 56.100 -0.101 0.000 0.968 188 R CB -1.448 28.784 30.300 -0.113 0.000 0.861 188 R HN 0.736 nan 8.270 nan 0.000 0.440 189 E N -1.180 118.919 120.200 -0.169 0.000 2.474 189 E HA 0.334 4.682 4.350 -0.002 0.000 0.195 189 E C 1.718 178.262 176.600 -0.094 0.000 1.039 189 E CA 1.226 57.538 56.400 -0.147 0.000 0.881 189 E CB -0.312 29.262 29.700 -0.210 0.000 0.970 189 E HN 0.793 nan 8.360 nan 0.000 0.486 190 T N -2.920 111.583 114.554 -0.085 0.000 3.028 190 T HA 0.469 4.818 4.350 -0.002 0.000 0.262 190 T C 1.960 176.616 174.700 -0.073 0.000 0.916 190 T CA 0.886 62.944 62.100 -0.070 0.000 0.873 190 T CB 0.232 69.061 68.868 -0.065 0.000 1.232 190 T HN 1.393 nan 8.240 nan 0.000 0.529 191 G N 0.531 109.287 108.800 -0.073 0.000 2.168 191 G HA2 0.320 4.279 3.960 -0.002 0.000 0.257 191 G HA3 0.320 4.279 3.960 -0.002 0.000 0.257 191 G C 0.232 175.077 174.900 -0.093 0.000 0.997 191 G CA 1.242 46.300 45.100 -0.071 0.000 0.708 191 G HN 1.481 nan 8.290 nan 0.000 0.520 192 K N -0.329 120.003 120.400 -0.114 0.000 2.375 192 K HA 0.926 5.245 4.320 -0.002 0.000 0.249 192 K C 0.688 177.172 176.600 -0.193 0.000 0.942 192 K CA 0.332 56.508 56.287 -0.185 0.000 0.806 192 K CB 1.365 33.739 32.500 -0.210 0.000 1.227 192 K HN 1.603 nan 8.250 nan 0.000 0.430 193 G N 0.091 108.697 108.800 -0.323 0.000 2.651 193 G HA2 0.482 4.441 3.960 -0.002 0.000 0.260 193 G HA3 0.482 4.441 3.960 -0.002 0.000 0.260 193 G C -0.398 174.434 174.900 -0.112 0.000 1.216 193 G CA 0.172 45.170 45.100 -0.170 0.000 0.913 193 G HN 0.795 nan 8.290 nan 0.000 0.535 194 E N -1.375 118.972 120.200 0.245 0.000 2.367 194 E HA 0.573 4.922 4.350 -0.002 0.000 0.273 194 E C -1.047 175.875 176.600 0.536 0.000 0.903 194 E CA -0.684 55.906 56.400 0.316 0.000 0.764 194 E CB 2.105 31.909 29.700 0.174 0.000 1.252 194 E HN 0.420 nan 8.360 nan 0.000 0.446 195 S N 3.114 119.108 115.700 0.490 0.000 2.473 195 S HA 0.711 5.180 4.470 -0.002 0.000 0.307 195 S C -1.006 173.750 174.600 0.260 0.000 1.094 195 S CA -0.656 57.759 58.200 0.358 0.000 1.070 195 S CB 0.253 63.670 63.200 0.361 0.000 1.019 195 S HN 0.445 nan 8.310 nan 0.000 0.480 196 I N 3.438 124.139 120.570 0.217 0.000 2.436 196 I HA 0.372 4.541 4.170 -0.002 0.000 0.289 196 I C -1.003 175.227 176.117 0.188 0.000 1.010 196 I CA -0.756 60.642 61.300 0.164 0.000 1.098 196 I CB 1.990 40.050 38.000 0.101 0.000 1.266 196 I HN 0.495 nan 8.210 nan 0.000 0.434 197 D N 7.794 128.283 120.400 0.148 0.000 2.485 197 D HA 0.402 5.041 4.640 -0.002 0.000 0.229 197 D C -0.746 175.582 176.300 0.047 0.000 1.101 197 D CA -0.313 53.757 54.000 0.118 0.000 0.906 197 D CB 0.636 41.508 40.800 0.120 0.000 1.019 197 D HN 0.296 nan 8.370 nan 0.000 0.516 198 I N 3.176 123.763 120.570 0.030 0.000 2.291 198 I HA 0.438 4.607 4.170 -0.002 0.000 0.290 198 I C 0.830 176.910 176.117 -0.062 0.000 1.050 198 I CA -0.371 60.915 61.300 -0.024 0.000 1.245 198 I CB 1.322 39.312 38.000 -0.017 0.000 1.405 198 I HN 0.319 nan 8.210 nan 0.000 0.478 202 E N 1.733 121.504 120.200 -0.715 0.000 2.107 202 E HA 0.053 4.401 4.350 -0.002 0.000 0.191 202 E C 0.793 177.255 176.600 -0.230 0.000 0.982 202 E CA 1.045 57.147 56.400 -0.496 0.000 0.809 202 E CB 0.262 29.630 29.700 -0.553 0.000 0.756 202 E HN 0.224 nan 8.360 nan 0.000 0.459 209 Q N -0.274 119.601 119.800 0.125 0.000 2.432 209 Q HA 0.137 4.476 4.340 -0.002 0.000 0.205 209 Q C 1.620 177.658 176.000 0.064 0.000 0.945 209 Q CA 0.021 55.889 55.803 0.109 0.000 0.924 209 Q CB -0.008 28.794 28.738 0.107 0.000 1.016 209 Q HN 0.638 nan 8.270 nan 0.000 0.503 210 Y N 0.052 120.293 120.300 -0.097 0.000 2.139 210 Y HA -0.244 4.305 4.550 -0.002 0.000 0.282 210 Y C 0.436 176.088 175.900 -0.412 0.000 1.179 210 Y CA 1.403 59.328 58.100 -0.292 0.000 1.161 210 Y CB 0.104 38.301 38.460 -0.439 0.000 0.970 210 Y HN -0.040 nan 8.280 nan 0.000 0.511 215 Y N 1.331 121.593 120.300 -0.063 0.000 2.145 215 Y HA -0.116 4.432 4.550 -0.002 0.000 0.286 215 Y C 1.792 177.670 175.900 -0.036 0.000 1.145 215 Y CA 1.772 59.803 58.100 -0.115 0.000 1.148 215 Y CB -0.229 38.071 38.460 -0.268 0.000 0.981 215 Y HN -0.127 nan 8.280 nan 0.000 0.507 216 F N 0.310 120.315 119.950 0.092 0.000 2.546 216 F HA -0.063 4.462 4.527 -0.002 0.000 0.298 216 F C 0.824 176.584 175.800 -0.067 0.000 1.120 216 F CA 0.783 58.784 58.000 0.001 0.000 1.456 216 F CB -0.423 38.627 39.000 0.082 0.000 1.088 216 F HN 0.156 nan 8.300 nan 0.000 0.572 217 N N -0.558 118.199 118.700 0.095 0.000 2.599 217 N HA 0.275 5.013 4.740 -0.002 0.000 0.309 217 N C 1.254 176.761 175.510 -0.005 0.000 1.743 217 N CA 0.742 53.820 53.050 0.046 0.000 0.918 217 N CB 1.062 39.591 38.487 0.069 0.000 1.339 217 N HN 0.279 nan 8.380 nan 0.000 0.493 218 G N -0.305 108.459 108.800 -0.060 0.000 2.284 218 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.230 218 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.230 218 G C 0.581 175.445 174.900 -0.060 0.000 1.021 218 G CA -0.018 45.045 45.100 -0.062 0.000 0.619 218 G HN 0.588 nan 8.290 nan 0.000 0.510 219 G N -0.427 108.354 108.800 -0.031 0.000 2.494 219 G HA2 0.563 4.521 3.960 -0.002 0.000 0.270 219 G HA3 0.563 4.521 3.960 -0.002 0.000 0.270 219 G C -0.044 174.882 174.900 0.044 0.000 1.423 219 G CA 0.226 45.336 45.100 0.017 0.000 1.055 219 G HN 0.368 nan 8.290 nan 0.000 0.536 223 P HA 0.489 nan 4.420 nan 0.000 0.277 223 P C -0.316 176.814 177.300 -0.283 0.000 1.271 223 P CA -0.219 62.740 63.100 -0.236 0.000 0.795 223 P CB 0.586 32.186 31.700 -0.166 0.000 1.101 227 K N 3.065 123.412 120.400 -0.088 0.000 3.035 227 K HA -0.203 4.116 4.320 -0.002 0.000 0.262 227 K C 0.890 177.411 176.600 -0.131 0.000 1.024 227 K CA 1.131 57.362 56.287 -0.092 0.000 0.748 227 K CB -1.777 30.685 32.500 -0.065 0.000 1.247 227 K HN 1.846 nan 8.250 nan 0.000 0.482 228 G N -0.228 108.495 108.800 -0.129 0.000 2.136 228 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.242 228 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.242 228 G C -0.157 174.663 174.900 -0.133 0.000 0.989 228 G CA 0.591 45.610 45.100 -0.135 0.000 0.682 228 G HN 0.328 nan 8.290 nan 0.000 0.522 229 K N 0.735 121.049 120.400 -0.144 0.000 2.130 229 K HA 0.297 4.616 4.320 -0.002 0.000 0.268 229 K C 0.046 176.597 176.600 -0.080 0.000 0.983 229 K CA -0.785 55.425 56.287 -0.128 0.000 0.893 229 K CB 1.085 33.479 32.500 -0.177 0.000 1.066 229 K HN 0.230 nan 8.250 nan 0.000 0.450 230 D N 3.821 124.209 120.400 -0.020 0.000 2.533 230 D HA -0.052 4.587 4.640 -0.002 0.000 0.236 230 D C -1.349 174.882 176.300 -0.115 0.000 1.137 230 D CA -0.914 53.072 54.000 -0.024 0.000 0.867 230 D CB 1.013 41.873 40.800 0.100 0.000 1.170 230 D HN 0.274 nan 8.370 nan 0.000 0.474 231 P HA -0.132 nan 4.420 nan 0.000 0.223 231 P C 0.563 177.683 177.300 -0.301 0.000 1.151 231 P CA 1.055 63.934 63.100 -0.368 0.000 0.787 231 P CB 0.219 31.530 31.700 -0.649 0.000 0.788 232 Y N -2.300 117.688 120.300 -0.522 0.000 2.638 232 Y HA 0.218 4.767 4.550 -0.002 0.000 0.275 232 Y C 0.756 176.148 175.900 -0.846 0.000 1.122 232 Y CA -0.821 56.752 58.100 -0.878 0.000 1.266 232 Y CB -0.442 37.204 38.460 -1.356 0.000 1.317 232 Y HN -0.195 nan 8.280 nan 0.000 0.501 233 Y N 0.531 120.853 120.300 0.036 0.000 2.331 233 Y HA 0.647 5.196 4.550 -0.002 0.000 0.338 233 Y C 0.441 176.392 175.900 0.085 0.000 0.976 233 Y CA -1.958 56.170 58.100 0.046 0.000 1.137 233 Y CB 0.673 39.186 38.460 0.088 0.000 1.172 233 Y HN -0.045 nan 8.280 nan 0.000 0.478 234 A N 1.906 124.872 122.820 0.243 0.000 2.445 234 A HA 0.470 4.788 4.320 -0.002 0.000 0.242 234 A C 1.330 179.058 177.584 0.239 0.000 1.075 234 A CA 0.454 52.628 52.037 0.228 0.000 0.777 234 A CB -0.597 18.529 19.000 0.210 0.000 1.013 234 A HN 1.587 nan 8.150 nan 0.000 0.493 235 G N -0.205 108.766 108.800 0.286 0.000 2.143 235 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.248 235 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.248 235 G C 0.077 175.088 174.900 0.185 0.000 0.991 235 G CA 0.265 45.461 45.100 0.160 0.000 0.689 235 G HN 1.270 nan 8.290 nan 0.000 0.522 236 C N 0.036 119.529 119.300 0.321 0.000 2.364 236 C HA 0.931 5.389 4.460 -0.002 0.000 0.324 236 C C 1.019 176.174 174.990 0.274 0.000 1.234 236 C CA 0.347 59.516 59.018 0.251 0.000 1.417 236 C CB 0.697 28.554 27.740 0.194 0.000 2.101 236 C HN 2.077 nan 8.230 nan 0.000 0.466 237 G N 2.306 111.259 108.800 0.255 0.000 2.341 237 G HA2 0.153 4.112 3.960 -0.002 0.000 0.196 237 G HA3 0.153 4.112 3.960 -0.002 0.000 0.196 237 G C -1.489 173.535 174.900 0.208 0.000 1.231 237 G CA -0.592 44.598 45.100 0.149 0.000 1.155 237 G HN 0.820 nan 8.290 nan 0.000 0.529 238 L N 0.883 122.110 121.223 0.007 0.000 2.276 238 L HA 0.834 5.173 4.340 -0.002 0.000 0.286 238 L C -0.812 176.006 176.870 -0.088 0.000 1.061 238 L CA -0.692 54.142 54.840 -0.010 0.000 0.807 238 L CB 0.451 42.396 42.059 -0.190 0.000 1.177 238 L HN 0.576 nan 8.230 nan 0.000 0.429 239 Y N 2.966 123.362 120.300 0.161 0.000 2.605 239 Y HA 0.536 5.085 4.550 -0.002 0.000 0.343 239 Y C -0.383 175.687 175.900 0.285 0.000 1.036 239 Y CA -0.964 57.261 58.100 0.209 0.000 1.065 239 Y CB 1.756 40.333 38.460 0.195 0.000 1.288 239 Y HN 0.393 nan 8.280 nan 0.000 0.481 240 K N 1.123 121.738 120.400 0.357 0.000 2.206 240 K HA 0.593 4.912 4.320 -0.002 0.000 0.264 240 K C -1.060 175.625 176.600 0.142 0.000 0.967 240 K CA -0.465 55.931 56.287 0.183 0.000 0.844 240 K CB 1.181 33.711 32.500 0.051 0.000 1.099 240 K HN 0.562 nan 8.250 nan 0.000 0.441 241 C N 0.770 120.116 119.300 0.075 0.000 2.464 241 C HA 0.359 4.817 4.460 -0.002 0.000 0.398 241 C C 2.172 177.145 174.990 -0.029 0.000 1.451 241 C CA -0.399 58.632 59.018 0.022 0.000 1.986 241 C CB 0.947 28.692 27.740 0.007 0.000 2.004 241 C HN 1.002 nan 8.230 nan 0.000 0.530 242 A N 0.752 123.539 122.820 -0.056 0.000 2.019 242 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 242 A C 1.233 178.776 177.584 -0.069 0.000 1.164 242 A CA 2.351 54.344 52.037 -0.072 0.000 0.644 242 A CB -0.389 18.553 19.000 -0.095 0.000 0.805 242 A HN 0.954 nan 8.150 nan 0.000 0.449 243 D N -2.826 117.538 120.400 -0.060 0.000 2.599 243 D HA 0.428 5.066 4.640 -0.002 0.000 0.249 243 D C 0.447 176.712 176.300 -0.058 0.000 1.313 243 D CA 0.604 54.570 54.000 -0.058 0.000 0.815 243 D CB -0.193 40.580 40.800 -0.046 0.000 1.077 243 D HN 0.698 nan 8.370 nan 0.000 0.492 244 G N -0.549 108.205 108.800 -0.076 0.000 2.369 244 G HA2 0.103 4.062 3.960 -0.002 0.000 0.307 244 G HA3 0.103 4.062 3.960 -0.002 0.000 0.307 244 G C -1.730 173.152 174.900 -0.030 0.000 1.327 244 G CA -1.218 43.825 45.100 -0.095 0.000 0.963 244 G HN 0.055 nan 8.290 nan 0.000 0.590 245 Y N 0.812 121.135 120.300 0.038 0.000 2.377 245 Y HA 0.467 5.016 4.550 -0.002 0.000 0.330 245 Y C 1.324 177.270 175.900 0.077 0.000 1.108 245 Y CA -0.468 57.667 58.100 0.060 0.000 1.308 245 Y CB 0.967 39.454 38.460 0.045 0.000 1.216 245 Y HN 0.654 nan 8.280 nan 0.000 0.518 246 I N 2.966 123.724 120.570 0.314 0.000 3.108 246 I HA 0.747 4.916 4.170 -0.002 0.000 0.312 246 I C -0.905 175.360 176.117 0.246 0.000 1.095 246 I CA -1.224 60.217 61.300 0.235 0.000 1.000 246 I CB 1.187 39.307 38.000 0.200 0.000 1.229 246 I HN 0.369 nan 8.210 nan 0.000 0.454 250 L N 3.525 124.692 121.223 -0.094 0.000 2.404 250 L HA 0.296 4.635 4.340 -0.002 0.000 0.277 250 L C -1.135 175.683 176.870 -0.088 0.000 1.184 250 L CA -0.234 54.530 54.840 -0.126 0.000 1.013 250 L CB 0.378 42.390 42.059 -0.079 0.000 1.318 250 L HN 0.272 nan 8.230 nan 0.000 0.435 251 V N 3.645 123.491 119.914 -0.113 0.000 2.709 251 V HA 0.962 5.081 4.120 -0.002 0.000 0.308 251 V C 0.241 176.270 176.094 -0.108 0.000 1.062 251 V CA -0.187 62.051 62.300 -0.103 0.000 0.901 251 V CB 1.423 33.190 31.823 -0.093 0.000 1.003 251 V HN 0.898 nan 8.190 nan 0.000 0.425 252 G N 3.164 111.902 108.800 -0.103 0.000 2.640 252 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.686 252 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.686 252 G C -0.010 174.824 174.900 -0.109 0.000 1.229 252 G CA -0.296 44.746 45.100 -0.096 0.000 0.796 252 G HN 0.655 nan 8.290 nan 0.000 0.654 253 I N 0.396 120.908 120.570 -0.097 0.000 2.127 253 I HA -0.173 3.996 4.170 -0.002 0.000 0.241 253 I C 2.984 179.031 176.117 -0.117 0.000 1.075 253 I CA 2.199 63.435 61.300 -0.106 0.000 1.334 253 I CB -0.490 37.461 38.000 -0.081 0.000 1.040 253 I HN 0.654 nan 8.210 nan 0.000 0.405 254 T N -0.246 114.251 114.554 -0.094 0.000 2.737 254 T HA -0.180 4.169 4.350 -0.002 0.000 0.265 254 T C 1.896 176.537 174.700 -0.099 0.000 1.038 254 T CA 1.317 63.366 62.100 -0.085 0.000 1.144 254 T CB -0.114 68.717 68.868 -0.062 0.000 0.866 254 T HN 0.263 nan 8.240 nan 0.000 0.434 255 Q N 0.670 120.404 119.800 -0.110 0.000 2.077 255 Q HA -0.029 4.310 4.340 -0.002 0.000 0.206 255 Q C 2.195 178.106 176.000 -0.147 0.000 0.989 255 Q CA 1.534 57.257 55.803 -0.133 0.000 0.853 255 Q CB -0.449 28.196 28.738 -0.155 0.000 0.907 255 Q HN 0.518 nan 8.270 nan 0.000 0.418 256 I N 0.315 120.778 120.570 -0.178 0.000 2.179 256 I HA -0.286 3.883 4.170 -0.002 0.000 0.242 256 I C 2.046 177.970 176.117 -0.322 0.000 1.088 256 I CA 1.302 62.439 61.300 -0.270 0.000 1.357 256 I CB -0.233 37.550 38.000 -0.361 0.000 1.051 256 I HN 0.278 nan 8.210 nan 0.000 0.409 257 E N 0.360 120.413 120.200 -0.245 0.000 2.077 257 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 257 E C 2.086 178.644 176.600 -0.071 0.000 0.989 257 E CA 1.056 57.352 56.400 -0.173 0.000 0.800 257 E CB -0.003 29.621 29.700 -0.126 0.000 0.746 257 E HN 0.391 nan 8.360 nan 0.000 0.452 258 E N 0.131 120.293 120.200 -0.064 0.000 2.158 258 E HA -0.116 4.233 4.350 -0.002 0.000 0.191 258 E C 2.102 178.677 176.600 -0.040 0.000 0.982 258 E CA 0.412 56.791 56.400 -0.036 0.000 0.823 258 E CB -0.503 29.177 29.700 -0.032 0.000 0.766 258 E HN 0.265 nan 8.360 nan 0.000 0.468 259 C N 0.182 119.457 119.300 -0.042 0.000 2.466 259 C HA -0.054 4.404 4.460 -0.002 0.000 0.278 259 C C 2.462 177.456 174.990 0.007 0.000 1.288 259 C CA 0.118 59.093 59.018 -0.072 0.000 1.722 259 C CB -1.259 26.444 27.740 -0.063 0.000 2.017 259 C HN 0.211 nan 8.230 nan 0.000 0.488 260 F N 1.668 121.520 119.950 -0.164 0.000 2.171 260 F HA -0.031 4.495 4.527 -0.002 0.000 0.300 260 F C 2.431 178.156 175.800 -0.125 0.000 1.090 260 F CA 1.916 59.832 58.000 -0.140 0.000 1.293 260 F CB -0.841 38.088 39.000 -0.119 0.000 1.013 260 F HN 0.289 nan 8.300 nan 0.000 0.486 261 K N 0.230 120.683 120.400 0.089 0.000 2.032 261 K HA -0.202 4.117 4.320 -0.002 0.000 0.209 261 K C 1.732 178.319 176.600 -0.022 0.000 1.048 261 K CA 1.952 58.257 56.287 0.031 0.000 0.927 261 K CB -0.199 32.313 32.500 0.022 0.000 0.712 261 K HN 0.053 nan 8.250 nan 0.000 0.441 262 D N 0.574 120.912 120.400 -0.105 0.000 2.117 262 D HA -0.156 4.483 4.640 -0.002 0.000 0.197 262 D C 1.727 177.855 176.300 -0.285 0.000 0.987 262 D CA 1.475 55.348 54.000 -0.211 0.000 0.829 262 D CB -0.078 40.436 40.800 -0.478 0.000 0.961 262 D HN 0.538 nan 8.370 nan 0.000 0.460 263 I N -4.161 116.212 120.570 -0.328 0.000 3.793 263 I HA 0.308 4.477 4.170 -0.002 0.000 0.315 263 I C 1.051 177.132 176.117 -0.060 0.000 1.275 263 I CA 0.595 61.758 61.300 -0.228 0.000 1.214 263 I CB 0.199 38.039 38.000 -0.267 0.000 1.018 263 I HN 0.037 nan 8.210 nan 0.000 0.439 264 G N 2.081 110.858 108.800 -0.038 0.000 2.141 264 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.195 264 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.195 264 G C -0.061 174.865 174.900 0.044 0.000 1.012 264 G CA 0.002 45.120 45.100 0.031 0.000 0.696 264 G HN 0.260 nan 8.290 nan 0.000 0.508 265 L N 0.393 121.579 121.223 -0.061 0.000 3.168 265 L HA 0.649 4.988 4.340 -0.002 0.000 0.277 265 L C 2.302 179.087 176.870 -0.143 0.000 1.245 265 L CA 0.768 55.470 54.840 -0.229 0.000 1.035 265 L CB 0.028 41.764 42.059 -0.539 0.000 1.399 265 L HN 0.423 nan 8.230 nan 0.000 0.580 266 A N -0.301 122.550 122.820 0.052 0.000 1.948 266 A HA -0.270 4.049 4.320 -0.002 0.000 0.220 266 A C 2.018 179.632 177.584 0.051 0.000 1.177 266 A CA 2.152 54.242 52.037 0.089 0.000 0.636 266 A CB -0.865 18.192 19.000 0.094 0.000 0.815 266 A HN 0.765 nan 8.150 nan 0.000 0.449 267 H N -1.351 117.729 119.070 0.017 0.000 2.518 267 H HA 0.121 4.676 4.556 -0.002 0.000 0.289 267 H C 1.487 176.797 175.328 -0.029 0.000 1.051 267 H CA 1.119 57.158 56.048 -0.014 0.000 1.280 267 H CB -0.441 29.298 29.762 -0.040 0.000 1.380 267 H HN 0.410 nan 8.280 nan 0.000 0.566 268 L N 0.599 121.583 121.223 -0.397 0.000 2.313 268 L HA 0.058 4.397 4.340 -0.002 0.000 0.214 268 L C 0.537 177.384 176.870 -0.039 0.000 1.119 268 L CA 0.028 54.719 54.840 -0.248 0.000 0.809 268 L CB -0.163 41.772 42.059 -0.207 0.000 0.933 268 L HN 0.242 nan 8.230 nan 0.000 0.449 269 L N 0.764 121.981 121.223 -0.010 0.000 2.513 269 L HA 0.154 4.493 4.340 -0.002 0.000 0.272 269 L C 1.204 178.058 176.870 -0.027 0.000 1.187 269 L CA 0.555 55.366 54.840 -0.048 0.000 0.895 269 L CB 0.021 42.039 42.059 -0.069 0.000 1.147 269 L HN 0.325 nan 8.230 nan 0.000 0.483 270 G N 1.395 110.179 108.800 -0.026 0.000 2.132 270 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.228 270 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.228 270 G C 0.171 175.079 174.900 0.015 0.000 1.000 270 G CA 0.063 45.159 45.100 -0.008 0.000 0.693 270 G HN 0.756 nan 8.290 nan 0.000 0.515 271 T N -2.281 112.293 114.554 0.032 0.000 2.907 271 T HA 0.673 5.022 4.350 -0.002 0.000 0.284 271 T C -0.719 174.029 174.700 0.080 0.000 1.004 271 T CA -1.215 60.927 62.100 0.070 0.000 1.063 271 T CB 2.482 71.416 68.868 0.111 0.000 0.992 271 T HN -0.117 nan 8.240 nan 0.000 0.483 272 P HA -0.239 nan 4.420 nan 0.000 0.229 272 P C 1.106 178.439 177.300 0.054 0.000 1.152 272 P CA 1.470 64.604 63.100 0.057 0.000 0.915 272 P CB 0.175 31.910 31.700 0.057 0.000 0.784 273 E N -1.946 118.305 120.200 0.085 0.000 2.452 273 E HA 0.131 4.479 4.350 -0.002 0.000 0.197 273 E C 0.573 177.225 176.600 0.086 0.000 1.022 273 E CA 0.136 56.580 56.400 0.072 0.000 0.890 273 E CB -0.009 29.727 29.700 0.060 0.000 0.918 273 E HN 0.218 nan 8.360 nan 0.000 0.496 274 I N 2.042 122.667 120.570 0.091 0.000 2.859 274 I HA 0.286 4.455 4.170 -0.002 0.000 0.296 274 I C -2.351 173.765 176.117 -0.001 0.000 1.300 274 I CA -1.929 59.395 61.300 0.040 0.000 1.020 274 I CB 0.853 38.881 38.000 0.047 0.000 1.823 274 I HN -0.137 nan 8.210 nan 0.000 0.599 275 P HA 0.127 nan 4.420 nan 0.000 0.277 275 P C -0.110 177.168 177.300 -0.035 0.000 1.271 275 P CA -0.395 62.698 63.100 -0.012 0.000 0.795 275 P CB 0.803 32.501 31.700 -0.003 0.000 1.101 276 E N -0.169 120.011 120.200 -0.033 0.000 2.558 276 E HA 0.242 4.591 4.350 -0.002 0.000 0.255 276 E C 1.218 177.792 176.600 -0.044 0.000 0.968 276 E CA 1.826 58.200 56.400 -0.042 0.000 0.939 276 E CB -0.988 28.693 29.700 -0.031 0.000 0.921 276 E HN 0.766 nan 8.360 nan 0.000 0.477 277 G N 3.038 111.803 108.800 -0.058 0.000 2.175 277 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.244 277 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.244 277 G C 0.336 175.200 174.900 -0.061 0.000 0.982 277 G CA 0.101 45.169 45.100 -0.055 0.000 0.641 277 G HN 0.654 nan 8.290 nan 0.000 0.527 278 T N 1.253 115.764 114.554 -0.072 0.000 2.831 278 T HA 0.296 4.644 4.350 -0.002 0.000 0.291 278 T C 1.440 176.086 174.700 -0.090 0.000 0.981 278 T CA 0.919 62.976 62.100 -0.071 0.000 1.174 278 T CB 0.994 69.814 68.868 -0.081 0.000 0.929 278 T HN 0.497 nan 8.240 nan 0.000 0.532 279 Q N 1.419 121.176 119.800 -0.072 0.000 2.384 279 Q HA 0.299 4.638 4.340 -0.002 0.000 0.207 279 Q C -0.400 175.544 176.000 -0.094 0.000 0.904 279 Q CA 0.082 55.834 55.803 -0.085 0.000 0.933 279 Q CB 0.463 29.156 28.738 -0.075 0.000 1.077 279 Q HN 0.312 nan 8.270 nan 0.000 0.522 280 L N 1.206 122.388 121.223 -0.068 0.000 2.526 280 L HA 0.356 4.695 4.340 -0.002 0.000 0.263 280 L C -1.400 175.516 176.870 0.076 0.000 0.943 280 L CA -0.763 54.044 54.840 -0.057 0.000 0.859 280 L CB 2.181 44.118 42.059 -0.203 0.000 1.313 280 L HN 0.044 nan 8.230 nan 0.000 0.406 281 I N 0.407 121.070 120.570 0.155 0.000 2.312 281 I HA 0.357 4.526 4.170 -0.002 0.000 0.290 281 I C -0.366 175.973 176.117 0.370 0.000 1.008 281 I CA -0.458 60.989 61.300 0.244 0.000 1.226 281 I CB 1.203 39.355 38.000 0.254 0.000 1.371 281 I HN 0.601 nan 8.210 nan 0.000 0.468 282 H N 7.186 126.414 119.070 0.264 0.000 2.864 282 H HA 0.209 4.764 4.556 -0.002 0.000 0.281 282 H C 0.876 176.242 175.328 0.063 0.000 1.093 282 H CA 0.252 56.401 56.048 0.169 0.000 1.453 282 H CB 1.212 31.019 29.762 0.075 0.000 1.462 282 H HN 0.735 nan 8.280 nan 0.000 0.480 283 R N 3.893 124.452 120.500 0.098 0.000 2.237 283 R HA -0.036 4.303 4.340 -0.002 0.000 0.219 283 R C 1.118 177.492 176.300 0.124 0.000 1.080 283 R CA 1.000 57.166 56.100 0.110 0.000 0.995 283 R CB 0.314 30.647 30.300 0.056 0.000 0.875 283 R HN 0.619 nan 8.270 nan 0.000 0.462 284 I N -1.074 119.634 120.570 0.230 0.000 3.172 284 I HA -0.036 4.133 4.170 -0.002 0.000 0.278 284 I C 1.600 177.713 176.117 -0.005 0.000 1.174 284 I CA 0.371 61.736 61.300 0.108 0.000 1.445 284 I CB 0.049 38.106 38.000 0.096 0.000 1.175 284 I HN 0.055 nan 8.210 nan 0.000 0.447 285 E N 0.181 120.328 120.200 -0.088 0.000 2.208 285 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 285 E C 0.734 177.270 176.600 -0.107 0.000 0.988 285 E CA 0.453 56.713 56.400 -0.234 0.000 0.828 285 E CB 0.198 29.600 29.700 -0.498 0.000 0.763 285 E HN 0.370 nan 8.360 nan 0.000 0.478 286 C N 1.712 121.000 119.300 -0.021 0.000 2.347 286 C HA 0.221 4.679 4.460 -0.002 0.000 0.353 286 C C -1.511 173.396 174.990 -0.138 0.000 1.273 286 C CA -2.070 56.926 59.018 -0.037 0.000 1.861 286 C CB 0.409 28.205 27.740 0.093 0.000 2.420 286 C HN 0.146 nan 8.230 nan 0.000 0.542 287 P HA -0.052 nan 4.420 nan 0.000 0.225 287 P C 0.061 177.075 177.300 -0.476 0.000 1.148 287 P CA 1.397 64.205 63.100 -0.486 0.000 0.779 287 P CB -0.096 31.161 31.700 -0.738 0.000 0.780 288 Y N -1.572 118.755 120.300 0.046 0.000 2.457 288 Y HA 0.320 4.869 4.550 -0.002 0.000 0.263 288 Y C 2.440 178.362 175.900 0.038 0.000 1.164 288 Y CA -0.139 57.983 58.100 0.036 0.000 1.274 288 Y CB -1.305 37.176 38.460 0.035 0.000 1.097 288 Y HN -0.093 nan 8.280 nan 0.000 0.523 289 G N 2.162 111.035 108.800 0.121 0.000 2.586 289 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.218 289 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.218 289 G C -0.506 174.450 174.900 0.093 0.000 1.216 289 G CA 1.087 46.257 45.100 0.116 0.000 0.786 289 G HN 0.276 nan 8.290 nan 0.000 0.583 290 P HA -0.035 nan 4.420 nan 0.000 0.218 290 P C 2.076 179.414 177.300 0.064 0.000 1.148 290 P CA 0.478 63.614 63.100 0.060 0.000 0.822 290 P CB -0.080 31.646 31.700 0.043 0.000 0.784 291 L N -0.687 120.580 121.223 0.075 0.000 2.027 291 L HA -0.145 4.194 4.340 -0.002 0.000 0.206 291 L C 2.131 179.004 176.870 0.005 0.000 1.074 291 L CA 1.627 56.502 54.840 0.057 0.000 0.745 291 L CB -0.715 41.400 42.059 0.093 0.000 0.898 291 L HN -0.132 nan 8.230 nan 0.000 0.433 292 V N 0.130 120.033 119.914 -0.018 0.000 2.282 292 V HA -0.318 3.801 4.120 -0.002 0.000 0.249 292 V C 2.577 178.667 176.094 -0.006 0.000 1.057 292 V CA 1.962 64.197 62.300 -0.109 0.000 1.032 292 V CB -0.574 31.200 31.823 -0.082 0.000 0.645 292 V HN 0.489 nan 8.190 nan 0.000 0.447 293 E N -0.325 119.919 120.200 0.073 0.000 2.110 293 E HA -0.249 4.100 4.350 -0.002 0.000 0.193 293 E C 2.207 178.886 176.600 0.132 0.000 0.988 293 E CA 1.373 57.857 56.400 0.141 0.000 0.804 293 E CB -0.217 29.562 29.700 0.131 0.000 0.745 293 E HN 0.773 nan 8.360 nan 0.000 0.458 294 E N 0.812 121.063 120.200 0.085 0.000 2.051 294 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 294 E C 1.797 178.449 176.600 0.087 0.000 0.991 294 E CA 1.058 57.505 56.400 0.079 0.000 0.799 294 E CB 0.236 29.971 29.700 0.058 0.000 0.748 294 E HN -0.032 nan 8.360 nan 0.000 0.449 295 K N 0.532 120.966 120.400 0.057 0.000 2.116 295 K HA -0.056 4.263 4.320 -0.002 0.000 0.203 295 K C 2.304 178.975 176.600 0.118 0.000 1.052 295 K CA 0.353 56.676 56.287 0.061 0.000 0.952 295 K CB -0.412 32.078 32.500 -0.016 0.000 0.729 295 K HN 0.286 nan 8.250 nan 0.000 0.446 296 L N 1.540 122.822 121.223 0.098 0.000 1.989 296 L HA -0.244 4.095 4.340 -0.002 0.000 0.211 296 L C 1.723 178.758 176.870 0.276 0.000 1.071 296 L CA 1.687 56.621 54.840 0.157 0.000 0.749 296 L CB -0.339 41.786 42.059 0.111 0.000 0.890 296 L HN 0.148 nan 8.230 nan 0.000 0.431 297 D N -0.068 120.498 120.400 0.277 0.000 2.133 297 D HA -0.196 4.443 4.640 -0.002 0.000 0.195 297 D C 2.103 178.532 176.300 0.215 0.000 0.997 297 D CA 1.576 55.743 54.000 0.280 0.000 0.840 297 D CB -0.033 40.894 40.800 0.212 0.000 0.947 297 D HN 0.439 nan 8.370 nan 0.000 0.452 298 A N -0.355 122.576 122.820 0.186 0.000 1.930 298 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 298 A C 2.144 179.837 177.584 0.181 0.000 1.175 298 A CA 1.191 53.315 52.037 0.146 0.000 0.627 298 A CB -1.082 17.988 19.000 0.117 0.000 0.815 298 A HN 0.407 nan 8.150 nan 0.000 0.443 299 W N 0.633 121.977 121.300 0.073 0.000 2.379 299 W HA -0.109 4.549 4.660 -0.002 0.000 0.307 299 W C 1.707 178.338 176.519 0.187 0.000 1.200 299 W CA 1.785 59.200 57.345 0.117 0.000 1.297 299 W CB -0.287 29.240 29.460 0.111 0.000 1.140 299 W HN 0.234 nan 8.180 nan 0.000 0.507 300 L N 0.677 122.097 121.223 0.329 0.000 2.079 300 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 300 L C 2.598 179.465 176.870 -0.004 0.000 1.081 300 L CA 1.432 56.348 54.840 0.126 0.000 0.752 300 L CB -1.212 40.994 42.059 0.246 0.000 0.896 300 L HN 0.119 nan 8.230 nan 0.000 0.433 301 A N -1.289 121.540 122.820 0.015 0.000 2.168 301 A HA -0.101 4.218 4.320 -0.002 0.000 0.215 301 A C 2.207 179.711 177.584 -0.134 0.000 1.152 301 A CA 1.587 53.603 52.037 -0.036 0.000 0.716 301 A CB -0.528 18.473 19.000 0.001 0.000 0.794 301 A HN 0.349 nan 8.150 nan 0.000 0.465 302 T N -0.602 113.802 114.554 -0.250 0.000 3.067 302 T HA 0.098 4.447 4.350 -0.002 0.000 0.257 302 T C 0.148 174.458 174.700 -0.649 0.000 1.105 302 T CA 0.678 62.506 62.100 -0.452 0.000 1.104 302 T CB -0.207 68.313 68.868 -0.580 0.000 0.925 302 T HN 0.672 nan 8.240 nan 0.000 0.498 303 H N -0.126 118.726 119.070 -0.362 0.000 2.621 303 H HA 0.509 5.064 4.556 -0.002 0.000 0.360 303 H C 0.148 175.331 175.328 -0.242 0.000 1.163 303 H CA -0.515 55.313 56.048 -0.366 0.000 1.194 303 H CB 1.306 30.710 29.762 -0.597 0.000 1.649 303 H HN -0.090 nan 8.280 nan 0.000 0.532 304 T N 0.994 115.512 114.554 -0.060 0.000 2.868 304 T HA 0.117 4.466 4.350 -0.002 0.000 0.292 304 T C 1.797 176.460 174.700 -0.062 0.000 1.028 304 T CA -0.273 61.792 62.100 -0.059 0.000 1.059 304 T CB 0.340 69.177 68.868 -0.051 0.000 0.991 304 T HN 0.534 nan 8.240 nan 0.000 0.531 305 I N 2.558 123.104 120.570 -0.041 0.000 2.151 305 I HA -0.236 3.933 4.170 -0.002 0.000 0.243 305 I C 2.735 178.827 176.117 -0.042 0.000 1.080 305 I CA 1.853 63.137 61.300 -0.028 0.000 1.339 305 I CB -0.606 37.398 38.000 0.006 0.000 1.039 305 I HN 0.792 nan 8.210 nan 0.000 0.409 306 A N 0.202 123.002 122.820 -0.033 0.000 1.908 306 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 306 A C 2.222 179.774 177.584 -0.053 0.000 1.181 306 A CA 1.933 53.953 52.037 -0.029 0.000 0.627 306 A CB -0.628 18.360 19.000 -0.019 0.000 0.818 306 A HN 0.475 nan 8.150 nan 0.000 0.445 307 E N -0.493 119.662 120.200 -0.076 0.000 2.051 307 E HA -0.120 4.228 4.350 -0.002 0.000 0.192 307 E C 2.033 178.502 176.600 -0.218 0.000 0.991 307 E CA 1.287 57.620 56.400 -0.112 0.000 0.799 307 E CB -0.278 29.375 29.700 -0.078 0.000 0.748 307 E HN 0.393 nan 8.360 nan 0.000 0.449 308 V N 1.571 121.307 119.914 -0.297 0.000 2.287 308 V HA -0.313 3.806 4.120 -0.002 0.000 0.248 308 V C 2.143 178.026 176.094 -0.352 0.000 1.053 308 V CA 1.914 63.931 62.300 -0.473 0.000 1.027 308 V CB -0.448 31.115 31.823 -0.433 0.000 0.646 308 V HN 0.201 nan 8.190 nan 0.000 0.447 309 K N -0.388 119.933 120.400 -0.132 0.000 2.074 309 K HA -0.263 4.056 4.320 -0.002 0.000 0.209 309 K C 2.305 178.923 176.600 0.031 0.000 1.048 309 K CA 1.997 58.287 56.287 0.005 0.000 0.926 309 K CB -0.225 32.291 32.500 0.026 0.000 0.713 309 K HN 0.522 nan 8.250 nan 0.000 0.444 310 E N 0.495 120.689 120.200 -0.010 0.000 2.047 310 E HA -0.224 4.125 4.350 -0.002 0.000 0.191 310 E C 2.156 178.781 176.600 0.041 0.000 0.987 310 E CA 1.066 57.475 56.400 0.016 0.000 0.799 310 E CB 0.099 29.799 29.700 -0.000 0.000 0.752 310 E HN 0.110 nan 8.360 nan 0.000 0.449 311 R N -0.083 120.424 120.500 0.011 0.000 2.081 311 R HA -0.138 4.201 4.340 -0.002 0.000 0.235 311 R C 2.083 178.524 176.300 0.234 0.000 1.131 311 R CA 1.517 57.665 56.100 0.081 0.000 0.960 311 R CB -0.530 29.807 30.300 0.060 0.000 0.856 311 R HN 0.113 nan 8.270 nan 0.000 0.436 312 F N 0.724 120.708 119.950 0.056 0.000 2.293 312 F HA 0.133 4.659 4.527 -0.002 0.000 0.300 312 F C 2.349 178.160 175.800 0.018 0.000 1.086 312 F CA 0.549 58.568 58.000 0.032 0.000 1.375 312 F CB -1.157 37.867 39.000 0.039 0.000 1.045 312 F HN 0.246 nan 8.300 nan 0.000 0.516 313 A N -0.064 122.880 122.820 0.207 0.000 1.930 313 A HA -0.180 4.138 4.320 -0.002 0.000 0.217 313 A C 2.146 179.781 177.584 0.085 0.000 1.175 313 A CA 1.501 53.607 52.037 0.115 0.000 0.627 313 A CB -0.694 18.355 19.000 0.082 0.000 0.815 313 A HN 0.398 nan 8.150 nan 0.000 0.443 314 E N -0.322 119.935 120.200 0.094 0.000 2.150 314 E HA -0.075 4.274 4.350 -0.002 0.000 0.193 314 E C 1.364 177.999 176.600 0.059 0.000 0.985 314 E CA 0.931 57.372 56.400 0.069 0.000 0.814 314 E CB -0.167 29.575 29.700 0.070 0.000 0.752 314 E HN 0.638 nan 8.360 nan 0.000 0.466 315 L N 0.177 121.447 121.223 0.079 0.000 2.607 315 L HA 0.147 4.486 4.340 -0.002 0.000 0.228 315 L C 0.397 177.258 176.870 -0.014 0.000 1.123 315 L CA -0.283 54.575 54.840 0.030 0.000 0.890 315 L CB -0.182 41.897 42.059 0.033 0.000 1.103 315 L HN 0.112 nan 8.230 nan 0.000 0.468 316 N N 1.309 120.010 118.700 0.002 0.000 2.740 316 N HA -0.218 4.520 4.740 -0.002 0.000 0.248 316 N C -0.580 174.888 175.510 -0.070 0.000 1.062 316 N CA 0.425 53.463 53.050 -0.021 0.000 0.704 316 N CB -1.253 37.219 38.487 -0.026 0.000 0.968 316 N HN 0.347 nan 8.380 nan 0.000 0.547 317 I N 0.599 121.105 120.570 -0.106 0.000 2.312 317 I HA 0.432 4.601 4.170 -0.002 0.000 0.290 317 I C 0.959 176.994 176.117 -0.137 0.000 1.008 317 I CA -0.722 60.431 61.300 -0.247 0.000 1.226 317 I CB 1.338 38.935 38.000 -0.673 0.000 1.371 317 I HN 0.331 nan 8.210 nan 0.000 0.468 318 A N 6.503 129.264 122.820 -0.098 0.000 2.520 318 A HA 0.443 4.762 4.320 -0.002 0.000 0.245 318 A C 0.008 177.600 177.584 0.012 0.000 1.072 318 A CA -0.126 51.898 52.037 -0.022 0.000 0.761 318 A CB -0.117 18.871 19.000 -0.020 0.000 1.004 318 A HN 0.992 nan 8.150 nan 0.000 0.499 319 C N -0.375 118.979 119.300 0.091 0.000 3.306 319 C HA 0.971 5.430 4.460 -0.002 0.000 0.335 319 C C -0.424 174.648 174.990 0.136 0.000 1.382 319 C CA -0.114 58.998 59.018 0.157 0.000 1.254 319 C CB 0.897 28.834 27.740 0.329 0.000 1.555 319 C HN 2.413 nan 8.230 nan 0.000 0.463 320 A N 1.125 124.028 122.820 0.139 0.000 2.594 320 A HA 0.712 5.031 4.320 -0.002 0.000 0.296 320 A C -1.065 176.589 177.584 0.116 0.000 1.056 320 A CA -0.403 51.702 52.037 0.112 0.000 0.693 320 A CB 1.003 20.058 19.000 0.092 0.000 1.278 320 A HN 1.272 nan 8.150 nan 0.000 0.408 321 K N 1.405 121.865 120.400 0.099 0.000 2.448 321 K HA 0.380 4.699 4.320 -0.002 0.000 0.278 321 K C -0.437 176.220 176.600 0.095 0.000 1.009 321 K CA -0.175 56.170 56.287 0.097 0.000 0.995 321 K CB 0.445 32.988 32.500 0.073 0.000 0.917 321 K HN 0.467 nan 8.250 nan 0.000 0.481 322 V N 6.772 126.754 119.914 0.112 0.000 2.439 322 V HA 0.075 4.194 4.120 -0.002 0.000 0.271 322 V C 0.358 176.498 176.094 0.077 0.000 1.040 322 V CA -0.179 62.175 62.300 0.091 0.000 1.002 322 V CB 0.140 32.023 31.823 0.100 0.000 1.000 322 V HN 0.631 nan 8.190 nan 0.000 0.477 323 L N 5.433 126.688 121.223 0.054 0.000 2.334 323 L HA 0.479 4.818 4.340 -0.002 0.000 0.277 323 L C 0.884 177.766 176.870 0.020 0.000 1.075 323 L CA -0.354 54.504 54.840 0.029 0.000 0.804 323 L CB 1.677 43.741 42.059 0.009 0.000 1.174 323 L HN 0.738 nan 8.230 nan 0.000 0.438 324 T N -1.226 113.334 114.554 0.010 0.000 2.874 324 T HA 0.252 4.601 4.350 -0.002 0.000 0.281 324 T C 1.278 175.965 174.700 -0.021 0.000 0.994 324 T CA -0.898 61.205 62.100 0.005 0.000 1.015 324 T CB 1.718 70.592 68.868 0.009 0.000 1.028 324 T HN 0.235 nan 8.240 nan 0.000 0.523 325 V N 1.951 121.856 119.914 -0.015 0.000 2.287 325 V HA -0.076 4.043 4.120 -0.002 0.000 0.248 325 V C -0.460 175.606 176.094 -0.047 0.000 1.053 325 V CA 1.659 63.942 62.300 -0.027 0.000 1.027 325 V CB -1.760 30.061 31.823 -0.004 0.000 0.646 325 V HN 0.797 nan 8.190 nan 0.000 0.447 326 P HA -0.119 nan 4.420 nan 0.000 0.226 326 P C 1.250 178.514 177.300 -0.060 0.000 1.146 326 P CA 1.120 64.197 63.100 -0.039 0.000 0.773 326 P CB -0.035 31.651 31.700 -0.023 0.000 0.772 327 E N -1.369 118.786 120.200 -0.075 0.000 2.474 327 E HA 0.082 4.431 4.350 -0.002 0.000 0.194 327 E C 1.615 178.107 176.600 -0.180 0.000 1.041 327 E CA 0.004 56.349 56.400 -0.092 0.000 0.874 327 E CB -0.171 29.492 29.700 -0.061 0.000 0.914 327 E HN 0.281 nan 8.360 nan 0.000 0.498 328 L N 0.617 121.686 121.223 -0.257 0.000 2.068 328 L HA -0.096 4.242 4.340 -0.002 0.000 0.204 328 L C 2.281 178.835 176.870 -0.527 0.000 1.076 328 L CA 1.074 55.575 54.840 -0.565 0.000 0.753 328 L CB -0.360 41.371 42.059 -0.546 0.000 0.910 328 L HN 0.104 nan 8.230 nan 0.000 0.439 329 E N 0.453 120.510 120.200 -0.238 0.000 2.070 329 E HA -0.226 4.123 4.350 -0.002 0.000 0.197 329 E C 1.996 178.560 176.600 -0.060 0.000 1.004 329 E CA 1.876 58.214 56.400 -0.102 0.000 0.805 329 E CB -0.055 29.619 29.700 -0.043 0.000 0.744 329 E HN 0.482 nan 8.360 nan 0.000 0.451 330 S N 0.489 116.147 115.700 -0.070 0.000 2.634 330 S HA 0.018 4.487 4.470 -0.002 0.000 0.221 330 S C 0.473 175.064 174.600 -0.015 0.000 0.952 330 S CA -0.478 57.707 58.200 -0.025 0.000 0.930 330 S CB -0.123 63.064 63.200 -0.022 0.000 0.780 330 S HN 0.094 nan 8.310 nan 0.000 0.498 331 N N 2.686 121.360 118.700 -0.045 0.000 2.497 331 N HA 0.141 4.879 4.740 -0.002 0.000 0.268 331 N C -1.974 173.605 175.510 0.115 0.000 1.171 331 N CA -1.309 51.757 53.050 0.026 0.000 0.948 331 N CB 1.365 39.857 38.487 0.009 0.000 1.069 331 N HN 0.001 nan 8.380 nan 0.000 0.460 332 P HA -0.126 nan 4.420 nan 0.000 0.218 332 P C 1.058 178.420 177.300 0.102 0.000 1.148 332 P CA 1.149 64.299 63.100 0.083 0.000 0.822 332 P CB 0.337 32.072 31.700 0.058 0.000 0.784 333 Q N -1.365 118.513 119.800 0.131 0.000 2.079 333 Q HA -0.177 4.162 4.340 -0.002 0.000 0.200 333 Q C 1.892 177.943 176.000 0.086 0.000 0.974 333 Q CA 1.714 57.573 55.803 0.093 0.000 0.840 333 Q CB -1.073 27.710 28.738 0.075 0.000 0.898 333 Q HN 0.218 nan 8.270 nan 0.000 0.430 334 Y N -1.008 119.302 120.300 0.017 0.000 2.181 334 Y HA -0.205 4.344 4.550 -0.002 0.000 0.288 334 Y C 2.225 178.139 175.900 0.023 0.000 1.146 334 Y CA 1.348 59.460 58.100 0.021 0.000 1.164 334 Y CB -0.460 38.014 38.460 0.023 0.000 0.982 334 Y HN -0.034 nan 8.280 nan 0.000 0.515 335 V N -0.371 119.656 119.914 0.188 0.000 2.261 335 V HA -0.334 3.785 4.120 -0.002 0.000 0.246 335 V C 2.531 178.668 176.094 0.072 0.000 1.047 335 V CA 1.772 64.138 62.300 0.110 0.000 1.015 335 V CB -1.462 30.410 31.823 0.083 0.000 0.642 335 V HN 0.450 nan 8.190 nan 0.000 0.446 336 A N 0.147 123.003 122.820 0.059 0.000 1.948 336 A HA -0.233 4.085 4.320 -0.002 0.000 0.220 336 A C 2.258 179.855 177.584 0.021 0.000 1.177 336 A CA 1.917 53.975 52.037 0.035 0.000 0.636 336 A CB -0.442 18.575 19.000 0.028 0.000 0.815 336 A HN 0.586 nan 8.150 nan 0.000 0.449 337 R N -1.219 119.287 120.500 0.010 0.000 2.334 337 R HA 0.174 4.512 4.340 -0.002 0.000 0.216 337 R C -0.090 176.211 176.300 0.002 0.000 0.905 337 R CA 0.395 56.488 56.100 -0.012 0.000 1.064 337 R CB 0.045 30.312 30.300 -0.055 0.000 1.046 337 R HN 0.644 nan 8.270 nan 0.000 0.508 338 E N 0.917 121.135 120.200 0.031 0.000 2.252 338 E HA -0.229 4.119 4.350 -0.002 0.000 0.218 338 E C -0.060 176.570 176.600 0.051 0.000 1.253 338 E CA 0.120 56.552 56.400 0.053 0.000 0.705 338 E CB -0.688 29.041 29.700 0.048 0.000 1.172 338 E HN 0.238 nan 8.360 nan 0.000 0.369 339 S N -0.537 115.188 115.700 0.041 0.000 2.402 339 S HA -0.000 4.469 4.470 -0.002 0.000 0.229 339 S C 0.964 175.629 174.600 0.108 0.000 1.021 339 S CA 0.734 58.937 58.200 0.005 0.000 0.974 339 S CB 0.210 63.291 63.200 -0.198 0.000 0.800 339 S HN 0.364 nan 8.310 nan 0.000 0.484 340 I N 0.724 121.399 120.570 0.175 0.000 2.378 340 I HA 0.357 4.526 4.170 -0.002 0.000 0.291 340 I C 0.145 176.360 176.117 0.163 0.000 0.992 340 I CA -0.166 61.248 61.300 0.190 0.000 1.154 340 I CB 2.143 40.264 38.000 0.203 0.000 1.315 340 I HN -0.014 nan 8.210 nan 0.000 0.448 341 T N 4.425 119.101 114.554 0.203 0.000 2.645 341 T HA 0.535 4.883 4.350 -0.002 0.000 0.273 341 T C -1.302 173.548 174.700 0.249 0.000 0.960 341 T CA -0.437 61.783 62.100 0.200 0.000 1.051 341 T CB 1.674 70.654 68.868 0.186 0.000 1.366 341 T HN 0.590 nan 8.240 nan 0.000 0.536 342 Q N -0.136 119.806 119.800 0.235 0.000 2.397 342 Q HA 0.631 4.970 4.340 -0.002 0.000 0.275 342 Q C -1.681 174.509 176.000 0.317 0.000 1.090 342 Q CA -0.873 55.023 55.803 0.154 0.000 0.809 342 Q CB 2.583 31.330 28.738 0.016 0.000 1.362 342 Q HN 0.739 nan 8.270 nan 0.000 0.431 343 W N -0.350 120.948 121.300 -0.004 0.000 3.018 343 W HA 0.518 5.177 4.660 -0.002 0.000 0.352 343 W C -1.463 175.048 176.519 -0.015 0.000 1.230 343 W CA -0.892 56.446 57.345 -0.013 0.000 1.162 343 W CB 0.819 30.262 29.460 -0.028 0.000 1.483 343 W HN 0.223 nan 8.180 nan 0.000 0.584 344 Q N 2.165 122.051 119.800 0.144 0.000 2.257 344 Q HA 0.296 4.635 4.340 -0.002 0.000 0.255 344 Q C 0.548 176.600 176.000 0.087 0.000 0.920 344 Q CA -0.334 55.485 55.803 0.026 0.000 0.927 344 Q CB 1.752 30.520 28.738 0.050 0.000 1.229 344 Q HN 0.631 nan 8.270 nan 0.000 0.433 348 G N -1.392 107.412 108.800 0.007 0.000 2.131 348 G HA2 0.372 4.331 3.960 -0.002 0.000 0.223 348 G HA3 0.372 4.331 3.960 -0.002 0.000 0.223 348 G C 0.562 175.453 174.900 -0.016 0.000 0.990 348 G CA 1.109 46.210 45.100 0.002 0.000 0.671 348 G HN 1.628 nan 8.290 nan 0.000 0.521 349 R N -0.213 120.267 120.500 -0.033 0.000 2.598 349 R HA 0.865 5.203 4.340 -0.002 0.000 0.279 349 R C 0.426 176.661 176.300 -0.109 0.000 0.984 349 R CA 0.421 56.485 56.100 -0.060 0.000 0.999 349 R CB 0.332 30.597 30.300 -0.059 0.000 1.114 349 R HN 0.646 nan 8.270 nan 0.000 0.493 350 T N 0.939 115.419 114.554 -0.123 0.000 2.761 350 T HA 0.344 4.693 4.350 -0.002 0.000 0.296 350 T C -0.289 174.232 174.700 -0.297 0.000 0.934 350 T CA -0.181 61.809 62.100 -0.182 0.000 1.091 350 T CB 0.209 69.004 68.868 -0.122 0.000 0.896 350 T HN 0.717 nan 8.240 nan 0.000 0.515 351 C N 4.574 123.544 119.300 -0.551 0.000 2.411 351 C HA 0.693 5.151 4.460 -0.002 0.000 0.330 351 C C -0.039 174.364 174.990 -0.978 0.000 1.224 351 C CA -0.879 57.654 59.018 -0.809 0.000 1.770 351 C CB 0.529 27.577 27.740 -1.154 0.000 2.297 351 C HN 0.986 nan 8.230 nan 0.000 0.507 352 K N 3.257 123.289 120.400 -0.613 0.000 2.207 352 K HA 0.766 5.085 4.320 -0.002 0.000 0.255 352 K C -0.092 176.429 176.600 -0.130 0.000 0.941 352 K CA -0.033 56.062 56.287 -0.319 0.000 0.825 352 K CB 1.585 34.008 32.500 -0.128 0.000 1.119 352 K HN 1.073 nan 8.250 nan 0.000 0.430 353 G N 2.684 111.616 108.800 0.220 0.000 2.320 353 G HA2 0.227 4.185 3.960 -0.002 0.000 0.296 353 G HA3 0.227 4.185 3.960 -0.002 0.000 0.296 353 G C -3.200 171.933 174.900 0.389 0.000 1.306 353 G CA -0.988 44.352 45.100 0.400 0.000 0.836 353 G HN 0.386 nan 8.290 nan 0.000 0.517 354 P HA 0.148 nan 4.420 nan 0.000 0.267 354 P C -0.088 177.273 177.300 0.101 0.000 1.200 354 P CA -0.297 62.901 63.100 0.162 0.000 0.772 354 P CB 0.595 32.362 31.700 0.111 0.000 0.855 355 N N 1.979 120.727 118.700 0.079 0.000 2.327 355 N HA 0.120 4.859 4.740 -0.002 0.000 0.257 355 N C 0.414 175.929 175.510 0.007 0.000 1.281 355 N CA -0.299 52.771 53.050 0.033 0.000 0.942 355 N CB 0.119 38.637 38.487 0.051 0.000 1.199 355 N HN 0.128 nan 8.380 nan 0.000 0.532 359 K N 0.515 120.729 120.400 -0.310 0.000 2.263 359 K HA 0.454 4.773 4.320 -0.002 0.000 0.282 359 K C -0.647 175.757 176.600 -0.327 0.000 1.089 359 K CA -0.174 55.989 56.287 -0.208 0.000 0.907 359 K CB 0.219 32.652 32.500 -0.112 0.000 1.148 359 K HN 0.202 nan 8.250 nan 0.000 0.470 360 F N 2.469 122.336 119.950 -0.137 0.000 2.438 360 F HA 0.061 4.587 4.527 -0.002 0.000 0.356 360 F C 1.687 177.441 175.800 -0.078 0.000 1.099 360 F CA -0.408 57.507 58.000 -0.142 0.000 1.185 360 F CB 0.926 39.816 39.000 -0.185 0.000 1.115 360 F HN 0.450 nan 8.300 nan 0.000 0.526 361 K N 2.197 122.645 120.400 0.080 0.000 2.001 361 K HA -0.142 4.177 4.320 -0.002 0.000 0.208 361 K C 1.381 178.015 176.600 0.058 0.000 1.048 361 K CA 1.809 58.122 56.287 0.043 0.000 0.932 361 K CB -0.075 32.432 32.500 0.013 0.000 0.715 361 K HN 0.489 nan 8.250 nan 0.000 0.437 362 N N 0.330 119.067 118.700 0.063 0.000 2.333 362 N HA -0.025 4.714 4.740 -0.002 0.000 0.178 362 N C -0.361 175.174 175.510 0.041 0.000 1.018 362 N CA 0.681 53.755 53.050 0.040 0.000 0.882 362 N CB 0.113 38.614 38.487 0.024 0.000 0.984 362 N HN 0.217 nan 8.380 nan 0.000 0.434 363 N N 1.320 120.049 118.700 0.048 0.000 2.844 363 N HA 0.223 4.962 4.740 -0.002 0.000 0.268 363 N C -2.800 172.752 175.510 0.070 0.000 1.574 363 N CA -0.850 52.212 53.050 0.021 0.000 0.838 363 N CB 1.989 40.429 38.487 -0.079 0.000 1.177 363 N HN 0.136 nan 8.380 nan 0.000 0.495 364 P HA 0.052 nan 4.420 nan 0.000 0.268 364 P C 0.724 178.180 177.300 0.260 0.000 1.205 364 P CA 0.166 63.383 63.100 0.195 0.000 0.771 364 P CB 1.007 32.782 31.700 0.125 0.000 0.858 365 G N 2.195 111.196 108.800 0.335 0.000 2.651 365 G HA2 0.472 4.431 3.960 -0.002 0.000 0.260 365 G HA3 0.472 4.431 3.960 -0.002 0.000 0.260 365 G C -0.521 174.460 174.900 0.135 0.000 1.216 365 G CA -0.390 44.996 45.100 0.477 0.000 0.913 365 G HN 0.730 nan 8.290 nan 0.000 0.535 366 Q N -1.764 117.951 119.800 -0.143 0.000 2.575 366 Q HA 0.512 4.851 4.340 -0.002 0.000 0.290 366 Q C -1.614 174.242 176.000 -0.239 0.000 0.963 366 Q CA -0.952 54.666 55.803 -0.307 0.000 0.783 366 Q CB 1.419 29.835 28.738 -0.536 0.000 1.467 366 Q HN 0.402 nan 8.270 nan 0.000 0.402 367 I N 2.810 123.276 120.570 -0.174 0.000 2.304 367 I HA 0.229 4.397 4.170 -0.002 0.000 0.291 367 I C 0.393 176.461 176.117 -0.082 0.000 1.018 367 I CA -0.473 60.707 61.300 -0.201 0.000 1.260 367 I CB 0.420 38.213 38.000 -0.345 0.000 1.390 367 I HN 0.754 nan 8.210 nan 0.000 0.475 368 W N 5.929 127.131 121.300 -0.162 0.000 2.940 368 W HA 0.391 5.050 4.660 -0.002 0.000 0.297 368 W C 0.095 176.606 176.519 -0.014 0.000 1.149 368 W CA -0.272 57.022 57.345 -0.085 0.000 1.564 368 W CB 0.428 29.846 29.460 -0.070 0.000 1.010 368 W HN 0.339 nan 8.180 nan 0.000 0.578 369 R N 1.036 121.053 120.500 -0.805 0.000 2.604 369 R HA 0.432 4.770 4.340 -0.002 0.000 0.281 369 R C 0.288 176.317 176.300 -0.451 0.000 1.020 369 R CA -0.231 55.428 56.100 -0.736 0.000 0.899 369 R CB 1.944 31.362 30.300 -1.470 0.000 1.205 369 R HN 0.002 nan 8.270 nan 0.000 0.450 373 S N -0.391 115.352 115.700 0.071 0.000 2.600 373 S HA 0.212 4.681 4.470 -0.002 0.000 0.265 373 S C 0.040 174.645 174.600 0.008 0.000 1.325 373 S CA -0.109 58.123 58.200 0.053 0.000 1.002 373 S CB -0.056 63.167 63.200 0.038 0.000 0.921 373 S HN 0.618 nan 8.310 nan 0.000 0.554 374 H N 1.282 120.280 119.070 -0.120 0.000 3.138 374 H HA 0.428 4.983 4.556 -0.002 0.000 0.275 374 H C 0.759 175.994 175.328 -0.154 0.000 0.997 374 H CA 1.446 57.377 56.048 -0.195 0.000 1.460 374 H CB -0.853 28.823 29.762 -0.143 0.000 1.524 374 H HN 0.929 nan 8.280 nan 0.000 0.532 378 T N 1.127 115.658 114.554 -0.037 0.000 2.635 378 T HA -0.201 4.147 4.350 -0.002 0.000 0.267 378 T C 2.095 176.760 174.700 -0.058 0.000 1.040 378 T CA 2.163 64.222 62.100 -0.067 0.000 1.156 378 T CB -0.074 68.731 68.868 -0.106 0.000 0.863 378 T HN 0.308 nan 8.240 nan 0.000 0.430 379 A N 1.096 123.889 122.820 -0.045 0.000 1.972 379 A HA 0.169 4.488 4.320 -0.002 0.000 0.219 379 A C 2.582 180.160 177.584 -0.009 0.000 1.169 379 A CA 1.860 53.878 52.037 -0.031 0.000 0.635 379 A CB -0.942 18.044 19.000 -0.022 0.000 0.810 379 A HN 0.534 nan 8.150 nan 0.000 0.446 380 A N -0.251 122.571 122.820 0.003 0.000 1.929 380 A HA 0.039 4.358 4.320 -0.002 0.000 0.216 380 A C 2.077 179.663 177.584 0.004 0.000 1.176 380 A CA 1.342 53.388 52.037 0.016 0.000 0.628 380 A CB -0.477 18.546 19.000 0.039 0.000 0.816 380 A HN 0.472 nan 8.150 nan 0.000 0.444 381 I N -0.377 120.188 120.570 -0.008 0.000 2.286 381 I HA -0.196 3.973 4.170 -0.002 0.000 0.245 381 I C 2.282 178.394 176.117 -0.007 0.000 1.104 381 I CA 0.876 62.163 61.300 -0.022 0.000 1.397 381 I CB -0.255 37.726 38.000 -0.032 0.000 1.072 381 I HN 0.253 nan 8.210 nan 0.000 0.417 382 L N 0.980 122.192 121.223 -0.019 0.000 2.093 382 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 382 L C 3.117 180.064 176.870 0.128 0.000 1.085 382 L CA 1.641 56.485 54.840 0.007 0.000 0.755 382 L CB -0.920 41.050 42.059 -0.148 0.000 0.904 382 L HN 0.225 nan 8.230 nan 0.000 0.435 383 K N 0.390 120.832 120.400 0.071 0.000 2.148 383 K HA -0.166 4.153 4.320 -0.002 0.000 0.204 383 K C 1.551 178.181 176.600 0.051 0.000 1.050 383 K CA 1.913 58.243 56.287 0.071 0.000 0.942 383 K CB -1.284 31.239 32.500 0.039 0.000 0.724 383 K HN 0.560 nan 8.250 nan 0.000 0.446 384 N N 0.066 118.785 118.700 0.032 0.000 2.515 384 N HA 0.086 4.825 4.740 -0.002 0.000 0.185 384 N C 1.190 176.706 175.510 0.010 0.000 1.109 384 N CA 0.940 53.996 53.050 0.009 0.000 0.903 384 N CB -0.046 38.433 38.487 -0.012 0.000 0.969 384 N HN 0.708 nan 8.380 nan 0.000 0.450 385 I N -5.110 115.488 120.570 0.046 0.000 3.936 385 I HA 0.518 4.687 4.170 -0.002 0.000 0.330 385 I C 0.832 176.956 176.117 0.012 0.000 1.509 385 I CA -0.412 60.910 61.300 0.038 0.000 1.126 385 I CB 0.598 38.633 38.000 0.060 0.000 1.115 385 I HN -0.066 nan 8.210 nan 0.000 0.424 386 G N 0.613 109.413 108.800 0.000 0.000 2.184 386 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.206 386 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.206 386 G C -0.256 174.553 174.900 -0.151 0.000 0.995 386 G CA -0.482 44.562 45.100 -0.093 0.000 0.651 386 G HN 0.388 nan 8.290 nan 0.000 0.511 387 Y N 1.874 122.159 120.300 -0.024 0.000 2.319 387 Y HA 0.590 5.139 4.550 -0.002 0.000 0.328 387 Y C 1.154 177.043 175.900 -0.018 0.000 1.133 387 Y CA 0.766 58.853 58.100 -0.021 0.000 1.265 387 Y CB 1.140 39.585 38.460 -0.024 0.000 1.218 387 Y HN 0.424 nan 8.280 nan 0.000 0.508 388 S N 1.710 117.483 115.700 0.122 0.000 2.632 388 S HA 0.453 4.922 4.470 -0.002 0.000 0.267 388 S C 1.525 176.171 174.600 0.077 0.000 1.276 388 S CA -0.118 58.123 58.200 0.070 0.000 0.998 388 S CB 0.191 63.412 63.200 0.036 0.000 0.953 388 S HN 0.798 nan 8.310 nan 0.000 0.547 389 E N 0.272 120.498 120.200 0.044 0.000 2.085 389 E HA -0.174 4.174 4.350 -0.002 0.000 0.194 389 E C 2.084 178.700 176.600 0.026 0.000 0.994 389 E CA 2.248 58.666 56.400 0.030 0.000 0.801 389 E CB -1.994 27.717 29.700 0.018 0.000 0.743 389 E HN 1.006 nan 8.360 nan 0.000 0.453 390 N N 0.673 119.390 118.700 0.028 0.000 2.216 390 N HA -0.026 4.713 4.740 -0.002 0.000 0.183 390 N C 2.221 177.753 175.510 0.036 0.000 1.017 390 N CA 2.139 55.203 53.050 0.024 0.000 0.861 390 N CB -1.305 37.194 38.487 0.019 0.000 0.986 390 N HN 0.776 nan 8.380 nan 0.000 0.428 391 D N -0.150 120.290 120.400 0.066 0.000 2.144 391 D HA 0.165 4.804 4.640 -0.002 0.000 0.199 391 D C 2.201 178.555 176.300 0.090 0.000 0.984 391 D CA 2.497 56.566 54.000 0.114 0.000 0.834 391 D CB -0.969 39.950 40.800 0.197 0.000 0.955 391 D HN 0.825 nan 8.370 nan 0.000 0.465 392 I N 0.062 120.664 120.570 0.054 0.000 2.439 392 I HA 0.277 4.446 4.170 -0.002 0.000 0.251 392 I C 2.987 179.079 176.117 -0.042 0.000 1.139 392 I CA 2.273 63.550 61.300 -0.040 0.000 1.438 392 I CB -1.764 36.211 38.000 -0.043 0.000 1.085 392 I HN 0.633 nan 8.210 nan 0.000 0.427 393 Q N 0.544 120.336 119.800 -0.015 0.000 2.135 393 Q HA -0.228 4.111 4.340 -0.002 0.000 0.204 393 Q C 2.169 178.157 176.000 -0.020 0.000 0.981 393 Q CA 3.036 58.828 55.803 -0.018 0.000 0.856 393 Q CB -1.644 27.090 28.738 -0.007 0.000 0.902 393 Q HN 1.128 nan 8.270 nan 0.000 0.425 394 E N 0.406 120.600 120.200 -0.009 0.000 2.150 394 E HA 0.081 4.430 4.350 -0.002 0.000 0.193 394 E C 2.073 178.658 176.600 -0.025 0.000 0.985 394 E CA 1.044 57.439 56.400 -0.008 0.000 0.814 394 E CB -0.500 29.206 29.700 0.010 0.000 0.752 394 E HN 0.712 nan 8.360 nan 0.000 0.466 395 L N 0.035 121.230 121.223 -0.047 0.000 2.093 395 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 395 L C 2.725 179.550 176.870 -0.074 0.000 1.085 395 L CA 0.944 55.737 54.840 -0.077 0.000 0.755 395 L CB -0.096 41.876 42.059 -0.146 0.000 0.904 395 L HN 0.289 nan 8.230 nan 0.000 0.435 396 V N -0.524 119.349 119.914 -0.070 0.000 2.358 396 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 396 V C 2.964 179.029 176.094 -0.048 0.000 1.047 396 V CA 2.013 64.274 62.300 -0.066 0.000 1.035 396 V CB -1.072 30.713 31.823 -0.064 0.000 0.658 396 V HN 0.592 nan 8.190 nan 0.000 0.452 397 S N 0.446 116.124 115.700 -0.036 0.000 2.383 397 S HA -0.171 4.298 4.470 -0.002 0.000 0.227 397 S C 2.097 176.683 174.600 -0.023 0.000 1.026 397 S CA 1.979 60.163 58.200 -0.026 0.000 0.981 397 S CB -0.504 62.685 63.200 -0.018 0.000 0.818 397 S HN 0.567 nan 8.310 nan 0.000 0.472 398 K N 0.496 120.881 120.400 -0.025 0.000 2.525 398 K HA 0.442 4.761 4.320 -0.002 0.000 0.192 398 K C 1.686 178.272 176.600 -0.023 0.000 1.029 398 K CA 1.002 57.278 56.287 -0.020 0.000 1.029 398 K CB -1.411 31.079 32.500 -0.017 0.000 0.814 398 K HN 1.687 nan 8.250 nan 0.000 0.503 399 G N -0.476 108.305 108.800 -0.031 0.000 2.159 399 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.256 399 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.256 399 G C 0.966 175.842 174.900 -0.040 0.000 0.977 399 G CA 0.436 45.517 45.100 -0.033 0.000 0.652 399 G HN 0.460 nan 8.290 nan 0.000 0.531 400 L N -0.225 120.969 121.223 -0.049 0.000 2.509 400 L HA 0.601 4.940 4.340 -0.002 0.000 0.222 400 L C 1.351 178.171 176.870 -0.083 0.000 1.123 400 L CA 0.934 55.739 54.840 -0.058 0.000 0.856 400 L CB 0.051 42.078 42.059 -0.054 0.000 0.985 400 L HN 0.624 nan 8.230 nan 0.000 0.456 401 A N -0.185 122.579 122.820 -0.093 0.000 2.606 401 A HA 0.617 4.935 4.320 -0.002 0.000 0.293 401 A C -1.246 176.264 177.584 -0.124 0.000 1.082 401 A CA -0.587 51.380 52.037 -0.117 0.000 0.685 401 A CB 1.875 20.790 19.000 -0.141 0.000 1.284 401 A HN -0.069 nan 8.150 nan 0.000 0.408 402 K N 1.091 121.395 120.400 -0.161 0.000 2.397 402 K HA 0.659 4.978 4.320 -0.002 0.000 0.253 402 K C -0.683 175.798 176.600 -0.198 0.000 0.932 402 K CA -0.495 55.673 56.287 -0.197 0.000 0.795 402 K CB 1.871 34.191 32.500 -0.300 0.000 1.159 402 K HN 0.903 nan 8.250 nan 0.000 0.424 403 V N -0.944 118.878 119.914 -0.154 0.000 3.211 403 V HA 0.610 4.729 4.120 -0.002 0.000 0.319 403 V C 0.352 176.375 176.094 -0.119 0.000 1.096 403 V CA -0.686 61.541 62.300 -0.120 0.000 1.029 403 V CB 0.946 32.720 31.823 -0.081 0.000 1.137 403 V HN 0.935 nan 8.190 nan 0.000 0.453 404 E N -0.038 120.113 120.200 -0.081 0.000 2.653 404 E HA 0.318 4.666 4.350 -0.002 0.000 0.264 404 E C 0.274 176.840 176.600 -0.056 0.000 0.949 404 E CA 0.703 57.067 56.400 -0.061 0.000 0.953 404 E CB -1.195 28.488 29.700 -0.028 0.000 0.925 404 E HN 1.549 nan 8.360 nan 0.000 0.475 405 D N 0.000 120.371 120.400 -0.049 0.000 6.856 405 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 405 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 405 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 405 D HN 0.000 nan 8.370 nan 0.000 0.683