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 2ztv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVAVVT GSTSGIGLGI ATALAAQGAD IVLNGFGDAA EIEKVRAGLA DATA SEQUENCE AQHGVKVLYD GADLSKGEAV RGLVDNAVRQ MGRIDILVNN AGIQHTALIE DATA SEQUENCE DFPTEKWDAI LALNLSAVFH GTAAALPHMK KQGFGRIINI ASAHGLVASA DATA SEQUENCE NKSAYVAAKH GVVGFTKVTA LETAGQGITA NAICPGWVRT PLVEKXXXXX DATA SEQUENCE XXXXXXXXXT AARELLSEKQ PSLQFVTPEQ LGGTAVFLAS DAAAQITGTT DATA SEQUENCE VSVDGGWTAR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 L N 1.361 122.573 121.223 -0.018 0.000 3.168 2 L HA 0.266 4.603 4.340 -0.005 0.000 0.277 2 L C 0.404 177.250 176.870 -0.040 0.000 1.245 2 L CA -0.288 54.533 54.840 -0.031 0.000 1.035 2 L CB 0.263 42.315 42.059 -0.012 0.000 1.399 2 L HN 0.541 nan 8.230 nan 0.000 0.580 3 K N 1.122 121.502 120.400 -0.034 0.000 2.511 3 K HA 0.196 4.513 4.320 -0.005 0.000 0.280 3 K C 1.209 177.780 176.600 -0.048 0.000 1.008 3 K CA 0.811 57.079 56.287 -0.031 0.000 1.050 3 K CB 0.196 32.684 32.500 -0.022 0.000 0.889 3 K HN 0.302 nan 8.250 nan 0.000 0.484 4 G N 2.042 110.819 108.800 -0.039 0.000 2.159 4 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.256 4 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.256 4 G C -0.250 174.615 174.900 -0.058 0.000 0.977 4 G CA 0.144 45.216 45.100 -0.048 0.000 0.652 4 G HN 0.546 nan 8.290 nan 0.000 0.531 5 K N -0.383 119.987 120.400 -0.049 0.000 2.203 5 K HA 0.697 5.014 4.320 -0.005 0.000 0.251 5 K C -0.314 176.284 176.600 -0.002 0.000 0.944 5 K CA -0.875 55.390 56.287 -0.036 0.000 0.829 5 K CB 2.815 35.290 32.500 -0.042 0.000 1.125 5 K HN 0.024 nan 8.250 nan 0.000 0.430 6 V N 1.734 121.659 119.914 0.019 0.000 2.459 6 V HA 0.552 4.669 4.120 -0.005 0.000 0.295 6 V C -0.560 175.557 176.094 0.038 0.000 1.029 6 V CA -0.851 61.464 62.300 0.024 0.000 0.874 6 V CB 1.443 33.278 31.823 0.020 0.000 0.985 6 V HN 0.893 nan 8.190 nan 0.000 0.438 7 A N 4.584 127.421 122.820 0.028 0.000 2.318 7 A HA 0.816 5.133 4.320 -0.005 0.000 0.324 7 A C -0.727 176.867 177.584 0.016 0.000 1.170 7 A CA -0.528 51.525 52.037 0.026 0.000 0.810 7 A CB 1.396 20.408 19.000 0.020 0.000 1.198 7 A HN 0.651 nan 8.150 nan 0.000 0.484 8 V N 3.276 123.197 119.914 0.012 0.000 2.370 8 V HA 0.386 4.503 4.120 -0.005 0.000 0.279 8 V C -0.321 175.767 176.094 -0.009 0.000 1.029 8 V CA -0.373 61.925 62.300 -0.003 0.000 0.870 8 V CB 1.275 33.094 31.823 -0.006 0.000 0.984 8 V HN 0.598 nan 8.190 nan 0.000 0.451 9 V N 4.589 124.494 119.914 -0.016 0.000 2.350 9 V HA 0.375 4.492 4.120 -0.005 0.000 0.285 9 V C 0.544 176.615 176.094 -0.038 0.000 1.014 9 V CA -0.535 61.755 62.300 -0.018 0.000 0.831 9 V CB 1.846 33.666 31.823 -0.005 0.000 1.000 9 V HN 1.008 nan 8.190 nan 0.000 0.433 10 T N 1.073 115.599 114.554 -0.047 0.000 2.899 10 T HA 0.496 4.843 4.350 -0.005 0.000 0.295 10 T C 1.175 175.833 174.700 -0.071 0.000 1.033 10 T CA 0.425 62.481 62.100 -0.075 0.000 1.084 10 T CB 1.308 70.131 68.868 -0.076 0.000 0.979 10 T HN 1.896 nan 8.240 nan 0.000 0.532 11 G N 1.504 110.240 108.800 -0.107 0.000 2.283 11 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.280 11 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.280 11 G C 0.561 175.440 174.900 -0.035 0.000 1.029 11 G CA 0.412 45.458 45.100 -0.091 0.000 0.840 11 G HN 1.567 nan 8.290 nan 0.000 0.505 12 S N -1.051 114.637 115.700 -0.021 0.000 2.634 12 S HA 0.191 4.658 4.470 -0.005 0.000 0.221 12 S C 1.966 176.598 174.600 0.053 0.000 0.952 12 S CA 0.993 59.203 58.200 0.017 0.000 0.930 12 S CB 0.225 63.436 63.200 0.018 0.000 0.780 12 S HN 1.045 nan 8.310 nan 0.000 0.498 13 T N -0.426 114.167 114.554 0.065 0.000 2.985 13 T HA 0.121 4.468 4.350 -0.005 0.000 0.266 13 T C 1.047 175.791 174.700 0.073 0.000 1.076 13 T CA 0.728 62.891 62.100 0.105 0.000 1.135 13 T CB -0.343 68.623 68.868 0.163 0.000 0.890 13 T HN 0.573 nan 8.240 nan 0.000 0.480 14 S N -0.865 114.868 115.700 0.055 0.000 2.851 14 S HA 0.722 5.190 4.470 -0.005 0.000 0.313 14 S C 0.984 175.608 174.600 0.040 0.000 1.163 14 S CA -0.419 57.809 58.200 0.047 0.000 0.850 14 S CB 0.960 64.189 63.200 0.048 0.000 1.245 14 S HN 0.950 nan 8.310 nan 0.000 0.558 15 G N 1.544 110.367 108.800 0.037 0.000 2.629 15 G HA2 -0.361 3.597 3.960 -0.005 0.000 0.335 15 G HA3 -0.361 3.597 3.960 -0.005 0.000 0.335 15 G C 0.972 175.898 174.900 0.043 0.000 1.347 15 G CA 1.128 46.252 45.100 0.040 0.000 0.979 15 G HN 1.852 nan 8.290 nan 0.000 0.534 16 I N -0.448 120.152 120.570 0.051 0.000 2.439 16 I HA 0.163 4.331 4.170 -0.005 0.000 0.251 16 I C 2.462 178.602 176.117 0.039 0.000 1.139 16 I CA 2.254 63.585 61.300 0.051 0.000 1.438 16 I CB -0.788 37.251 38.000 0.065 0.000 1.085 16 I HN 0.593 nan 8.210 nan 0.000 0.427 17 G N 1.692 110.511 108.800 0.032 0.000 2.432 17 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.219 17 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.219 17 G C 1.536 176.451 174.900 0.025 0.000 1.135 17 G CA 1.008 46.120 45.100 0.021 0.000 0.767 17 G HN 0.428 nan 8.290 nan 0.000 0.550 18 L N 1.448 122.690 121.223 0.033 0.000 2.007 18 L HA 0.250 4.587 4.340 -0.005 0.000 0.205 18 L C 2.867 179.758 176.870 0.035 0.000 1.073 18 L CA 2.332 57.195 54.840 0.039 0.000 0.744 18 L CB -1.277 40.809 42.059 0.045 0.000 0.898 18 L HN 0.180 nan 8.230 nan 0.000 0.435 19 G N 0.314 109.136 108.800 0.036 0.000 2.663 19 G HA2 -0.381 3.576 3.960 -0.005 0.000 0.222 19 G HA3 -0.381 3.576 3.960 -0.005 0.000 0.222 19 G C 1.636 176.551 174.900 0.026 0.000 1.146 19 G CA 1.966 47.086 45.100 0.034 0.000 0.764 19 G HN 0.524 nan 8.290 nan 0.000 0.608 20 I N 1.044 121.629 120.570 0.025 0.000 2.333 20 I HA -0.028 4.139 4.170 -0.005 0.000 0.246 20 I C 3.285 179.406 176.117 0.006 0.000 1.106 20 I CA 0.827 62.138 61.300 0.018 0.000 1.411 20 I CB -0.273 37.739 38.000 0.020 0.000 1.082 20 I HN 0.257 nan 8.210 nan 0.000 0.420 21 A N 0.548 123.374 122.820 0.009 0.000 1.908 21 A HA -0.215 4.102 4.320 -0.005 0.000 0.218 21 A C 2.386 179.959 177.584 -0.018 0.000 1.181 21 A CA 2.561 54.600 52.037 0.004 0.000 0.627 21 A CB -1.140 17.873 19.000 0.021 0.000 0.818 21 A HN 0.378 nan 8.150 nan 0.000 0.445 22 T N 0.377 114.925 114.554 -0.009 0.000 2.643 22 T HA -0.047 4.300 4.350 -0.005 0.000 0.264 22 T C 2.278 176.903 174.700 -0.126 0.000 1.045 22 T CA 1.841 63.918 62.100 -0.039 0.000 1.155 22 T CB -0.634 68.250 68.868 0.028 0.000 0.863 22 T HN 0.632 nan 8.240 nan 0.000 0.420 23 A N 1.150 123.934 122.820 -0.060 0.000 1.917 23 A HA -0.075 4.242 4.320 -0.005 0.000 0.219 23 A C 2.314 179.849 177.584 -0.081 0.000 1.182 23 A CA 1.467 53.470 52.037 -0.058 0.000 0.633 23 A CB -0.937 18.058 19.000 -0.008 0.000 0.819 23 A HN 0.500 nan 8.150 nan 0.000 0.448 24 L N -1.326 119.859 121.223 -0.064 0.000 2.179 24 L HA -0.086 4.251 4.340 -0.005 0.000 0.208 24 L C 3.043 179.859 176.870 -0.090 0.000 1.096 24 L CA 0.703 55.512 54.840 -0.051 0.000 0.779 24 L CB -0.468 41.579 42.059 -0.020 0.000 0.922 24 L HN 0.450 nan 8.230 nan 0.000 0.443 25 A N 0.356 123.086 122.820 -0.150 0.000 1.873 25 A HA -0.149 4.168 4.320 -0.005 0.000 0.215 25 A C 2.451 179.822 177.584 -0.356 0.000 1.186 25 A CA 1.527 53.442 52.037 -0.203 0.000 0.616 25 A CB -0.717 18.165 19.000 -0.197 0.000 0.823 25 A HN 0.357 nan 8.150 nan 0.000 0.442 26 A N -1.348 121.110 122.820 -0.604 0.000 2.234 26 A HA -0.115 4.202 4.320 -0.005 0.000 0.216 26 A C 1.762 179.277 177.584 -0.115 0.000 1.167 26 A CA 1.428 53.199 52.037 -0.443 0.000 0.698 26 A CB -0.262 18.557 19.000 -0.301 0.000 0.779 26 A HN 0.524 nan 8.150 nan 0.000 0.475 27 Q N -1.857 117.888 119.800 -0.091 0.000 2.247 27 Q HA 0.240 4.577 4.340 -0.005 0.000 0.211 27 Q C 1.013 177.001 176.000 -0.019 0.000 0.861 27 Q CA 0.667 56.452 55.803 -0.031 0.000 0.949 27 Q CB 0.632 29.358 28.738 -0.020 0.000 1.115 27 Q HN 0.963 nan 8.270 nan 0.000 0.507 28 G N 0.888 109.676 108.800 -0.020 0.000 2.141 28 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.231 28 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.231 28 G C 0.257 175.154 174.900 -0.006 0.000 0.984 28 G CA 0.056 45.156 45.100 -0.001 0.000 0.660 28 G HN 0.506 nan 8.290 nan 0.000 0.525 29 A N 0.342 123.154 122.820 -0.013 0.000 2.363 29 A HA 0.581 4.898 4.320 -0.005 0.000 0.270 29 A C 0.193 177.779 177.584 0.002 0.000 1.121 29 A CA -0.222 51.812 52.037 -0.006 0.000 0.800 29 A CB 0.463 19.461 19.000 -0.004 0.000 1.052 29 A HN 0.231 nan 8.150 nan 0.000 0.493 30 D N 1.571 121.975 120.400 0.008 0.000 2.390 30 D HA 0.285 4.922 4.640 -0.005 0.000 0.249 30 D C -0.062 176.249 176.300 0.018 0.000 1.144 30 D CA 0.554 54.564 54.000 0.016 0.000 0.880 30 D CB 0.841 41.649 40.800 0.013 0.000 1.182 30 D HN 0.186 nan 8.370 nan 0.000 0.451 31 I N 1.917 122.502 120.570 0.025 0.000 2.441 31 I HA 0.215 4.382 4.170 -0.005 0.000 0.295 31 I C 0.086 176.221 176.117 0.029 0.000 0.994 31 I CA -0.950 60.365 61.300 0.025 0.000 1.144 31 I CB 1.716 39.734 38.000 0.030 0.000 1.314 31 I HN -0.007 nan 8.210 nan 0.000 0.445 32 V N 6.845 126.770 119.914 0.017 0.000 2.313 32 V HA 0.380 4.497 4.120 -0.005 0.000 0.278 32 V C 0.425 176.515 176.094 -0.006 0.000 1.017 32 V CA -0.534 61.770 62.300 0.006 0.000 0.823 32 V CB 1.245 33.060 31.823 -0.013 0.000 1.010 32 V HN 0.473 nan 8.190 nan 0.000 0.443 33 L N 4.336 125.572 121.223 0.021 0.000 2.475 33 L HA 0.571 4.909 4.340 -0.005 0.000 0.253 33 L C 0.475 177.264 176.870 -0.135 0.000 1.198 33 L CA 0.031 54.881 54.840 0.018 0.000 0.814 33 L CB 0.532 42.682 42.059 0.152 0.000 1.134 33 L HN 0.734 nan 8.230 nan 0.000 0.478 34 N N -0.591 118.014 118.700 -0.157 0.000 2.935 34 N HA 0.550 5.287 4.740 -0.005 0.000 0.248 34 N C -0.994 174.408 175.510 -0.179 0.000 1.276 34 N CA 0.388 53.252 53.050 -0.309 0.000 0.906 34 N CB 2.325 40.671 38.487 -0.236 0.000 1.564 34 N HN 0.805 nan 8.380 nan 0.000 0.500 35 G N 0.623 109.296 108.800 -0.211 0.000 2.346 35 G HA2 0.151 4.109 3.960 -0.005 0.000 0.294 35 G HA3 0.151 4.109 3.960 -0.005 0.000 0.294 35 G C -1.853 173.086 174.900 0.064 0.000 1.294 35 G CA -0.912 44.069 45.100 -0.198 0.000 0.962 35 G HN 0.394 nan 8.290 nan 0.000 0.508 36 F N 0.520 120.536 119.950 0.111 0.000 2.541 36 F HA 0.755 5.280 4.527 -0.004 0.000 0.331 36 F C 1.001 176.863 175.800 0.103 0.000 1.057 36 F CA 0.159 58.225 58.000 0.110 0.000 0.975 36 F CB 2.256 41.297 39.000 0.068 0.000 1.246 36 F HN 1.521 nan 8.300 nan 0.000 0.484 37 G N -0.406 108.570 108.800 0.292 0.000 2.353 37 G HA2 0.260 4.217 3.960 -0.005 0.000 0.424 37 G HA3 0.260 4.217 3.960 -0.005 0.000 0.424 37 G C -1.466 173.482 174.900 0.080 0.000 1.320 37 G CA -0.677 44.513 45.100 0.149 0.000 0.995 37 G HN 0.882 nan 8.290 nan 0.000 0.580 38 D N -0.216 120.206 120.400 0.036 0.000 2.570 38 D HA 0.604 5.242 4.640 -0.005 0.000 0.243 38 D C 1.714 177.990 176.300 -0.040 0.000 1.171 38 D CA 1.295 55.295 54.000 -0.000 0.000 0.879 38 D CB 0.776 41.573 40.800 -0.005 0.000 1.143 38 D HN 1.980 nan 8.370 nan 0.000 0.511 39 A N 1.614 124.404 122.820 -0.050 0.000 2.032 39 A HA 0.188 4.505 4.320 -0.005 0.000 0.221 39 A C 2.545 180.047 177.584 -0.137 0.000 1.165 39 A CA 2.670 54.641 52.037 -0.109 0.000 0.645 39 A CB -0.239 18.723 19.000 -0.064 0.000 0.807 39 A HN 1.370 nan 8.150 nan 0.000 0.453 40 A N -1.221 121.549 122.820 -0.083 0.000 1.901 40 A HA 0.323 4.640 4.320 -0.005 0.000 0.210 40 A C 2.085 179.630 177.584 -0.065 0.000 1.208 40 A CA 1.508 53.503 52.037 -0.069 0.000 0.644 40 A CB -0.822 18.152 19.000 -0.042 0.000 0.863 40 A HN 0.672 nan 8.150 nan 0.000 0.454 41 E N -0.307 119.863 120.200 -0.049 0.000 2.265 41 E HA 0.014 4.361 4.350 -0.005 0.000 0.196 41 E C 1.878 178.451 176.600 -0.045 0.000 0.996 41 E CA 1.913 58.292 56.400 -0.034 0.000 0.832 41 E CB -1.455 28.236 29.700 -0.015 0.000 0.756 41 E HN 1.185 nan 8.360 nan 0.000 0.491 42 I N 0.276 120.792 120.570 -0.091 0.000 2.500 42 I HA 0.143 4.310 4.170 -0.005 0.000 0.252 42 I C 2.503 178.530 176.117 -0.152 0.000 1.142 42 I CA 2.113 63.331 61.300 -0.137 0.000 1.451 42 I CB -0.466 37.353 38.000 -0.301 0.000 1.093 42 I HN 0.398 nan 8.210 nan 0.000 0.430 43 E N 1.593 121.703 120.200 -0.151 0.000 2.072 43 E HA -0.125 4.222 4.350 -0.005 0.000 0.191 43 E C 2.388 178.959 176.600 -0.049 0.000 0.985 43 E CA 2.198 58.536 56.400 -0.103 0.000 0.801 43 E CB -0.440 29.207 29.700 -0.088 0.000 0.750 43 E HN 0.653 nan 8.360 nan 0.000 0.452 44 K N 0.695 121.071 120.400 -0.040 0.000 2.034 44 K HA -0.193 4.125 4.320 -0.005 0.000 0.214 44 K C 2.477 179.073 176.600 -0.007 0.000 1.051 44 K CA 2.524 58.799 56.287 -0.020 0.000 0.931 44 K CB -1.957 30.533 32.500 -0.016 0.000 0.715 44 K HN 0.263 nan 8.250 nan 0.000 0.446 45 V N 0.544 120.456 119.914 -0.003 0.000 2.237 45 V HA -0.104 4.013 4.120 -0.005 0.000 0.245 45 V C 2.832 178.947 176.094 0.035 0.000 1.046 45 V CA 4.115 66.428 62.300 0.022 0.000 1.007 45 V CB -1.596 30.247 31.823 0.034 0.000 0.638 45 V HN 0.751 nan 8.190 nan 0.000 0.445 46 R N -0.072 120.445 120.500 0.030 0.000 2.117 46 R HA 0.050 4.387 4.340 -0.005 0.000 0.243 46 R C 2.463 178.787 176.300 0.040 0.000 1.143 46 R CA 2.852 58.984 56.100 0.053 0.000 0.968 46 R CB -1.519 28.814 30.300 0.055 0.000 0.863 46 R HN 1.258 nan 8.270 nan 0.000 0.444 47 A N 0.173 123.004 122.820 0.018 0.000 1.854 47 A HA 0.242 4.559 4.320 -0.005 0.000 0.214 47 A C 2.874 180.466 177.584 0.013 0.000 1.192 47 A CA 1.420 53.465 52.037 0.013 0.000 0.611 47 A CB -1.052 17.948 19.000 -0.000 0.000 0.832 47 A HN 0.691 nan 8.150 nan 0.000 0.442 48 G N -0.507 108.299 108.800 0.010 0.000 2.448 48 G HA2 0.066 4.023 3.960 -0.005 0.000 0.219 48 G HA3 0.066 4.023 3.960 -0.005 0.000 0.219 48 G C 1.480 176.386 174.900 0.009 0.000 1.127 48 G CA 1.788 46.890 45.100 0.002 0.000 0.766 48 G HN 0.939 nan 8.290 nan 0.000 0.552 49 L N 0.209 121.464 121.223 0.053 0.000 2.068 49 L HA 0.632 4.969 4.340 -0.005 0.000 0.204 49 L C 3.138 180.084 176.870 0.126 0.000 1.076 49 L CA 2.035 56.950 54.840 0.125 0.000 0.753 49 L CB -1.561 40.584 42.059 0.143 0.000 0.910 49 L HN 0.426 nan 8.230 nan 0.000 0.439 50 A N -0.548 122.318 122.820 0.077 0.000 1.972 50 A HA 0.161 4.478 4.320 -0.005 0.000 0.219 50 A C 2.707 180.311 177.584 0.033 0.000 1.169 50 A CA 2.142 54.217 52.037 0.063 0.000 0.635 50 A CB -0.777 18.251 19.000 0.047 0.000 0.810 50 A HN 1.201 nan 8.150 nan 0.000 0.446 51 A N -1.651 121.171 122.820 0.003 0.000 1.898 51 A HA -0.072 4.245 4.320 -0.005 0.000 0.214 51 A C 2.106 179.648 177.584 -0.070 0.000 1.183 51 A CA 1.260 53.283 52.037 -0.023 0.000 0.622 51 A CB -0.396 18.590 19.000 -0.025 0.000 0.824 51 A HN 0.417 nan 8.150 nan 0.000 0.444 52 Q N -0.679 119.037 119.800 -0.140 0.000 2.226 52 Q HA -0.168 4.170 4.340 -0.005 0.000 0.204 52 Q C 0.701 176.412 176.000 -0.481 0.000 0.975 52 Q CA 1.663 57.256 55.803 -0.350 0.000 0.866 52 Q CB -0.126 28.296 28.738 -0.526 0.000 0.915 52 Q HN 0.943 nan 8.270 nan 0.000 0.440 53 H N -2.755 116.322 119.070 0.011 0.000 3.233 53 H HA 0.275 4.829 4.556 -0.004 0.000 0.263 53 H C 0.619 175.952 175.328 0.009 0.000 1.168 53 H CA 0.263 56.318 56.048 0.011 0.000 1.159 53 H CB 1.130 30.901 29.762 0.014 0.000 1.593 53 H HN 0.280 nan 8.280 nan 0.000 0.580 54 G N 1.667 110.512 108.800 0.076 0.000 2.295 54 G HA2 -0.234 3.724 3.960 -0.005 0.000 0.287 54 G HA3 -0.234 3.724 3.960 -0.005 0.000 0.287 54 G C 0.031 174.965 174.900 0.055 0.000 1.055 54 G CA 0.574 45.704 45.100 0.050 0.000 0.922 54 G HN 0.430 nan 8.290 nan 0.000 0.503 55 V N -3.698 116.256 119.914 0.067 0.000 3.040 55 V HA 0.867 4.984 4.120 -0.005 0.000 0.312 55 V C 0.298 176.418 176.094 0.045 0.000 1.115 55 V CA -1.835 60.495 62.300 0.051 0.000 0.998 55 V CB 1.851 33.706 31.823 0.053 0.000 1.042 55 V HN 0.431 nan 8.190 nan 0.000 0.433 56 K N 1.441 121.861 120.400 0.033 0.000 2.416 56 K HA 0.476 4.794 4.320 -0.005 0.000 0.283 56 K C -0.926 175.698 176.600 0.040 0.000 1.037 56 K CA 0.226 56.532 56.287 0.032 0.000 0.995 56 K CB 0.574 33.088 32.500 0.023 0.000 0.938 56 K HN 0.683 nan 8.250 nan 0.000 0.475 57 V N 6.925 126.867 119.914 0.048 0.000 2.398 57 V HA 0.277 4.394 4.120 -0.005 0.000 0.282 57 V C -0.370 175.767 176.094 0.071 0.000 1.014 57 V CA -0.891 61.445 62.300 0.060 0.000 0.838 57 V CB 0.927 32.792 31.823 0.070 0.000 1.018 57 V HN 0.744 nan 8.190 nan 0.000 0.432 58 L N 4.038 125.302 121.223 0.069 0.000 2.468 58 L HA 0.588 4.925 4.340 -0.005 0.000 0.254 58 L C -0.786 176.173 176.870 0.149 0.000 1.171 58 L CA -0.167 54.725 54.840 0.087 0.000 0.809 58 L CB 1.206 43.296 42.059 0.051 0.000 1.155 58 L HN 0.658 nan 8.230 nan 0.000 0.473 59 Y N 1.424 121.735 120.300 0.018 0.000 2.421 59 Y HA 0.430 4.977 4.550 -0.004 0.000 0.339 59 Y C -1.480 174.432 175.900 0.021 0.000 0.996 59 Y CA -0.917 57.195 58.100 0.020 0.000 1.046 59 Y CB 1.447 39.922 38.460 0.025 0.000 1.226 59 Y HN 0.537 nan 8.280 nan 0.000 0.445 60 D N 3.255 123.284 120.400 -0.617 0.000 2.696 60 D HA 0.306 4.943 4.640 -0.005 0.000 0.251 60 D C 0.120 176.022 176.300 -0.663 0.000 1.188 60 D CA -0.260 53.485 54.000 -0.425 0.000 0.876 60 D CB 1.989 42.669 40.800 -0.200 0.000 1.334 60 D HN 0.907 nan 8.370 nan 0.000 0.540 61 G N 2.006 110.588 108.800 -0.363 0.000 3.141 61 G HA2 0.325 4.283 3.960 -0.005 0.000 0.218 61 G HA3 0.325 4.283 3.960 -0.005 0.000 0.218 61 G C 0.728 175.630 174.900 0.005 0.000 1.170 61 G CA 0.280 45.294 45.100 -0.143 0.000 0.769 61 G HN 0.670 nan 8.290 nan 0.000 0.546 62 A N 0.913 123.699 122.820 -0.057 0.000 2.600 62 A HA 0.147 4.464 4.320 -0.005 0.000 0.244 62 A C 0.214 177.817 177.584 0.033 0.000 1.016 62 A CA 0.209 52.240 52.037 -0.010 0.000 0.778 62 A CB 0.131 19.101 19.000 -0.051 0.000 0.920 62 A HN 0.219 nan 8.150 nan 0.000 0.513 63 D N 2.542 123.005 120.400 0.104 0.000 2.338 63 D HA 0.256 4.893 4.640 -0.005 0.000 0.255 63 D C 0.943 177.277 176.300 0.057 0.000 1.237 63 D CA -0.055 54.048 54.000 0.172 0.000 0.883 63 D CB 0.321 41.247 40.800 0.211 0.000 1.087 63 D HN 0.438 nan 8.370 nan 0.000 0.485 64 L N 2.777 124.000 121.223 -0.000 0.000 2.376 64 L HA -0.102 4.236 4.340 -0.005 0.000 0.219 64 L C 2.352 179.228 176.870 0.011 0.000 1.133 64 L CA 0.628 55.454 54.840 -0.025 0.000 0.816 64 L CB -0.415 41.604 42.059 -0.066 0.000 0.933 64 L HN 0.397 nan 8.230 nan 0.000 0.449 65 S N -0.702 115.024 115.700 0.044 0.000 2.493 65 S HA -0.123 4.344 4.470 -0.005 0.000 0.243 65 S C 0.779 175.404 174.600 0.041 0.000 0.991 65 S CA 0.663 58.897 58.200 0.057 0.000 0.957 65 S CB -0.260 62.991 63.200 0.085 0.000 0.756 65 S HN 0.210 nan 8.310 nan 0.000 0.521 66 K N 1.028 121.436 120.400 0.013 0.000 2.265 66 K HA 0.619 4.936 4.320 -0.005 0.000 0.267 66 K C 1.227 177.753 176.600 -0.123 0.000 0.994 66 K CA 0.098 56.367 56.287 -0.031 0.000 0.860 66 K CB 1.172 33.659 32.500 -0.022 0.000 1.099 66 K HN 0.070 nan 8.250 nan 0.000 0.448 67 G N 2.225 110.877 108.800 -0.248 0.000 2.442 67 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.219 67 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.219 67 G C 0.897 175.460 174.900 -0.562 0.000 1.141 67 G CA 0.658 45.289 45.100 -0.781 0.000 0.763 67 G HN 0.557 nan 8.290 nan 0.000 0.554 68 E N 0.558 120.584 120.200 -0.290 0.000 2.216 68 E HA 0.061 4.408 4.350 -0.005 0.000 0.192 68 E C 2.871 179.395 176.600 -0.127 0.000 0.988 68 E CA 0.750 57.041 56.400 -0.182 0.000 0.834 68 E CB -0.202 29.433 29.700 -0.110 0.000 0.772 68 E HN 0.382 nan 8.360 nan 0.000 0.479 69 A N 1.048 123.803 122.820 -0.107 0.000 1.898 69 A HA -0.124 4.193 4.320 -0.005 0.000 0.216 69 A C 2.564 180.102 177.584 -0.076 0.000 1.181 69 A CA 1.283 53.279 52.037 -0.068 0.000 0.620 69 A CB -0.627 18.350 19.000 -0.038 0.000 0.819 69 A HN 0.117 nan 8.150 nan 0.000 0.442 70 V N 0.346 120.201 119.914 -0.098 0.000 2.255 70 V HA -0.318 3.799 4.120 -0.005 0.000 0.247 70 V C 2.559 178.604 176.094 -0.080 0.000 1.051 70 V CA 2.365 64.618 62.300 -0.079 0.000 1.018 70 V CB -0.987 30.804 31.823 -0.053 0.000 0.641 70 V HN 0.551 nan 8.190 nan 0.000 0.445 71 R N 0.454 120.889 120.500 -0.109 0.000 2.152 71 R HA -0.057 4.280 4.340 -0.005 0.000 0.232 71 R C 2.406 178.672 176.300 -0.058 0.000 1.117 71 R CA 1.211 57.255 56.100 -0.093 0.000 0.981 71 R CB -0.697 29.533 30.300 -0.117 0.000 0.870 71 R HN 0.613 nan 8.270 nan 0.000 0.451 72 G N 1.358 110.125 108.800 -0.055 0.000 2.424 72 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.214 72 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.214 72 G C 1.377 176.263 174.900 -0.024 0.000 1.202 72 G CA 0.100 45.180 45.100 -0.033 0.000 0.793 72 G HN 0.161 nan 8.290 nan 0.000 0.534 73 L N 0.385 121.586 121.223 -0.038 0.000 2.030 73 L HA -0.228 4.110 4.340 -0.005 0.000 0.222 73 L C 2.952 179.810 176.870 -0.021 0.000 1.082 73 L CA 1.682 56.498 54.840 -0.041 0.000 0.785 73 L CB -0.312 41.711 42.059 -0.060 0.000 0.895 73 L HN 0.160 nan 8.230 nan 0.000 0.439 74 V N -0.176 119.729 119.914 -0.015 0.000 2.261 74 V HA -0.311 3.806 4.120 -0.005 0.000 0.246 74 V C 2.197 178.328 176.094 0.061 0.000 1.047 74 V CA 2.242 64.552 62.300 0.015 0.000 1.015 74 V CB -0.611 31.210 31.823 -0.005 0.000 0.642 74 V HN 0.514 nan 8.190 nan 0.000 0.446 75 D N -0.139 120.298 120.400 0.061 0.000 2.144 75 D HA -0.178 4.459 4.640 -0.005 0.000 0.199 75 D C 2.012 178.344 176.300 0.053 0.000 0.984 75 D CA 1.646 55.711 54.000 0.108 0.000 0.834 75 D CB -0.266 40.582 40.800 0.081 0.000 0.955 75 D HN 0.448 nan 8.370 nan 0.000 0.465 76 N N 1.051 119.765 118.700 0.022 0.000 2.142 76 N HA -0.123 4.614 4.740 -0.005 0.000 0.186 76 N C 1.719 177.232 175.510 0.004 0.000 1.023 76 N CA 1.683 54.738 53.050 0.007 0.000 0.852 76 N CB -0.159 38.327 38.487 -0.002 0.000 0.998 76 N HN 0.029 nan 8.380 nan 0.000 0.424 77 A N 0.046 122.870 122.820 0.006 0.000 1.948 77 A HA -0.122 4.195 4.320 -0.005 0.000 0.220 77 A C 2.407 179.994 177.584 0.005 0.000 1.177 77 A CA 1.800 53.840 52.037 0.006 0.000 0.636 77 A CB -0.983 18.021 19.000 0.008 0.000 0.815 77 A HN 0.198 nan 8.150 nan 0.000 0.449 78 V N -0.307 119.612 119.914 0.008 0.000 2.270 78 V HA -0.251 3.866 4.120 -0.005 0.000 0.245 78 V C 3.300 179.362 176.094 -0.054 0.000 1.043 78 V CA 2.643 64.917 62.300 -0.043 0.000 1.014 78 V CB -1.462 30.276 31.823 -0.142 0.000 0.645 78 V HN 0.736 nan 8.190 nan 0.000 0.447 79 R N -0.159 120.319 120.500 -0.038 0.000 2.091 79 R HA -0.227 4.110 4.340 -0.005 0.000 0.238 79 R C 1.983 178.271 176.300 -0.020 0.000 1.136 79 R CA 1.963 58.044 56.100 -0.031 0.000 0.959 79 R CB -1.163 29.128 30.300 -0.016 0.000 0.856 79 R HN 0.660 nan 8.270 nan 0.000 0.437 80 Q N -0.801 118.993 119.800 -0.010 0.000 2.378 80 Q HA 0.148 4.485 4.340 -0.005 0.000 0.205 80 Q C 1.638 177.636 176.000 -0.003 0.000 0.954 80 Q CA 1.021 56.823 55.803 -0.002 0.000 0.901 80 Q CB 0.585 29.326 28.738 0.005 0.000 0.981 80 Q HN 0.561 nan 8.270 nan 0.000 0.483 81 M N -2.415 117.180 119.600 -0.009 0.000 2.338 81 M HA 0.245 4.722 4.480 -0.005 0.000 0.276 81 M C 1.012 177.302 176.300 -0.017 0.000 1.057 81 M CA 0.908 56.203 55.300 -0.007 0.000 1.079 81 M CB 1.279 33.879 32.600 -0.001 0.000 1.547 81 M HN 0.278 nan 8.290 nan 0.000 0.549 82 G N 2.683 111.464 108.800 -0.031 0.000 2.254 82 G HA2 -0.234 3.724 3.960 -0.005 0.000 0.225 82 G HA3 -0.234 3.724 3.960 -0.005 0.000 0.225 82 G C 0.341 175.205 174.900 -0.060 0.000 1.003 82 G CA 0.345 45.419 45.100 -0.043 0.000 0.622 82 G HN 0.525 nan 8.290 nan 0.000 0.507 83 R N -1.163 119.310 120.500 -0.046 0.000 2.741 83 R HA 0.754 5.091 4.340 -0.005 0.000 0.276 83 R C -1.775 174.529 176.300 0.007 0.000 1.028 83 R CA -0.826 55.254 56.100 -0.035 0.000 0.865 83 R CB 0.990 31.283 30.300 -0.012 0.000 1.268 83 R HN 0.734 nan 8.270 nan 0.000 0.475 84 I N 1.002 121.602 120.570 0.050 0.000 2.478 84 I HA 0.323 4.490 4.170 -0.005 0.000 0.287 84 I C -0.613 175.572 176.117 0.114 0.000 1.042 84 I CA -0.508 60.840 61.300 0.081 0.000 1.067 84 I CB 2.087 40.150 38.000 0.105 0.000 1.233 84 I HN 0.727 nan 8.210 nan 0.000 0.431 85 D N 6.646 127.121 120.400 0.125 0.000 2.463 85 D HA 0.296 4.934 4.640 -0.005 0.000 0.237 85 D C 0.033 176.446 176.300 0.188 0.000 1.013 85 D CA 0.930 55.072 54.000 0.237 0.000 0.910 85 D CB 1.012 41.954 40.800 0.236 0.000 1.080 85 D HN 0.320 nan 8.370 nan 0.000 0.498 86 I N 1.884 122.520 120.570 0.110 0.000 2.447 86 I HA 0.197 4.365 4.170 -0.005 0.000 0.287 86 I C -1.169 174.966 176.117 0.031 0.000 1.023 86 I CA -0.848 60.488 61.300 0.059 0.000 1.083 86 I CB 2.715 40.753 38.000 0.063 0.000 1.245 86 I HN -0.188 nan 8.210 nan 0.000 0.434 87 L N 8.583 129.812 121.223 0.009 0.000 2.280 87 L HA 0.562 4.899 4.340 -0.005 0.000 0.287 87 L C -0.783 176.085 176.870 -0.002 0.000 1.023 87 L CA -0.363 54.479 54.840 0.003 0.000 0.819 87 L CB 1.500 43.559 42.059 0.000 0.000 1.212 87 L HN 0.316 nan 8.230 nan 0.000 0.420 88 V N 5.157 125.069 119.914 -0.003 0.000 2.347 88 V HA 0.373 4.490 4.120 -0.005 0.000 0.280 88 V C -0.082 176.006 176.094 -0.010 0.000 1.021 88 V CA -0.568 61.729 62.300 -0.004 0.000 0.847 88 V CB 1.085 32.907 31.823 -0.001 0.000 0.990 88 V HN 0.785 nan 8.190 nan 0.000 0.444 89 N N 3.932 122.626 118.700 -0.008 0.000 2.521 89 N HA 0.203 4.940 4.740 -0.005 0.000 0.236 89 N C 0.730 176.230 175.510 -0.017 0.000 1.067 89 N CA -0.267 52.773 53.050 -0.016 0.000 0.939 89 N CB 0.425 38.905 38.487 -0.011 0.000 1.201 89 N HN 0.735 nan 8.380 nan 0.000 0.511 90 N N 1.835 120.522 118.700 -0.020 0.000 2.382 90 N HA 0.125 4.863 4.740 -0.005 0.000 0.200 90 N C -0.029 175.476 175.510 -0.009 0.000 1.122 90 N CA -0.209 52.835 53.050 -0.009 0.000 0.870 90 N CB 0.421 38.907 38.487 -0.002 0.000 1.176 90 N HN 0.444 nan 8.380 nan 0.000 0.474 91 A N -0.022 122.777 122.820 -0.035 0.000 2.565 91 A HA 0.510 4.827 4.320 -0.005 0.000 0.237 91 A C 0.529 178.108 177.584 -0.009 0.000 1.053 91 A CA 0.745 52.755 52.037 -0.046 0.000 0.755 91 A CB -0.524 18.414 19.000 -0.104 0.000 0.980 91 A HN 0.439 nan 8.150 nan 0.000 0.506 92 G N 0.786 109.603 108.800 0.028 0.000 2.702 92 G HA2 0.586 4.544 3.960 -0.005 0.000 0.296 92 G HA3 0.586 4.544 3.960 -0.005 0.000 0.296 92 G C -0.892 174.088 174.900 0.133 0.000 1.463 92 G CA -0.147 45.008 45.100 0.092 0.000 0.890 92 G HN 1.492 nan 8.290 nan 0.000 0.534 93 I N -2.032 118.640 120.570 0.171 0.000 2.892 93 I HA 0.786 4.953 4.170 -0.005 0.000 0.306 93 I C -0.664 175.585 176.117 0.221 0.000 1.078 93 I CA -1.102 60.299 61.300 0.168 0.000 1.032 93 I CB 2.487 40.570 38.000 0.139 0.000 1.229 93 I HN 0.327 nan 8.210 nan 0.000 0.435 94 Q N 1.978 121.863 119.800 0.142 0.000 2.416 94 Q HA 0.534 4.871 4.340 -0.005 0.000 0.279 94 Q C -1.671 174.438 176.000 0.181 0.000 1.101 94 Q CA -0.846 55.014 55.803 0.095 0.000 0.830 94 Q CB 2.557 31.238 28.738 -0.096 0.000 1.402 94 Q HN 0.885 nan 8.270 nan 0.000 0.445 95 H N -0.886 118.244 119.070 0.099 0.000 3.137 95 H HA 0.342 4.896 4.556 -0.005 0.000 0.336 95 H C -1.612 173.774 175.328 0.097 0.000 1.055 95 H CA -0.057 56.013 56.048 0.037 0.000 1.349 95 H CB 1.294 31.020 29.762 -0.061 0.000 1.939 95 H HN 0.399 nan 8.280 nan 0.000 0.487 96 T N 3.889 118.146 114.554 -0.495 0.000 2.758 96 T HA 0.812 5.160 4.350 -0.005 0.000 0.285 96 T C -0.884 173.636 174.700 -0.301 0.000 0.981 96 T CA 0.123 62.100 62.100 -0.204 0.000 0.965 96 T CB 0.710 69.494 68.868 -0.140 0.000 0.927 96 T HN 0.762 nan 8.240 nan 0.000 0.448 97 A N 3.216 126.059 122.820 0.040 0.000 2.599 97 A HA 0.618 4.935 4.320 -0.005 0.000 0.294 97 A C -0.836 176.922 177.584 0.289 0.000 1.055 97 A CA -0.918 51.173 52.037 0.089 0.000 0.683 97 A CB 0.773 19.771 19.000 -0.003 0.000 1.278 97 A HN 0.760 nan 8.150 nan 0.000 0.412 98 L N 2.178 123.514 121.223 0.189 0.000 2.529 98 L HA -0.026 4.312 4.340 -0.005 0.000 0.287 98 L C 1.597 178.624 176.870 0.262 0.000 1.241 98 L CA 0.183 55.133 54.840 0.184 0.000 0.857 98 L CB 0.119 42.244 42.059 0.110 0.000 1.113 98 L HN 0.815 nan 8.230 nan 0.000 0.504 99 I N 1.316 121.995 120.570 0.182 0.000 2.208 99 I HA -0.280 3.887 4.170 -0.005 0.000 0.245 99 I C 2.402 178.599 176.117 0.134 0.000 1.097 99 I CA 1.453 62.835 61.300 0.137 0.000 1.363 99 I CB -0.235 37.777 38.000 0.019 0.000 1.051 99 I HN 0.809 nan 8.210 nan 0.000 0.413 100 E N 0.094 120.348 120.200 0.091 0.000 2.418 100 E HA -0.198 4.149 4.350 -0.005 0.000 0.197 100 E C 0.518 177.172 176.600 0.090 0.000 1.026 100 E CA 1.053 57.491 56.400 0.062 0.000 0.862 100 E CB -0.297 29.425 29.700 0.036 0.000 0.799 100 E HN 0.496 nan 8.360 nan 0.000 0.518 101 D N -0.080 120.401 120.400 0.136 0.000 2.369 101 D HA 0.104 4.741 4.640 -0.005 0.000 0.211 101 D C -0.722 175.674 176.300 0.160 0.000 1.077 101 D CA -0.155 53.916 54.000 0.119 0.000 0.842 101 D CB -0.223 40.634 40.800 0.096 0.000 0.947 101 D HN 0.060 nan 8.370 nan 0.000 0.509 102 F N 2.332 122.333 119.950 0.085 0.000 2.421 102 F HA 0.285 4.809 4.527 -0.004 0.000 0.358 102 F C -1.960 173.890 175.800 0.083 0.000 1.115 102 F CA -2.308 55.773 58.000 0.136 0.000 1.160 102 F CB 0.896 40.003 39.000 0.177 0.000 1.123 102 F HN -0.262 nan 8.300 nan 0.000 0.508 103 P HA 0.082 nan 4.420 nan 0.000 0.267 103 P C 0.651 178.071 177.300 0.200 0.000 1.205 103 P CA 0.141 63.266 63.100 0.041 0.000 0.765 103 P CB 0.807 32.431 31.700 -0.125 0.000 0.828 104 T N 1.392 116.044 114.554 0.163 0.000 2.737 104 T HA -0.170 4.177 4.350 -0.005 0.000 0.269 104 T C 1.465 176.305 174.700 0.233 0.000 1.040 104 T CA 1.442 63.661 62.100 0.198 0.000 1.142 104 T CB -0.267 68.657 68.868 0.094 0.000 0.861 104 T HN 0.559 nan 8.240 nan 0.000 0.456 105 E N 1.477 121.754 120.200 0.130 0.000 2.072 105 E HA -0.093 4.255 4.350 -0.005 0.000 0.191 105 E C 2.115 178.779 176.600 0.108 0.000 0.985 105 E CA 0.842 57.301 56.400 0.099 0.000 0.801 105 E CB -0.344 29.380 29.700 0.039 0.000 0.750 105 E HN 0.281 nan 8.360 nan 0.000 0.452 106 K N 0.981 121.417 120.400 0.061 0.000 2.002 106 K HA -0.126 4.191 4.320 -0.005 0.000 0.209 106 K C 1.775 178.568 176.600 0.321 0.000 1.048 106 K CA 1.008 57.319 56.287 0.041 0.000 0.930 106 K CB -0.995 31.271 32.500 -0.390 0.000 0.714 106 K HN 0.371 nan 8.250 nan 0.000 0.438 107 W N 2.981 124.515 121.300 0.391 0.000 2.290 107 W HA -0.305 4.352 4.660 -0.005 0.000 0.328 107 W C 1.093 177.690 176.519 0.129 0.000 1.272 107 W CA 2.194 59.696 57.345 0.261 0.000 1.262 107 W CB -0.348 29.202 29.460 0.149 0.000 1.151 107 W HN 0.181 nan 8.180 nan 0.000 0.473 108 D N 0.093 120.669 120.400 0.293 0.000 2.178 108 D HA -0.107 4.530 4.640 -0.005 0.000 0.202 108 D C 2.255 178.574 176.300 0.032 0.000 0.974 108 D CA 1.638 55.720 54.000 0.136 0.000 0.841 108 D CB -0.610 40.296 40.800 0.177 0.000 0.953 108 D HN 0.229 nan 8.370 nan 0.000 0.478 109 A N 1.006 123.864 122.820 0.062 0.000 1.897 109 A HA -0.076 4.241 4.320 -0.005 0.000 0.215 109 A C 2.352 179.948 177.584 0.021 0.000 1.181 109 A CA 0.549 52.615 52.037 0.049 0.000 0.620 109 A CB -0.575 18.464 19.000 0.066 0.000 0.821 109 A HN 0.121 nan 8.150 nan 0.000 0.443 110 I N -0.818 119.760 120.570 0.012 0.000 2.163 110 I HA -0.257 3.910 4.170 -0.005 0.000 0.243 110 I C 2.307 178.342 176.117 -0.136 0.000 1.085 110 I CA 1.092 62.383 61.300 -0.015 0.000 1.347 110 I CB -0.318 37.705 38.000 0.039 0.000 1.044 110 I HN 0.231 nan 8.210 nan 0.000 0.408 111 L N 0.592 121.655 121.223 -0.267 0.000 2.093 111 L HA -0.133 4.205 4.340 -0.005 0.000 0.208 111 L C 2.616 179.402 176.870 -0.140 0.000 1.085 111 L CA 1.930 56.599 54.840 -0.284 0.000 0.755 111 L CB -0.845 40.976 42.059 -0.396 0.000 0.904 111 L HN 0.190 nan 8.230 nan 0.000 0.435 112 A N -1.221 121.556 122.820 -0.071 0.000 1.898 112 A HA -0.148 4.169 4.320 -0.005 0.000 0.216 112 A C 2.170 179.754 177.584 -0.001 0.000 1.181 112 A CA 1.661 53.694 52.037 -0.007 0.000 0.620 112 A CB -0.652 18.367 19.000 0.033 0.000 0.819 112 A HN 0.303 nan 8.150 nan 0.000 0.442 113 L N 0.173 121.392 121.223 -0.007 0.000 2.022 113 L HA -0.007 4.331 4.340 -0.005 0.000 0.204 113 L C 1.719 178.568 176.870 -0.035 0.000 1.076 113 L CA 2.181 57.019 54.840 -0.003 0.000 0.749 113 L CB -0.925 41.145 42.059 0.019 0.000 0.903 113 L HN 0.313 nan 8.230 nan 0.000 0.439 114 N N -0.774 117.897 118.700 -0.049 0.000 2.289 114 N HA -0.150 4.588 4.740 -0.005 0.000 0.184 114 N C 1.424 176.857 175.510 -0.129 0.000 1.016 114 N CA 1.652 54.650 53.050 -0.087 0.000 0.872 114 N CB -0.080 38.341 38.487 -0.111 0.000 0.973 114 N HN 0.376 nan 8.380 nan 0.000 0.433 115 L N -1.343 119.796 121.223 -0.140 0.000 2.666 115 L HA 0.316 4.653 4.340 -0.005 0.000 0.184 115 L C 1.708 178.459 176.870 -0.198 0.000 1.092 115 L CA 0.843 55.578 54.840 -0.175 0.000 0.857 115 L CB -0.652 41.293 42.059 -0.190 0.000 1.281 115 L HN -0.169 nan 8.230 nan 0.000 0.489 116 S N 0.468 116.080 115.700 -0.147 0.000 2.402 116 S HA -0.034 4.433 4.470 -0.005 0.000 0.229 116 S C 2.006 176.544 174.600 -0.103 0.000 1.021 116 S CA 1.041 59.154 58.200 -0.144 0.000 0.974 116 S CB -0.445 62.732 63.200 -0.038 0.000 0.800 116 S HN 0.602 nan 8.310 nan 0.000 0.484 117 A N 1.101 123.911 122.820 -0.017 0.000 1.972 117 A HA -0.057 4.260 4.320 -0.005 0.000 0.219 117 A C 2.270 179.815 177.584 -0.065 0.000 1.169 117 A CA 1.401 53.452 52.037 0.023 0.000 0.635 117 A CB -0.779 18.220 19.000 -0.001 0.000 0.810 117 A HN 0.360 nan 8.150 nan 0.000 0.446 118 V N -0.964 118.868 119.914 -0.137 0.000 2.358 118 V HA -0.234 3.884 4.120 -0.005 0.000 0.246 118 V C 2.288 178.204 176.094 -0.297 0.000 1.047 118 V CA 2.051 64.252 62.300 -0.164 0.000 1.035 118 V CB -1.024 30.710 31.823 -0.149 0.000 0.658 118 V HN 0.694 nan 8.190 nan 0.000 0.452 119 F N 0.867 120.366 119.950 -0.751 0.000 2.134 119 F HA -0.204 4.320 4.527 -0.005 0.000 0.299 119 F C 2.477 178.063 175.800 -0.357 0.000 1.097 119 F CA 1.960 59.415 58.000 -0.907 0.000 1.264 119 F CB -0.641 37.791 39.000 -0.947 0.000 1.001 119 F HN 0.244 nan 8.300 nan 0.000 0.479 120 H N 0.082 118.839 119.070 -0.521 0.000 2.299 120 H HA 0.006 4.560 4.556 -0.004 0.000 0.302 120 H C 2.589 177.702 175.328 -0.358 0.000 1.078 120 H CA 1.298 57.005 56.048 -0.569 0.000 1.323 120 H CB -1.211 28.379 29.762 -0.287 0.000 1.381 120 H HN 0.429 nan 8.280 nan 0.000 0.498 121 G N 0.104 108.849 108.800 -0.093 0.000 2.476 121 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.218 121 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.218 121 G C 1.816 176.676 174.900 -0.067 0.000 1.164 121 G CA 1.752 46.811 45.100 -0.068 0.000 0.768 121 G HN 0.382 nan 8.290 nan 0.000 0.560 122 T N 1.596 116.132 114.554 -0.029 0.000 2.788 122 T HA 0.054 4.401 4.350 -0.005 0.000 0.268 122 T C 2.794 177.480 174.700 -0.025 0.000 1.044 122 T CA 1.465 63.592 62.100 0.046 0.000 1.139 122 T CB -0.349 68.698 68.868 0.299 0.000 0.867 122 T HN 0.391 nan 8.240 nan 0.000 0.454 123 A N 1.376 124.119 122.820 -0.129 0.000 1.933 123 A HA 0.182 4.499 4.320 -0.005 0.000 0.218 123 A C 2.608 180.098 177.584 -0.157 0.000 1.175 123 A CA 1.770 53.709 52.037 -0.163 0.000 0.628 123 A CB -1.000 17.775 19.000 -0.375 0.000 0.814 123 A HN 0.508 nan 8.150 nan 0.000 0.444 124 A N -0.185 122.534 122.820 -0.168 0.000 1.872 124 A HA 0.247 4.564 4.320 -0.005 0.000 0.214 124 A C 2.517 179.955 177.584 -0.243 0.000 1.187 124 A CA 1.868 53.798 52.037 -0.178 0.000 0.614 124 A CB -1.073 17.852 19.000 -0.125 0.000 0.826 124 A HN 1.039 nan 8.150 nan 0.000 0.442 125 A N -0.246 122.486 122.820 -0.147 0.000 1.933 125 A HA -0.053 4.265 4.320 -0.005 0.000 0.218 125 A C 2.165 179.670 177.584 -0.132 0.000 1.175 125 A CA 1.478 53.450 52.037 -0.109 0.000 0.628 125 A CB -0.620 18.359 19.000 -0.034 0.000 0.814 125 A HN 0.474 nan 8.150 nan 0.000 0.444 126 L N -0.667 120.484 121.223 -0.120 0.000 2.046 126 L HA -0.131 4.207 4.340 -0.005 0.000 0.208 126 L C -0.456 176.363 176.870 -0.084 0.000 1.077 126 L CA 1.538 56.328 54.840 -0.084 0.000 0.747 126 L CB -1.353 40.670 42.059 -0.060 0.000 0.896 126 L HN 0.261 nan 8.230 nan 0.000 0.432 127 P HA -0.143 nan 4.420 nan 0.000 0.217 127 P C 1.131 178.445 177.300 0.023 0.000 1.150 127 P CA 1.458 64.510 63.100 -0.080 0.000 0.832 127 P CB -0.068 31.562 31.700 -0.117 0.000 0.787 128 H N -1.494 117.576 119.070 0.000 0.000 2.293 128 H HA -0.040 4.513 4.556 -0.004 0.000 0.300 128 H C 2.080 177.418 175.328 0.015 0.000 1.082 128 H CA 1.087 57.140 56.048 0.008 0.000 1.308 128 H CB -0.540 29.227 29.762 0.008 0.000 1.375 128 H HN 0.024 nan 8.280 nan 0.000 0.495 129 M N 0.895 120.568 119.600 0.120 0.000 2.082 129 M HA -0.209 4.269 4.480 -0.005 0.000 0.258 129 M C 2.082 178.406 176.300 0.041 0.000 1.069 129 M CA 1.679 57.016 55.300 0.063 0.000 1.102 129 M CB -0.130 32.470 32.600 -0.000 0.000 1.336 129 M HN 0.201 nan 8.290 nan 0.000 0.404 130 K N -0.126 120.287 120.400 0.021 0.000 2.148 130 K HA -0.130 4.187 4.320 -0.005 0.000 0.204 130 K C 1.971 178.590 176.600 0.031 0.000 1.050 130 K CA 1.096 57.390 56.287 0.012 0.000 0.942 130 K CB -0.089 32.410 32.500 -0.002 0.000 0.724 130 K HN 0.326 nan 8.250 nan 0.000 0.446 131 K N 1.131 121.563 120.400 0.052 0.000 2.044 131 K HA -0.089 4.229 4.320 -0.005 0.000 0.204 131 K C 2.144 178.778 176.600 0.056 0.000 1.049 131 K CA 1.030 57.349 56.287 0.053 0.000 0.945 131 K CB 0.085 32.623 32.500 0.063 0.000 0.724 131 K HN 0.099 nan 8.250 nan 0.000 0.440 132 Q N -0.476 119.370 119.800 0.076 0.000 2.197 132 Q HA -0.141 4.197 4.340 -0.005 0.000 0.207 132 Q C 1.007 177.068 176.000 0.103 0.000 0.984 132 Q CA 1.294 57.151 55.803 0.090 0.000 0.869 132 Q CB -0.112 28.705 28.738 0.132 0.000 0.906 132 Q HN 0.585 nan 8.270 nan 0.000 0.426 133 G N 0.267 109.121 108.800 0.089 0.000 2.179 133 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.257 133 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.257 133 G C -0.409 174.582 174.900 0.152 0.000 1.010 133 G CA 0.440 45.590 45.100 0.084 0.000 0.736 133 G HN 0.323 nan 8.290 nan 0.000 0.513 134 F N -0.522 119.423 119.950 -0.008 0.000 2.622 134 F HA 0.593 5.118 4.527 -0.004 0.000 0.318 134 F C -0.061 175.732 175.800 -0.012 0.000 1.135 134 F CA 0.287 58.278 58.000 -0.014 0.000 1.015 134 F CB 1.565 40.556 39.000 -0.015 0.000 1.275 134 F HN 0.657 nan 8.300 nan 0.000 0.457 135 G N 4.484 112.740 108.800 -0.906 0.000 2.667 135 G HA2 0.583 4.540 3.960 -0.005 0.000 0.294 135 G HA3 0.583 4.540 3.960 -0.005 0.000 0.294 135 G C -2.303 172.228 174.900 -0.616 0.000 1.467 135 G CA -1.038 43.731 45.100 -0.552 0.000 0.852 135 G HN 0.480 nan 8.290 nan 0.000 0.521 136 R N 1.044 121.351 120.500 -0.321 0.000 2.468 136 R HA 0.380 4.717 4.340 -0.005 0.000 0.302 136 R C -0.890 175.346 176.300 -0.107 0.000 1.041 136 R CA -0.689 55.283 56.100 -0.215 0.000 0.899 136 R CB 1.306 31.524 30.300 -0.136 0.000 1.167 136 R HN 0.493 nan 8.270 nan 0.000 0.483 137 I N 4.483 124.992 120.570 -0.101 0.000 2.315 137 I HA 0.383 4.550 4.170 -0.005 0.000 0.291 137 I C 0.313 176.404 176.117 -0.044 0.000 1.006 137 I CA -0.111 61.157 61.300 -0.053 0.000 1.265 137 I CB 0.953 38.933 38.000 -0.034 0.000 1.387 137 I HN 0.341 nan 8.210 nan 0.000 0.475 138 I N 6.499 127.054 120.570 -0.025 0.000 2.410 138 I HA 0.331 4.498 4.170 -0.005 0.000 0.286 138 I C -0.660 175.453 176.117 -0.006 0.000 1.009 138 I CA -0.463 60.826 61.300 -0.019 0.000 1.111 138 I CB 1.180 39.171 38.000 -0.014 0.000 1.262 138 I HN 0.573 nan 8.210 nan 0.000 0.443 139 N N 6.795 125.493 118.700 -0.004 0.000 2.400 139 N HA 0.450 5.188 4.740 -0.005 0.000 0.288 139 N C -0.812 174.689 175.510 -0.015 0.000 1.024 139 N CA -0.765 52.285 53.050 -0.000 0.000 0.894 139 N CB 1.831 40.330 38.487 0.020 0.000 1.173 139 N HN 0.365 nan 8.380 nan 0.000 0.487 140 I N 2.539 123.100 120.570 -0.015 0.000 2.269 140 I HA 0.226 4.393 4.170 -0.005 0.000 0.293 140 I C 0.953 177.049 176.117 -0.035 0.000 1.106 140 I CA -0.101 61.189 61.300 -0.016 0.000 1.248 140 I CB -0.554 37.449 38.000 0.005 0.000 1.444 140 I HN 0.632 nan 8.210 nan 0.000 0.497 141 A N 5.073 127.855 122.820 -0.064 0.000 3.988 141 A HA 0.708 5.026 4.320 -0.005 0.000 0.172 141 A C 0.627 178.147 177.584 -0.108 0.000 1.739 141 A CA 0.224 52.195 52.037 -0.110 0.000 1.323 141 A CB 0.362 19.283 19.000 -0.132 0.000 1.178 141 A HN 0.600 nan 8.150 nan 0.000 0.402 142 S N -5.193 110.412 115.700 -0.160 0.000 2.627 142 S HA 0.453 4.920 4.470 -0.005 0.000 0.268 142 S C 0.467 174.848 174.600 -0.364 0.000 1.130 142 S CA 0.572 58.660 58.200 -0.187 0.000 0.819 142 S CB 0.463 63.647 63.200 -0.026 0.000 1.100 142 S HN 1.746 nan 8.310 nan 0.000 0.465 143 A N 0.913 123.335 122.820 -0.663 0.000 2.024 143 A HA -0.057 4.261 4.320 -0.005 0.000 0.220 143 A C 1.314 178.482 177.584 -0.693 0.000 1.164 143 A CA 2.101 53.559 52.037 -0.965 0.000 0.643 143 A CB -1.237 16.535 19.000 -2.047 0.000 0.806 143 A HN 0.894 nan 8.150 nan 0.000 0.451 144 H N -1.252 117.605 119.070 -0.354 0.000 2.556 144 H HA 0.136 4.689 4.556 -0.005 0.000 0.268 144 H C 1.975 177.256 175.328 -0.078 0.000 0.996 144 H CA 0.202 56.205 56.048 -0.076 0.000 1.157 144 H CB 0.146 30.011 29.762 0.171 0.000 1.355 144 H HN 0.515 nan 8.280 nan 0.000 0.597 145 G N -0.537 108.140 108.800 -0.204 0.000 2.880 145 G HA2 0.017 3.974 3.960 -0.005 0.000 0.209 145 G HA3 0.017 3.974 3.960 -0.005 0.000 0.209 145 G C 1.066 175.413 174.900 -0.922 0.000 1.157 145 G CA 0.137 44.984 45.100 -0.421 0.000 0.779 145 G HN 0.298 nan 8.290 nan 0.000 0.539 146 L N -0.616 120.244 121.223 -0.606 0.000 2.730 146 L HA 0.310 4.647 4.340 -0.005 0.000 0.236 146 L C 0.613 177.417 176.870 -0.109 0.000 1.061 146 L CA 0.033 54.625 54.840 -0.415 0.000 0.898 146 L CB 0.670 42.575 42.059 -0.258 0.000 1.270 146 L HN 0.112 nan 8.230 nan 0.000 0.500 147 V N -3.334 116.594 119.914 0.024 0.000 3.156 147 V HA 0.966 5.083 4.120 -0.005 0.000 0.310 147 V C -0.899 175.417 176.094 0.369 0.000 1.234 147 V CA -0.634 61.786 62.300 0.200 0.000 1.065 147 V CB 1.648 33.562 31.823 0.152 0.000 1.088 147 V HN -0.045 nan 8.190 nan 0.000 0.451 148 A N 0.366 123.394 122.820 0.347 0.000 2.430 148 A HA 0.977 5.294 4.320 -0.005 0.000 0.300 148 A C -0.305 177.521 177.584 0.403 0.000 1.124 148 A CA -0.534 51.722 52.037 0.366 0.000 0.766 148 A CB 1.791 20.894 19.000 0.171 0.000 1.328 148 A HN 1.264 nan 8.150 nan 0.000 0.424 149 S N -0.131 115.754 115.700 0.309 0.000 2.568 149 S HA 0.715 5.182 4.470 -0.005 0.000 0.293 149 S C 0.100 174.776 174.600 0.127 0.000 1.089 149 S CA -0.125 58.225 58.200 0.252 0.000 0.945 149 S CB 1.715 65.138 63.200 0.371 0.000 1.077 149 S HN 1.605 nan 8.310 nan 0.000 0.485 150 A N 1.877 124.769 122.820 0.119 0.000 2.561 150 A HA 0.402 4.720 4.320 -0.005 0.000 0.234 150 A C 0.721 178.365 177.584 0.099 0.000 1.055 150 A CA 0.169 52.263 52.037 0.095 0.000 0.756 150 A CB -0.676 18.374 19.000 0.083 0.000 0.986 150 A HN 1.014 nan 8.150 nan 0.000 0.505 151 N N -0.724 118.042 118.700 0.110 0.000 2.948 151 N HA -0.139 4.598 4.740 -0.005 0.000 0.239 151 N C -0.162 175.468 175.510 0.201 0.000 0.954 151 N CA 1.934 55.077 53.050 0.154 0.000 0.941 151 N CB -1.061 37.496 38.487 0.116 0.000 1.101 151 N HN 0.805 nan 8.380 nan 0.000 0.579 152 K N -0.463 120.019 120.400 0.136 0.000 2.896 152 K HA 0.275 4.592 4.320 -0.005 0.000 0.210 152 K C 1.082 177.740 176.600 0.098 0.000 1.116 152 K CA 0.488 56.855 56.287 0.133 0.000 1.050 152 K CB 0.601 33.087 32.500 -0.023 0.000 0.812 152 K HN 0.290 nan 8.250 nan 0.000 0.462 153 S N 0.550 116.270 115.700 0.033 0.000 2.359 153 S HA -0.246 4.221 4.470 -0.005 0.000 0.224 153 S C 2.236 176.811 174.600 -0.041 0.000 1.035 153 S CA 1.254 59.449 58.200 -0.009 0.000 1.018 153 S CB -0.229 62.958 63.200 -0.022 0.000 0.876 153 S HN 0.372 nan 8.310 nan 0.000 0.448 154 A N 0.331 122.998 122.820 -0.255 0.000 1.930 154 A HA 0.054 4.371 4.320 -0.005 0.000 0.217 154 A C 2.052 179.485 177.584 -0.252 0.000 1.175 154 A CA 1.298 53.029 52.037 -0.510 0.000 0.627 154 A CB -1.036 17.686 19.000 -0.462 0.000 0.815 154 A HN 0.655 nan 8.150 nan 0.000 0.443 155 Y N 0.357 120.584 120.300 -0.122 0.000 2.153 155 Y HA -0.141 4.406 4.550 -0.004 0.000 0.289 155 Y C 2.381 178.256 175.900 -0.041 0.000 1.127 155 Y CA 1.921 59.988 58.100 -0.054 0.000 1.131 155 Y CB -0.196 38.278 38.460 0.023 0.000 0.995 155 Y HN 0.063 nan 8.280 nan 0.000 0.505 156 V N 0.729 120.704 119.914 0.101 0.000 2.282 156 V HA -0.408 3.709 4.120 -0.005 0.000 0.249 156 V C 2.649 178.751 176.094 0.015 0.000 1.057 156 V CA 2.028 64.380 62.300 0.087 0.000 1.032 156 V CB -1.669 30.197 31.823 0.073 0.000 0.645 156 V HN 0.591 nan 8.190 nan 0.000 0.447 157 A N -0.168 122.600 122.820 -0.086 0.000 1.902 157 A HA -0.126 4.191 4.320 -0.005 0.000 0.217 157 A C 2.428 179.934 177.584 -0.130 0.000 1.181 157 A CA 2.249 54.221 52.037 -0.108 0.000 0.623 157 A CB -0.824 18.117 19.000 -0.098 0.000 0.818 157 A HN 0.601 nan 8.150 nan 0.000 0.443 158 A N -0.490 122.189 122.820 -0.235 0.000 1.877 158 A HA -0.131 4.186 4.320 -0.005 0.000 0.216 158 A C 2.107 179.579 177.584 -0.188 0.000 1.186 158 A CA 1.819 53.712 52.037 -0.239 0.000 0.620 158 A CB -0.334 18.493 19.000 -0.288 0.000 0.822 158 A HN 0.334 nan 8.150 nan 0.000 0.443 159 K N -0.584 119.675 120.400 -0.235 0.000 2.057 159 K HA -0.113 4.204 4.320 -0.005 0.000 0.206 159 K C 1.823 178.366 176.600 -0.094 0.000 1.050 159 K CA 1.734 57.885 56.287 -0.227 0.000 0.935 159 K CB -0.761 31.527 32.500 -0.353 0.000 0.715 159 K HN 0.687 nan 8.250 nan 0.000 0.439 160 H N -0.100 118.897 119.070 -0.122 0.000 2.352 160 H HA -0.093 4.460 4.556 -0.005 0.000 0.299 160 H C 2.083 177.378 175.328 -0.056 0.000 1.097 160 H CA 1.902 57.907 56.048 -0.070 0.000 1.311 160 H CB -0.577 29.160 29.762 -0.043 0.000 1.377 160 H HN 0.391 nan 8.280 nan 0.000 0.504 161 G N -0.204 108.627 108.800 0.052 0.000 2.440 161 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.218 161 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.218 161 G C 1.876 176.795 174.900 0.033 0.000 1.154 161 G CA 1.195 46.306 45.100 0.018 0.000 0.767 161 G HN 0.313 nan 8.290 nan 0.000 0.552 162 V N 0.484 120.391 119.914 -0.012 0.000 2.295 162 V HA -0.188 3.929 4.120 -0.005 0.000 0.246 162 V C 3.047 179.172 176.094 0.052 0.000 1.049 162 V CA 1.556 63.871 62.300 0.026 0.000 1.024 162 V CB -0.442 31.352 31.823 -0.049 0.000 0.648 162 V HN 0.257 nan 8.190 nan 0.000 0.447 163 V N 0.916 120.817 119.914 -0.022 0.000 2.252 163 V HA -0.266 3.851 4.120 -0.005 0.000 0.249 163 V C 2.639 178.725 176.094 -0.014 0.000 1.056 163 V CA 2.442 64.713 62.300 -0.048 0.000 1.022 163 V CB -1.530 30.219 31.823 -0.123 0.000 0.641 163 V HN 0.621 nan 8.190 nan 0.000 0.445 164 G N -1.246 107.562 108.800 0.014 0.000 2.421 164 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.216 164 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.216 164 G C 1.569 176.493 174.900 0.039 0.000 1.171 164 G CA 1.005 46.119 45.100 0.023 0.000 0.775 164 G HN 0.468 nan 8.290 nan 0.000 0.543 165 F N 2.218 122.140 119.950 -0.046 0.000 2.126 165 F HA -0.110 4.415 4.527 -0.003 0.000 0.299 165 F C 2.895 178.675 175.800 -0.035 0.000 1.096 165 F CA 2.065 60.043 58.000 -0.038 0.000 1.255 165 F CB -0.503 38.478 39.000 -0.031 0.000 0.997 165 F HN 0.119 nan 8.300 nan 0.000 0.479 166 T N 0.556 115.109 114.554 -0.002 0.000 2.684 166 T HA -0.242 4.105 4.350 -0.005 0.000 0.267 166 T C 1.916 176.522 174.700 -0.157 0.000 1.036 166 T CA 1.946 63.995 62.100 -0.085 0.000 1.148 166 T CB -0.286 68.565 68.868 -0.027 0.000 0.863 166 T HN 0.273 nan 8.240 nan 0.000 0.436 167 K N 0.513 120.839 120.400 -0.123 0.000 2.032 167 K HA -0.063 4.254 4.320 -0.005 0.000 0.209 167 K C 2.356 178.858 176.600 -0.162 0.000 1.048 167 K CA 1.120 57.336 56.287 -0.119 0.000 0.927 167 K CB -0.522 31.929 32.500 -0.081 0.000 0.712 167 K HN 0.159 nan 8.250 nan 0.000 0.441 168 V N 1.410 121.192 119.914 -0.220 0.000 2.343 168 V HA -0.243 3.874 4.120 -0.005 0.000 0.247 168 V C 2.163 178.075 176.094 -0.304 0.000 1.051 168 V CA 2.129 64.280 62.300 -0.248 0.000 1.036 168 V CB -0.729 30.929 31.823 -0.274 0.000 0.654 168 V HN 0.410 nan 8.190 nan 0.000 0.451 169 T N 0.591 114.877 114.554 -0.447 0.000 2.684 169 T HA -0.201 4.146 4.350 -0.005 0.000 0.267 169 T C 2.093 176.663 174.700 -0.216 0.000 1.036 169 T CA 1.707 63.582 62.100 -0.375 0.000 1.148 169 T CB -0.485 68.152 68.868 -0.384 0.000 0.863 169 T HN 0.580 nan 8.240 nan 0.000 0.436 170 A N 1.236 123.945 122.820 -0.185 0.000 1.908 170 A HA -0.011 4.306 4.320 -0.005 0.000 0.218 170 A C 2.318 179.832 177.584 -0.116 0.000 1.181 170 A CA 1.278 53.235 52.037 -0.133 0.000 0.627 170 A CB -0.854 18.078 19.000 -0.113 0.000 0.818 170 A HN 0.488 nan 8.150 nan 0.000 0.445 171 L N -1.084 120.069 121.223 -0.118 0.000 2.156 171 L HA -0.135 4.203 4.340 -0.005 0.000 0.208 171 L C 2.435 179.254 176.870 -0.086 0.000 1.095 171 L CA 1.299 56.083 54.840 -0.093 0.000 0.770 171 L CB -0.452 41.555 42.059 -0.087 0.000 0.914 171 L HN 0.472 nan 8.230 nan 0.000 0.439 172 E N -0.611 119.527 120.200 -0.103 0.000 2.285 172 E HA -0.111 4.237 4.350 -0.005 0.000 0.194 172 E C 1.527 178.081 176.600 -0.076 0.000 0.997 172 E CA 1.383 57.732 56.400 -0.085 0.000 0.845 172 E CB 0.195 29.837 29.700 -0.095 0.000 0.782 172 E HN 0.494 nan 8.360 nan 0.000 0.491 173 T N -2.018 112.483 114.554 -0.088 0.000 3.092 173 T HA 0.420 4.767 4.350 -0.005 0.000 0.258 173 T C 0.548 175.203 174.700 -0.075 0.000 1.031 173 T CA -0.271 61.780 62.100 -0.081 0.000 0.925 173 T CB 0.492 69.301 68.868 -0.098 0.000 1.036 173 T HN 0.036 nan 8.240 nan 0.000 0.544 174 A N 0.770 123.548 122.820 -0.069 0.000 2.524 174 A HA 0.558 4.875 4.320 -0.005 0.000 0.250 174 A C 1.709 179.263 177.584 -0.050 0.000 1.078 174 A CA 0.275 52.275 52.037 -0.062 0.000 0.761 174 A CB -1.030 17.937 19.000 -0.055 0.000 1.012 174 A HN 1.424 nan 8.150 nan 0.000 0.500 175 G N 1.593 110.363 108.800 -0.049 0.000 2.176 175 G HA2 -0.281 3.677 3.960 -0.005 0.000 0.253 175 G HA3 -0.281 3.677 3.960 -0.005 0.000 0.253 175 G C 0.576 175.456 174.900 -0.032 0.000 0.979 175 G CA 0.685 45.764 45.100 -0.036 0.000 0.641 175 G HN 0.818 nan 8.290 nan 0.000 0.530 176 Q N -0.177 119.597 119.800 -0.043 0.000 2.280 176 Q HA 0.414 4.751 4.340 -0.005 0.000 0.202 176 Q C 1.818 177.793 176.000 -0.041 0.000 0.903 176 Q CA 0.450 56.232 55.803 -0.035 0.000 0.948 176 Q CB 0.398 29.113 28.738 -0.039 0.000 1.058 176 Q HN 1.477 nan 8.270 nan 0.000 0.493 177 G N 1.326 110.093 108.800 -0.054 0.000 2.148 177 G HA2 -0.276 3.682 3.960 -0.005 0.000 0.254 177 G HA3 -0.276 3.682 3.960 -0.005 0.000 0.254 177 G C -0.033 174.742 174.900 -0.209 0.000 0.981 177 G CA 0.089 45.148 45.100 -0.069 0.000 0.670 177 G HN 0.312 nan 8.290 nan 0.000 0.528 178 I N 1.085 121.538 120.570 -0.195 0.000 2.474 178 I HA 0.659 4.826 4.170 -0.005 0.000 0.294 178 I C 0.532 176.524 176.117 -0.209 0.000 1.005 178 I CA -0.207 60.938 61.300 -0.258 0.000 1.113 178 I CB 2.336 40.229 38.000 -0.178 0.000 1.289 178 I HN 0.264 nan 8.210 nan 0.000 0.436 179 T N 2.312 116.727 114.554 -0.232 0.000 2.908 179 T HA 0.931 5.279 4.350 -0.005 0.000 0.290 179 T C -0.780 173.829 174.700 -0.151 0.000 1.034 179 T CA -0.859 61.138 62.100 -0.172 0.000 1.010 179 T CB 1.967 70.734 68.868 -0.168 0.000 1.068 179 T HN 0.750 nan 8.240 nan 0.000 0.481 180 A N 2.567 125.314 122.820 -0.122 0.000 2.374 180 A HA 0.823 5.141 4.320 -0.005 0.000 0.305 180 A C -0.764 176.770 177.584 -0.082 0.000 1.053 180 A CA -0.887 51.090 52.037 -0.099 0.000 0.726 180 A CB 1.088 20.025 19.000 -0.105 0.000 1.229 180 A HN 0.851 nan 8.150 nan 0.000 0.431 181 N N -0.157 118.505 118.700 -0.062 0.000 2.494 181 N HA 0.683 5.420 4.740 -0.005 0.000 0.270 181 N C -1.144 174.345 175.510 -0.036 0.000 1.285 181 N CA -0.374 52.646 53.050 -0.050 0.000 0.812 181 N CB 2.454 40.914 38.487 -0.045 0.000 1.557 181 N HN 0.867 nan 8.380 nan 0.000 0.487 182 A N 1.304 124.102 122.820 -0.038 0.000 2.304 182 A HA 0.620 4.938 4.320 -0.005 0.000 0.314 182 A C -0.201 177.358 177.584 -0.042 0.000 1.187 182 A CA -0.580 51.433 52.037 -0.040 0.000 0.810 182 A CB 0.207 19.175 19.000 -0.053 0.000 1.183 182 A HN 0.598 nan 8.150 nan 0.000 0.487 183 I N 1.661 122.212 120.570 -0.032 0.000 2.416 183 I HA 0.158 4.325 4.170 -0.005 0.000 0.288 183 I C -0.388 175.691 176.117 -0.063 0.000 1.051 183 I CA -0.096 61.185 61.300 -0.032 0.000 1.375 183 I CB 1.014 39.010 38.000 -0.006 0.000 1.407 183 I HN 0.548 nan 8.210 nan 0.000 0.516 184 C N 8.050 127.293 119.300 -0.094 0.000 2.248 184 C HA 0.363 4.820 4.460 -0.005 0.000 0.320 184 C C -2.209 172.672 174.990 -0.180 0.000 1.065 184 C CA -1.594 57.330 59.018 -0.157 0.000 1.558 184 C CB -0.505 27.111 27.740 -0.207 0.000 1.787 184 C HN 0.466 nan 8.230 nan 0.000 0.426 185 P HA 0.302 nan 4.420 nan 0.000 0.275 185 P C 0.537 177.692 177.300 -0.241 0.000 1.228 185 P CA 0.549 63.586 63.100 -0.105 0.000 0.786 185 P CB 0.817 32.519 31.700 0.004 0.000 0.927 186 G N 0.728 109.425 108.800 -0.171 0.000 2.666 186 G HA2 0.162 4.119 3.960 -0.005 0.000 0.207 186 G HA3 0.162 4.119 3.960 -0.005 0.000 0.207 186 G C -0.966 174.030 174.900 0.160 0.000 1.481 186 G CA -0.852 44.143 45.100 -0.175 0.000 1.071 186 G HN 0.436 nan 8.290 nan 0.000 0.572 187 W N -0.693 120.808 121.300 0.335 0.000 2.216 187 W HA 0.457 5.115 4.660 -0.004 0.000 0.326 187 W C -0.385 176.377 176.519 0.405 0.000 1.319 187 W CA -0.727 56.810 57.345 0.321 0.000 1.213 187 W CB 1.026 30.574 29.460 0.147 0.000 1.171 187 W HN 0.042 nan 8.180 nan 0.000 0.557 188 V N 2.750 123.107 119.914 0.739 0.000 2.588 188 V HA 0.509 4.626 4.120 -0.005 0.000 0.304 188 V C 0.354 176.605 176.094 0.262 0.000 1.042 188 V CA -1.242 61.355 62.300 0.496 0.000 0.877 188 V CB 1.394 33.385 31.823 0.281 0.000 0.996 188 V HN 0.504 nan 8.190 nan 0.000 0.425 189 R N 1.886 122.275 120.500 -0.185 0.000 2.609 189 R HA 0.506 4.843 4.340 -0.005 0.000 0.271 189 R C 0.591 176.765 176.300 -0.209 0.000 1.403 189 R CA 0.298 56.063 56.100 -0.557 0.000 1.138 189 R CB -0.865 28.852 30.300 -0.971 0.000 1.142 189 R HN 0.963 nan 8.270 nan 0.000 0.559 190 T N -0.276 114.221 114.554 -0.095 0.000 2.793 190 T HA 0.384 4.732 4.350 -0.005 0.000 0.299 190 T C -1.109 173.553 174.700 -0.064 0.000 1.038 190 T CA -0.603 61.472 62.100 -0.041 0.000 0.948 190 T CB 1.124 70.001 68.868 0.015 0.000 1.231 190 T HN 0.278 nan 8.240 nan 0.000 0.538 191 P HA -0.111 nan 4.420 nan 0.000 0.211 191 P C 2.264 179.540 177.300 -0.038 0.000 1.179 191 P CA 1.954 65.035 63.100 -0.031 0.000 0.910 191 P CB -0.932 30.765 31.700 -0.007 0.000 0.785 192 L N 0.611 121.820 121.223 -0.023 0.000 2.021 192 L HA -0.167 4.170 4.340 -0.005 0.000 0.215 192 L C 3.086 179.920 176.870 -0.059 0.000 1.074 192 L CA 3.652 58.475 54.840 -0.028 0.000 0.760 192 L CB -2.396 39.657 42.059 -0.010 0.000 0.889 192 L HN 0.099 nan 8.230 nan 0.000 0.433 193 V N -0.830 119.039 119.914 -0.075 0.000 2.358 193 V HA -0.098 4.019 4.120 -0.005 0.000 0.246 193 V C 2.696 178.713 176.094 -0.129 0.000 1.047 193 V CA 3.606 65.835 62.300 -0.119 0.000 1.035 193 V CB -1.452 30.306 31.823 -0.110 0.000 0.658 193 V HN 0.773 nan 8.190 nan 0.000 0.452 194 E N 0.754 120.872 120.200 -0.137 0.000 2.171 194 E HA -0.087 4.260 4.350 -0.005 0.000 0.197 194 E C 1.681 178.230 176.600 -0.086 0.000 0.997 194 E CA 2.104 58.424 56.400 -0.134 0.000 0.810 194 E CB -1.120 28.506 29.700 -0.122 0.000 0.738 194 E HN 1.112 nan 8.360 nan 0.000 0.467 211 A N 0.225 123.057 122.820 0.020 0.000 2.172 211 A HA 0.465 4.783 4.320 -0.005 0.000 0.216 211 A C 2.549 180.154 177.584 0.033 0.000 1.154 211 A CA 2.317 54.364 52.037 0.016 0.000 0.701 211 A CB -0.971 18.032 19.000 0.006 0.000 0.789 211 A HN 1.807 nan 8.150 nan 0.000 0.465 212 A N -0.265 122.595 122.820 0.066 0.000 1.968 212 A HA 0.121 4.438 4.320 -0.005 0.000 0.217 212 A C 2.411 180.063 177.584 0.114 0.000 1.169 212 A CA 1.782 53.907 52.037 0.147 0.000 0.638 212 A CB -0.632 18.488 19.000 0.199 0.000 0.812 212 A HN 0.639 nan 8.150 nan 0.000 0.446 213 R N -0.998 119.537 120.500 0.058 0.000 2.090 213 R HA 0.083 4.420 4.340 -0.005 0.000 0.228 213 R C 2.182 178.475 176.300 -0.011 0.000 1.110 213 R CA 2.122 58.230 56.100 0.014 0.000 0.973 213 R CB -1.739 28.570 30.300 0.016 0.000 0.869 213 R HN 0.770 nan 8.270 nan 0.000 0.440 214 E N 0.822 121.020 120.200 -0.002 0.000 2.152 214 E HA 0.139 4.486 4.350 -0.005 0.000 0.192 214 E C 2.056 178.644 176.600 -0.020 0.000 0.983 214 E CA 0.936 57.328 56.400 -0.012 0.000 0.818 214 E CB -0.423 29.273 29.700 -0.007 0.000 0.758 214 E HN 0.550 nan 8.360 nan 0.000 0.467 215 L N -0.378 120.829 121.223 -0.025 0.000 1.994 215 L HA -0.129 4.208 4.340 -0.005 0.000 0.208 215 L C 2.802 179.642 176.870 -0.050 0.000 1.071 215 L CA 1.556 56.360 54.840 -0.060 0.000 0.745 215 L CB -0.262 41.744 42.059 -0.089 0.000 0.892 215 L HN 0.374 nan 8.230 nan 0.000 0.431 216 L N -0.875 120.296 121.223 -0.086 0.000 2.127 216 L HA -0.248 4.089 4.340 -0.005 0.000 0.211 216 L C 2.774 179.627 176.870 -0.027 0.000 1.089 216 L CA 1.190 56.017 54.840 -0.021 0.000 0.757 216 L CB -0.554 41.382 42.059 -0.205 0.000 0.899 216 L HN 0.301 nan 8.230 nan 0.000 0.434 217 S N -0.266 115.407 115.700 -0.044 0.000 2.374 217 S HA -0.289 4.179 4.470 -0.005 0.000 0.227 217 S C 1.999 176.549 174.600 -0.083 0.000 1.037 217 S CA 1.799 59.965 58.200 -0.057 0.000 1.024 217 S CB -0.163 63.014 63.200 -0.038 0.000 0.861 217 S HN 0.465 nan 8.310 nan 0.000 0.456 218 E N -0.477 119.680 120.200 -0.073 0.000 2.110 218 E HA -0.117 4.230 4.350 -0.005 0.000 0.193 218 E C 1.618 178.070 176.600 -0.246 0.000 0.988 218 E CA 0.938 57.273 56.400 -0.108 0.000 0.804 218 E CB 0.110 29.778 29.700 -0.052 0.000 0.745 218 E HN 0.336 nan 8.360 nan 0.000 0.458 219 K N -0.606 119.562 120.400 -0.388 0.000 2.399 219 K HA 0.100 4.417 4.320 -0.005 0.000 0.196 219 K C 0.366 176.479 176.600 -0.810 0.000 1.117 219 K CA 0.132 55.866 56.287 -0.922 0.000 0.965 219 K CB 0.844 32.301 32.500 -1.739 0.000 0.983 219 K HN -0.011 nan 8.250 nan 0.000 0.531 220 Q N 1.280 120.834 119.800 -0.410 0.000 2.558 220 Q HA 0.210 4.547 4.340 -0.005 0.000 0.252 220 Q C -2.301 173.631 176.000 -0.115 0.000 1.015 220 Q CA -1.849 53.830 55.803 -0.208 0.000 0.720 220 Q CB 1.659 30.328 28.738 -0.115 0.000 1.215 220 Q HN -0.176 nan 8.270 nan 0.000 0.500 221 P HA -0.224 nan 4.420 nan 0.000 0.217 221 P C 1.109 178.387 177.300 -0.037 0.000 1.148 221 P CA 1.545 64.610 63.100 -0.059 0.000 0.828 221 P CB 0.238 31.914 31.700 -0.040 0.000 0.783 222 S N -0.310 115.375 115.700 -0.024 0.000 2.442 222 S HA -0.144 4.323 4.470 -0.005 0.000 0.236 222 S C 1.207 175.796 174.600 -0.019 0.000 1.007 222 S CA 0.699 58.891 58.200 -0.012 0.000 0.965 222 S CB -1.506 61.696 63.200 0.003 0.000 0.773 222 S HN 0.130 nan 8.310 nan 0.000 0.504 223 L N -0.335 120.862 121.223 -0.044 0.000 3.839 223 L HA -0.229 4.109 4.340 -0.005 0.000 0.416 223 L C -0.294 176.551 176.870 -0.042 0.000 1.195 223 L CA 0.541 55.347 54.840 -0.057 0.000 0.946 223 L CB -2.298 39.743 42.059 -0.031 0.000 1.891 223 L HN 0.544 nan 8.230 nan 0.000 0.963 224 Q N -0.909 118.865 119.800 -0.044 0.000 2.331 224 Q HA 0.592 4.929 4.340 -0.005 0.000 0.272 224 Q C -0.557 175.451 176.000 0.014 0.000 1.062 224 Q CA -0.804 55.017 55.803 0.030 0.000 0.806 224 Q CB 2.021 30.795 28.738 0.060 0.000 1.312 224 Q HN 0.037 nan 8.270 nan 0.000 0.431 225 F N 0.660 120.673 119.950 0.105 0.000 2.459 225 F HA 0.131 4.655 4.527 -0.005 0.000 0.346 225 F C 0.560 176.430 175.800 0.116 0.000 1.128 225 F CA -0.315 57.768 58.000 0.138 0.000 1.268 225 F CB 0.568 39.639 39.000 0.118 0.000 1.161 225 F HN 0.197 nan 8.300 nan 0.000 0.583 226 V N 1.517 121.629 119.914 0.329 0.000 2.811 226 V HA 0.258 4.375 4.120 -0.005 0.000 0.302 226 V C 0.288 176.516 176.094 0.224 0.000 1.063 226 V CA -0.341 62.096 62.300 0.228 0.000 1.088 226 V CB 1.238 33.174 31.823 0.189 0.000 0.982 226 V HN 0.895 nan 8.190 nan 0.000 0.485 227 T N 1.524 116.165 114.554 0.145 0.000 2.912 227 T HA 0.462 4.809 4.350 -0.005 0.000 0.288 227 T C -2.151 172.601 174.700 0.086 0.000 1.030 227 T CA -2.136 60.029 62.100 0.108 0.000 1.020 227 T CB 2.070 70.989 68.868 0.084 0.000 1.056 227 T HN 0.370 nan 8.240 nan 0.000 0.480 228 P HA -0.059 nan 4.420 nan 0.000 0.218 228 P C 0.997 178.327 177.300 0.050 0.000 1.148 228 P CA 1.027 64.162 63.100 0.058 0.000 0.822 228 P CB 0.102 31.831 31.700 0.049 0.000 0.784 229 E N -0.302 119.927 120.200 0.048 0.000 2.072 229 E HA -0.188 4.160 4.350 -0.005 0.000 0.191 229 E C 2.153 178.778 176.600 0.042 0.000 0.985 229 E CA 1.078 57.503 56.400 0.042 0.000 0.801 229 E CB -0.927 28.797 29.700 0.040 0.000 0.750 229 E HN 0.344 nan 8.360 nan 0.000 0.452 230 Q N 0.291 120.120 119.800 0.048 0.000 2.077 230 Q HA -0.183 4.154 4.340 -0.005 0.000 0.206 230 Q C 2.259 178.287 176.000 0.045 0.000 0.989 230 Q CA 1.440 57.270 55.803 0.045 0.000 0.853 230 Q CB -0.296 28.474 28.738 0.054 0.000 0.907 230 Q HN 0.304 nan 8.270 nan 0.000 0.418 231 L N -0.476 120.777 121.223 0.051 0.000 2.093 231 L HA -0.109 4.228 4.340 -0.005 0.000 0.208 231 L C 2.397 179.294 176.870 0.046 0.000 1.085 231 L CA 0.949 55.818 54.840 0.048 0.000 0.755 231 L CB -0.783 41.307 42.059 0.051 0.000 0.904 231 L HN 0.361 nan 8.230 nan 0.000 0.435 232 G N -0.049 108.776 108.800 0.042 0.000 2.446 232 G HA2 -0.220 3.738 3.960 -0.005 0.000 0.217 232 G HA3 -0.220 3.738 3.960 -0.005 0.000 0.217 232 G C 1.603 176.529 174.900 0.043 0.000 1.168 232 G CA 0.764 45.885 45.100 0.035 0.000 0.771 232 G HN 0.476 nan 8.290 nan 0.000 0.551 233 G N 0.166 108.993 108.800 0.046 0.000 2.442 233 G HA2 -0.158 3.799 3.960 -0.005 0.000 0.219 233 G HA3 -0.158 3.799 3.960 -0.005 0.000 0.219 233 G C 1.851 176.806 174.900 0.093 0.000 1.141 233 G CA 1.813 46.948 45.100 0.058 0.000 0.763 233 G HN 0.410 nan 8.290 nan 0.000 0.554 234 T N 1.595 116.200 114.554 0.084 0.000 2.737 234 T HA 0.085 4.432 4.350 -0.005 0.000 0.265 234 T C 2.841 177.630 174.700 0.148 0.000 1.038 234 T CA 1.394 63.568 62.100 0.123 0.000 1.144 234 T CB -0.386 68.529 68.868 0.078 0.000 0.866 234 T HN 0.370 nan 8.240 nan 0.000 0.434 235 A N 1.283 124.155 122.820 0.087 0.000 1.883 235 A HA -0.081 4.236 4.320 -0.005 0.000 0.217 235 A C 2.604 180.224 177.584 0.060 0.000 1.186 235 A CA 1.552 53.624 52.037 0.059 0.000 0.624 235 A CB -1.230 17.791 19.000 0.035 0.000 0.822 235 A HN 0.325 nan 8.150 nan 0.000 0.444 236 V N -0.970 118.987 119.914 0.073 0.000 2.282 236 V HA -0.302 3.815 4.120 -0.005 0.000 0.249 236 V C 2.302 178.460 176.094 0.105 0.000 1.057 236 V CA 2.420 64.763 62.300 0.072 0.000 1.032 236 V CB -1.011 30.854 31.823 0.069 0.000 0.645 236 V HN 0.647 nan 8.190 nan 0.000 0.447 237 F N 0.481 120.437 119.950 0.010 0.000 2.091 237 F HA -0.213 4.311 4.527 -0.005 0.000 0.299 237 F C 2.020 177.827 175.800 0.012 0.000 1.103 237 F CA 1.812 59.818 58.000 0.010 0.000 1.228 237 F CB -0.407 38.596 39.000 0.005 0.000 0.984 237 F HN 0.052 nan 8.300 nan 0.000 0.477 238 L N -0.226 120.891 121.223 -0.177 0.000 2.275 238 L HA -0.098 4.240 4.340 -0.005 0.000 0.215 238 L C 2.580 179.313 176.870 -0.228 0.000 1.119 238 L CA 0.880 55.537 54.840 -0.304 0.000 0.790 238 L CB -0.994 41.005 42.059 -0.100 0.000 0.919 238 L HN 0.258 nan 8.230 nan 0.000 0.443 239 A N -0.376 122.378 122.820 -0.111 0.000 2.119 239 A HA -0.013 4.304 4.320 -0.005 0.000 0.216 239 A C 1.522 179.105 177.584 -0.002 0.000 1.152 239 A CA 0.655 52.679 52.037 -0.022 0.000 0.708 239 A CB -0.360 18.661 19.000 0.036 0.000 0.805 239 A HN 0.446 nan 8.150 nan 0.000 0.460 240 S N -0.304 115.334 115.700 -0.104 0.000 2.608 240 S HA 0.128 4.595 4.470 -0.005 0.000 0.261 240 S C 0.362 174.918 174.600 -0.073 0.000 1.314 240 S CA 0.005 58.164 58.200 -0.069 0.000 0.992 240 S CB 0.577 63.737 63.200 -0.066 0.000 0.935 240 S HN 0.305 nan 8.310 nan 0.000 0.564 241 D N 1.067 121.457 120.400 -0.016 0.000 2.264 241 D HA 0.004 4.641 4.640 -0.005 0.000 0.208 241 D C 2.064 178.342 176.300 -0.036 0.000 0.966 241 D CA 1.403 55.402 54.000 -0.001 0.000 0.864 241 D CB -0.639 40.172 40.800 0.018 0.000 0.933 241 D HN 0.706 nan 8.370 nan 0.000 0.499 242 A N 0.823 123.612 122.820 -0.051 0.000 2.015 242 A HA 0.053 4.370 4.320 -0.005 0.000 0.219 242 A C 2.036 179.546 177.584 -0.123 0.000 1.163 242 A CA 1.438 53.467 52.037 -0.013 0.000 0.646 242 A CB -0.162 18.921 19.000 0.138 0.000 0.806 242 A HN 0.189 nan 8.150 nan 0.000 0.448 243 A N -0.754 121.858 122.820 -0.346 0.000 2.411 243 A HA 0.596 4.913 4.320 -0.005 0.000 0.251 243 A C 1.822 179.278 177.584 -0.215 0.000 1.317 243 A CA 0.821 52.607 52.037 -0.419 0.000 0.904 243 A CB -0.672 17.850 19.000 -0.796 0.000 0.993 243 A HN 0.770 nan 8.150 nan 0.000 0.504 244 A N -0.684 122.061 122.820 -0.126 0.000 1.972 244 A HA -0.110 4.207 4.320 -0.005 0.000 0.219 244 A C 1.758 179.296 177.584 -0.077 0.000 1.169 244 A CA 1.201 53.188 52.037 -0.083 0.000 0.635 244 A CB -0.111 18.869 19.000 -0.033 0.000 0.810 244 A HN 0.407 nan 8.150 nan 0.000 0.446 245 Q N -0.595 119.169 119.800 -0.060 0.000 2.204 245 Q HA 0.328 4.665 4.340 -0.005 0.000 0.209 245 Q C -0.439 175.534 176.000 -0.045 0.000 0.861 245 Q CA 0.116 55.891 55.803 -0.046 0.000 0.971 245 Q CB 0.297 29.020 28.738 -0.024 0.000 1.095 245 Q HN 0.670 nan 8.270 nan 0.000 0.486 246 I N 1.173 121.703 120.570 -0.066 0.000 2.269 246 I HA 0.179 4.347 4.170 -0.005 0.000 0.293 246 I C 0.012 176.084 176.117 -0.074 0.000 1.106 246 I CA -0.012 61.256 61.300 -0.053 0.000 1.248 246 I CB 0.856 38.826 38.000 -0.050 0.000 1.444 246 I HN -0.222 nan 8.210 nan 0.000 0.497 247 T N 3.573 118.090 114.554 -0.063 0.000 2.952 247 T HA 0.550 4.898 4.350 -0.005 0.000 0.305 247 T C 0.402 175.062 174.700 -0.068 0.000 1.064 247 T CA 0.288 62.342 62.100 -0.076 0.000 1.008 247 T CB 1.473 70.288 68.868 -0.088 0.000 1.078 247 T HN 0.870 nan 8.240 nan 0.000 0.459 248 G N 2.443 111.198 108.800 -0.075 0.000 2.137 248 G HA2 -0.162 3.796 3.960 -0.005 0.000 0.237 248 G HA3 -0.162 3.796 3.960 -0.005 0.000 0.237 248 G C 0.198 175.062 174.900 -0.060 0.000 1.002 248 G CA 0.549 45.605 45.100 -0.074 0.000 0.702 248 G HN 1.014 nan 8.290 nan 0.000 0.515 249 T N -0.545 113.977 114.554 -0.052 0.000 2.888 249 T HA 0.794 5.141 4.350 -0.005 0.000 0.288 249 T C 0.359 175.032 174.700 -0.045 0.000 1.063 249 T CA 0.673 62.747 62.100 -0.044 0.000 1.010 249 T CB 1.544 70.395 68.868 -0.029 0.000 1.214 249 T HN 0.936 nan 8.240 nan 0.000 0.533 250 T N -0.208 114.317 114.554 -0.048 0.000 2.895 250 T HA 0.724 5.072 4.350 -0.005 0.000 0.283 250 T C -0.818 173.858 174.700 -0.038 0.000 1.014 250 T CA -0.675 61.391 62.100 -0.057 0.000 1.037 250 T CB 1.297 70.113 68.868 -0.087 0.000 1.006 250 T HN 0.335 nan 8.240 nan 0.000 0.468 251 V N 2.562 122.456 119.914 -0.033 0.000 2.349 251 V HA 0.386 4.503 4.120 -0.005 0.000 0.284 251 V C 0.156 176.223 176.094 -0.046 0.000 1.014 251 V CA -0.810 61.479 62.300 -0.018 0.000 0.826 251 V CB 1.302 33.140 31.823 0.025 0.000 1.009 251 V HN 1.075 nan 8.190 nan 0.000 0.431 252 S N 3.900 119.563 115.700 -0.062 0.000 2.474 252 S HA 0.413 4.880 4.470 -0.005 0.000 0.276 252 S C 0.042 174.606 174.600 -0.060 0.000 1.227 252 S CA -0.327 57.819 58.200 -0.090 0.000 1.050 252 S CB 1.068 64.206 63.200 -0.102 0.000 0.939 252 S HN 0.502 nan 8.310 nan 0.000 0.490 253 V N 4.581 124.459 119.914 -0.061 0.000 2.276 253 V HA 0.331 4.448 4.120 -0.005 0.000 0.268 253 V C -0.262 175.821 176.094 -0.019 0.000 1.032 253 V CA -0.595 61.691 62.300 -0.023 0.000 0.810 253 V CB 0.659 32.481 31.823 -0.002 0.000 1.060 253 V HN 0.978 nan 8.190 nan 0.000 0.446 254 D N 1.644 122.041 120.400 -0.004 0.000 2.567 254 D HA 0.154 4.791 4.640 -0.005 0.000 0.268 254 D C 1.228 177.586 176.300 0.096 0.000 1.448 254 D CA 0.335 54.352 54.000 0.029 0.000 0.811 254 D CB 0.167 40.922 40.800 -0.075 0.000 1.192 254 D HN 0.656 nan 8.370 nan 0.000 0.488 255 G N 0.355 109.190 108.800 0.057 0.000 2.258 255 G HA2 0.006 3.963 3.960 -0.005 0.000 0.274 255 G HA3 0.006 3.963 3.960 -0.005 0.000 0.274 255 G C 1.256 176.181 174.900 0.041 0.000 1.021 255 G CA 0.895 46.022 45.100 0.045 0.000 0.798 255 G HN 1.526 nan 8.290 nan 0.000 0.507 256 G N -2.318 106.515 108.800 0.054 0.000 2.179 256 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.220 256 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.220 256 G C 1.232 176.190 174.900 0.096 0.000 0.990 256 G CA 0.902 46.031 45.100 0.048 0.000 0.646 256 G HN 1.170 nan 8.290 nan 0.000 0.517 257 W N 2.441 123.673 121.300 -0.112 0.000 2.317 257 W HA -0.194 4.464 4.660 -0.004 0.000 0.318 257 W C 2.298 178.748 176.519 -0.114 0.000 1.227 257 W CA 3.529 60.787 57.345 -0.145 0.000 1.269 257 W CB -1.073 28.250 29.460 -0.228 0.000 1.155 257 W HN 0.622 nan 8.180 nan 0.000 0.484 258 T N -1.574 113.119 114.554 0.231 0.000 3.100 258 T HA 0.294 4.641 4.350 -0.005 0.000 0.253 258 T C 1.886 176.623 174.700 0.062 0.000 1.118 258 T CA 0.827 62.994 62.100 0.111 0.000 1.058 258 T CB -0.389 68.463 68.868 -0.026 0.000 0.953 258 T HN 0.089 nan 8.240 nan 0.000 0.515 259 A N 2.359 125.212 122.820 0.055 0.000 2.015 259 A HA 0.101 4.419 4.320 -0.005 0.000 0.219 259 A C 1.611 179.212 177.584 0.028 0.000 1.163 259 A CA 0.395 52.449 52.037 0.029 0.000 0.646 259 A CB -0.381 18.631 19.000 0.019 0.000 0.806 259 A HN 0.794 nan 8.150 nan 0.000 0.448 260 R N 0.000 120.522 120.500 0.037 0.000 2.786 260 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 260 R CA 0.000 56.114 56.100 0.023 0.000 0.921 260 R CB 0.000 30.301 30.300 0.001 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535