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_C 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 PLVEKQISAX DATA SEQUENCE XXXXGVDQET 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 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 L N 0.282 121.484 121.223 -0.035 0.000 3.431 2 L HA 0.314 4.649 4.340 -0.009 0.000 0.316 2 L C -0.015 176.820 176.870 -0.059 0.000 1.305 2 L CA -0.223 54.584 54.840 -0.054 0.000 0.995 2 L CB 0.631 42.671 42.059 -0.032 0.000 1.411 2 L HN 0.567 nan 8.230 nan 0.000 0.610 3 K N 0.885 121.256 120.400 -0.050 0.000 2.489 3 K HA 0.231 4.546 4.320 -0.009 0.000 0.278 3 K C 1.294 177.858 176.600 -0.060 0.000 1.000 3 K CA 1.116 57.377 56.287 -0.043 0.000 1.012 3 K CB 0.485 32.966 32.500 -0.032 0.000 0.903 3 K HN 0.329 nan 8.250 nan 0.000 0.485 4 G N 2.313 111.084 108.800 -0.049 0.000 2.225 4 G HA2 -0.304 3.651 3.960 -0.009 0.000 0.254 4 G HA3 -0.304 3.651 3.960 -0.009 0.000 0.254 4 G C 0.017 174.876 174.900 -0.068 0.000 0.988 4 G CA 0.136 45.202 45.100 -0.056 0.000 0.625 4 G HN 0.533 nan 8.290 nan 0.000 0.527 5 K N -0.176 120.179 120.400 -0.075 0.000 2.090 5 K HA 0.652 4.966 4.320 -0.009 0.000 0.250 5 K C -0.228 176.354 176.600 -0.030 0.000 1.004 5 K CA -0.509 55.736 56.287 -0.071 0.000 0.919 5 K CB 2.043 34.488 32.500 -0.091 0.000 1.045 5 K HN 0.045 nan 8.250 nan 0.000 0.471 6 V N 1.331 121.240 119.914 -0.009 0.000 2.487 6 V HA 0.515 4.630 4.120 -0.009 0.000 0.298 6 V C -0.852 175.249 176.094 0.012 0.000 1.028 6 V CA -0.880 61.417 62.300 -0.005 0.000 0.860 6 V CB 1.529 33.342 31.823 -0.016 0.000 0.991 6 V HN 0.880 nan 8.190 nan 0.000 0.427 7 A N 4.548 127.371 122.820 0.005 0.000 2.343 7 A HA 0.874 5.189 4.320 -0.009 0.000 0.316 7 A C -0.911 176.672 177.584 -0.002 0.000 1.104 7 A CA -0.552 51.490 52.037 0.009 0.000 0.768 7 A CB 1.646 20.651 19.000 0.008 0.000 1.213 7 A HN 0.642 nan 8.150 nan 0.000 0.456 8 V N 2.834 122.745 119.914 -0.006 0.000 2.435 8 V HA 0.495 4.610 4.120 -0.009 0.000 0.290 8 V C -0.445 175.641 176.094 -0.013 0.000 1.030 8 V CA -0.408 61.882 62.300 -0.016 0.000 0.881 8 V CB 1.578 33.385 31.823 -0.027 0.000 0.983 8 V HN 0.640 nan 8.190 nan 0.000 0.445 9 V N 3.898 123.804 119.914 -0.013 0.000 2.407 9 V HA 0.399 4.514 4.120 -0.009 0.000 0.291 9 V C 0.375 176.456 176.094 -0.021 0.000 1.018 9 V CA -0.608 61.686 62.300 -0.010 0.000 0.842 9 V CB 1.994 33.817 31.823 -0.000 0.000 0.996 9 V HN 1.008 nan 8.190 nan 0.000 0.426 10 T N 0.942 115.478 114.554 -0.030 0.000 2.913 10 T HA 0.504 4.849 4.350 -0.009 0.000 0.297 10 T C 1.062 175.737 174.700 -0.041 0.000 1.029 10 T CA 0.497 62.568 62.100 -0.050 0.000 1.104 10 T CB 1.246 70.082 68.868 -0.054 0.000 0.964 10 T HN 2.065 nan 8.240 nan 0.000 0.532 11 G N 1.952 110.713 108.800 -0.064 0.000 2.295 11 G HA2 -0.250 3.705 3.960 -0.009 0.000 0.287 11 G HA3 -0.250 3.705 3.960 -0.009 0.000 0.287 11 G C 0.475 175.369 174.900 -0.009 0.000 1.055 11 G CA 0.309 45.384 45.100 -0.042 0.000 0.922 11 G HN 1.678 nan 8.290 nan 0.000 0.503 12 S N -1.567 114.133 115.700 -0.000 0.000 2.568 12 S HA 0.227 4.692 4.470 -0.009 0.000 0.232 12 S C 1.810 176.427 174.600 0.028 0.000 0.975 12 S CA 0.948 59.159 58.200 0.018 0.000 0.949 12 S CB 0.386 63.599 63.200 0.021 0.000 0.829 12 S HN 1.121 nan 8.310 nan 0.000 0.479 13 T N -0.197 114.373 114.554 0.027 0.000 3.118 13 T HA 0.256 4.601 4.350 -0.009 0.000 0.260 13 T C 0.758 175.468 174.700 0.016 0.000 1.139 13 T CA 0.500 62.612 62.100 0.019 0.000 1.085 13 T CB -0.447 68.430 68.868 0.015 0.000 0.934 13 T HN 0.630 nan 8.240 nan 0.000 0.518 14 S N -1.605 114.110 115.700 0.024 0.000 2.636 14 S HA 0.681 5.146 4.470 -0.009 0.000 0.268 14 S C 0.403 175.021 174.600 0.030 0.000 1.159 14 S CA -0.404 57.812 58.200 0.025 0.000 0.815 14 S CB 1.180 64.398 63.200 0.030 0.000 1.130 14 S HN 1.317 nan 8.310 nan 0.000 0.471 15 G N 1.088 109.906 108.800 0.030 0.000 2.547 15 G HA2 -0.248 3.707 3.960 -0.009 0.000 0.271 15 G HA3 -0.248 3.707 3.960 -0.009 0.000 0.271 15 G C 0.633 175.556 174.900 0.038 0.000 1.209 15 G CA 0.196 45.318 45.100 0.037 0.000 0.959 15 G HN 1.261 nan 8.290 nan 0.000 0.563 16 I N 1.656 122.253 120.570 0.045 0.000 2.226 16 I HA -0.095 4.070 4.170 -0.009 0.000 0.245 16 I C 3.085 179.222 176.117 0.034 0.000 1.100 16 I CA 2.027 63.354 61.300 0.045 0.000 1.374 16 I CB -0.799 37.231 38.000 0.051 0.000 1.057 16 I HN 0.662 nan 8.210 nan 0.000 0.413 17 G N 0.976 109.793 108.800 0.029 0.000 2.418 17 G HA2 -0.245 3.709 3.960 -0.009 0.000 0.217 17 G HA3 -0.245 3.709 3.960 -0.009 0.000 0.217 17 G C 1.638 176.550 174.900 0.021 0.000 1.158 17 G CA 0.496 45.609 45.100 0.020 0.000 0.771 17 G HN 0.255 nan 8.290 nan 0.000 0.545 18 L N 1.623 122.861 121.223 0.024 0.000 2.093 18 L HA 0.224 4.559 4.340 -0.009 0.000 0.208 18 L C 2.749 179.634 176.870 0.025 0.000 1.085 18 L CA 2.119 56.973 54.840 0.025 0.000 0.755 18 L CB -1.029 41.045 42.059 0.025 0.000 0.904 18 L HN 0.152 nan 8.230 nan 0.000 0.435 19 G N 0.011 108.827 108.800 0.027 0.000 2.440 19 G HA2 -0.281 3.674 3.960 -0.009 0.000 0.218 19 G HA3 -0.281 3.674 3.960 -0.009 0.000 0.218 19 G C 1.637 176.549 174.900 0.021 0.000 1.154 19 G CA 1.360 46.477 45.100 0.028 0.000 0.767 19 G HN 0.482 nan 8.290 nan 0.000 0.552 20 I N 1.296 121.878 120.570 0.020 0.000 2.202 20 I HA -0.137 4.028 4.170 -0.009 0.000 0.242 20 I C 3.318 179.437 176.117 0.002 0.000 1.091 20 I CA 0.952 62.260 61.300 0.014 0.000 1.368 20 I CB -0.282 37.728 38.000 0.017 0.000 1.058 20 I HN 0.240 nan 8.210 nan 0.000 0.410 21 A N 0.447 123.270 122.820 0.005 0.000 1.908 21 A HA -0.230 4.084 4.320 -0.009 0.000 0.218 21 A C 2.386 179.957 177.584 -0.023 0.000 1.181 21 A CA 2.612 54.648 52.037 -0.002 0.000 0.627 21 A CB -1.176 17.832 19.000 0.013 0.000 0.818 21 A HN 0.410 nan 8.150 nan 0.000 0.445 22 T N 0.226 114.772 114.554 -0.013 0.000 2.708 22 T HA -0.010 4.335 4.350 -0.009 0.000 0.266 22 T C 2.235 176.869 174.700 -0.110 0.000 1.037 22 T CA 1.642 63.723 62.100 -0.033 0.000 1.146 22 T CB -0.475 68.409 68.868 0.027 0.000 0.865 22 T HN 0.612 nan 8.240 nan 0.000 0.435 23 A N 1.128 123.914 122.820 -0.057 0.000 1.902 23 A HA 0.036 4.351 4.320 -0.009 0.000 0.217 23 A C 2.314 179.848 177.584 -0.085 0.000 1.181 23 A CA 1.137 53.140 52.037 -0.057 0.000 0.623 23 A CB -0.815 18.180 19.000 -0.009 0.000 0.818 23 A HN 0.464 nan 8.150 nan 0.000 0.443 24 L N -0.803 120.380 121.223 -0.067 0.000 2.017 24 L HA -0.185 4.150 4.340 -0.009 0.000 0.208 24 L C 3.133 179.938 176.870 -0.108 0.000 1.073 24 L CA 1.074 55.878 54.840 -0.060 0.000 0.745 24 L CB -0.648 41.394 42.059 -0.029 0.000 0.894 24 L HN 0.426 nan 8.230 nan 0.000 0.432 25 A N 0.238 122.962 122.820 -0.160 0.000 1.917 25 A HA -0.242 4.073 4.320 -0.009 0.000 0.219 25 A C 2.486 179.816 177.584 -0.423 0.000 1.182 25 A CA 1.954 53.850 52.037 -0.235 0.000 0.633 25 A CB -0.794 18.077 19.000 -0.216 0.000 0.819 25 A HN 0.426 nan 8.150 nan 0.000 0.448 26 A N -1.557 120.896 122.820 -0.611 0.000 2.070 26 A HA -0.109 4.206 4.320 -0.009 0.000 0.220 26 A C 1.856 179.362 177.584 -0.130 0.000 1.159 26 A CA 1.419 53.176 52.037 -0.466 0.000 0.656 26 A CB -0.268 18.569 19.000 -0.273 0.000 0.800 26 A HN 0.479 nan 8.150 nan 0.000 0.453 27 Q N -1.338 118.400 119.800 -0.103 0.000 2.365 27 Q HA 0.189 4.524 4.340 -0.009 0.000 0.203 27 Q C 1.141 177.120 176.000 -0.034 0.000 0.929 27 Q CA 0.724 56.502 55.803 -0.042 0.000 0.948 27 Q CB 0.148 28.869 28.738 -0.028 0.000 1.043 27 Q HN 0.956 nan 8.270 nan 0.000 0.505 28 G N 0.223 108.998 108.800 -0.041 0.000 2.157 28 G HA2 -0.248 3.707 3.960 -0.009 0.000 0.239 28 G HA3 -0.248 3.707 3.960 -0.009 0.000 0.239 28 G C 0.295 175.182 174.900 -0.022 0.000 0.982 28 G CA 0.039 45.130 45.100 -0.016 0.000 0.650 28 G HN 0.553 nan 8.290 nan 0.000 0.527 29 A N 0.373 123.173 122.820 -0.034 0.000 2.401 29 A HA 0.563 4.878 4.320 -0.009 0.000 0.259 29 A C 0.294 177.868 177.584 -0.016 0.000 1.103 29 A CA -0.045 51.976 52.037 -0.026 0.000 0.789 29 A CB 0.404 19.390 19.000 -0.023 0.000 1.035 29 A HN 0.246 nan 8.150 nan 0.000 0.491 30 D N 0.997 121.390 120.400 -0.011 0.000 2.372 30 D HA 0.367 5.001 4.640 -0.009 0.000 0.243 30 D C -0.020 176.279 176.300 -0.002 0.000 1.121 30 D CA 0.594 54.593 54.000 -0.003 0.000 0.898 30 D CB 0.827 41.624 40.800 -0.006 0.000 1.202 30 D HN 0.228 nan 8.370 nan 0.000 0.428 31 I N 1.240 121.813 120.570 0.006 0.000 2.582 31 I HA 0.229 4.394 4.170 -0.009 0.000 0.292 31 I C -0.329 175.795 176.117 0.011 0.000 1.066 31 I CA -0.854 60.450 61.300 0.008 0.000 1.053 31 I CB 1.902 39.911 38.000 0.015 0.000 1.241 31 I HN -0.013 nan 8.210 nan 0.000 0.421 32 V N 6.389 126.305 119.914 0.003 0.000 2.357 32 V HA 0.443 4.558 4.120 -0.009 0.000 0.284 32 V C 0.279 176.380 176.094 0.011 0.000 1.018 32 V CA -0.533 61.767 62.300 -0.001 0.000 0.841 32 V CB 1.768 33.573 31.823 -0.030 0.000 0.991 32 V HN 0.457 nan 8.190 nan 0.000 0.437 33 L N 4.653 125.910 121.223 0.056 0.000 2.416 33 L HA 0.660 4.994 4.340 -0.009 0.000 0.262 33 L C 0.249 177.177 176.870 0.096 0.000 1.093 33 L CA -0.219 54.682 54.840 0.102 0.000 0.801 33 L CB 1.218 43.383 42.059 0.177 0.000 1.191 33 L HN 0.767 nan 8.230 nan 0.000 0.459 34 N N 0.113 118.871 118.700 0.095 0.000 2.815 34 N HA 0.543 5.278 4.740 -0.009 0.000 0.253 34 N C -0.966 174.533 175.510 -0.018 0.000 1.202 34 N CA 0.377 53.409 53.050 -0.030 0.000 0.925 34 N CB 2.474 40.880 38.487 -0.135 0.000 1.622 34 N HN 0.802 nan 8.380 nan 0.000 0.497 35 G N 0.787 109.489 108.800 -0.163 0.000 2.343 35 G HA2 0.128 4.083 3.960 -0.009 0.000 0.465 35 G HA3 0.128 4.083 3.960 -0.009 0.000 0.465 35 G C -1.790 172.933 174.900 -0.294 0.000 1.282 35 G CA -0.785 44.116 45.100 -0.332 0.000 0.996 35 G HN 0.428 nan 8.290 nan 0.000 0.521 36 F N 0.036 120.058 119.950 0.121 0.000 2.697 36 F HA 0.856 5.378 4.527 -0.008 0.000 0.386 36 F C 1.175 177.001 175.800 0.042 0.000 1.154 36 F CA 0.261 58.318 58.000 0.094 0.000 1.108 36 F CB 1.868 40.911 39.000 0.071 0.000 1.429 36 F HN 1.699 nan 8.300 nan 0.000 0.509 37 G N 0.440 109.396 108.800 0.260 0.000 2.280 37 G HA2 -0.030 3.925 3.960 -0.009 0.000 0.277 37 G HA3 -0.030 3.925 3.960 -0.009 0.000 0.277 37 G C -2.131 172.808 174.900 0.064 0.000 1.288 37 G CA -1.047 44.121 45.100 0.113 0.000 1.075 37 G HN 0.720 nan 8.290 nan 0.000 0.480 38 D N 0.575 120.987 120.400 0.020 0.000 2.317 38 D HA 0.625 5.260 4.640 -0.009 0.000 0.252 38 D C 1.344 177.621 176.300 -0.037 0.000 1.174 38 D CA 0.878 54.876 54.000 -0.003 0.000 0.866 38 D CB 1.286 42.082 40.800 -0.008 0.000 1.127 38 D HN 0.890 nan 8.370 nan 0.000 0.467 39 A N 3.794 126.593 122.820 -0.035 0.000 2.015 39 A HA -0.002 4.313 4.320 -0.009 0.000 0.219 39 A C 2.090 179.624 177.584 -0.084 0.000 1.163 39 A CA 1.514 53.505 52.037 -0.076 0.000 0.646 39 A CB -0.619 18.367 19.000 -0.023 0.000 0.806 39 A HN 0.671 nan 8.150 nan 0.000 0.448 40 A N -0.296 122.495 122.820 -0.048 0.000 1.898 40 A HA -0.096 4.219 4.320 -0.009 0.000 0.216 40 A C 1.926 179.481 177.584 -0.050 0.000 1.181 40 A CA 1.569 53.582 52.037 -0.041 0.000 0.620 40 A CB -0.339 18.647 19.000 -0.023 0.000 0.819 40 A HN 0.405 nan 8.150 nan 0.000 0.442 41 E N 0.112 120.282 120.200 -0.049 0.000 2.106 41 E HA -0.108 4.236 4.350 -0.009 0.000 0.192 41 E C 1.950 178.506 176.600 -0.074 0.000 0.984 41 E CA 0.850 57.221 56.400 -0.047 0.000 0.806 41 E CB -0.428 29.253 29.700 -0.033 0.000 0.750 41 E HN 0.727 nan 8.360 nan 0.000 0.458 42 I N 0.971 121.466 120.570 -0.125 0.000 2.226 42 I HA -0.274 3.891 4.170 -0.009 0.000 0.245 42 I C 2.517 178.526 176.117 -0.180 0.000 1.100 42 I CA 1.292 62.465 61.300 -0.211 0.000 1.374 42 I CB -0.156 37.583 38.000 -0.436 0.000 1.057 42 I HN 0.057 nan 8.210 nan 0.000 0.413 43 E N 1.526 121.639 120.200 -0.145 0.000 2.106 43 E HA -0.253 4.092 4.350 -0.009 0.000 0.192 43 E C 2.030 178.603 176.600 -0.045 0.000 0.984 43 E CA 1.512 57.863 56.400 -0.082 0.000 0.806 43 E CB -0.086 29.582 29.700 -0.053 0.000 0.750 43 E HN 0.215 nan 8.360 nan 0.000 0.458 44 K N -0.488 119.886 120.400 -0.043 0.000 2.032 44 K HA -0.118 4.196 4.320 -0.009 0.000 0.209 44 K C 1.993 178.581 176.600 -0.020 0.000 1.048 44 K CA 1.543 57.815 56.287 -0.026 0.000 0.927 44 K CB -0.196 32.289 32.500 -0.025 0.000 0.712 44 K HN 0.052 nan 8.250 nan 0.000 0.441 45 V N 1.174 121.072 119.914 -0.027 0.000 2.261 45 V HA -0.273 3.842 4.120 -0.009 0.000 0.246 45 V C 2.518 178.615 176.094 0.004 0.000 1.047 45 V CA 2.089 64.382 62.300 -0.011 0.000 1.015 45 V CB -0.575 31.237 31.823 -0.019 0.000 0.642 45 V HN 0.403 nan 8.190 nan 0.000 0.446 46 R N 0.144 120.641 120.500 -0.006 0.000 2.080 46 R HA -0.211 4.124 4.340 -0.009 0.000 0.236 46 R C 2.314 178.629 176.300 0.026 0.000 1.137 46 R CA 1.990 58.103 56.100 0.021 0.000 0.943 46 R CB -0.552 29.763 30.300 0.026 0.000 0.846 46 R HN 0.488 nan 8.270 nan 0.000 0.431 47 A N 0.112 122.939 122.820 0.011 0.000 1.902 47 A HA -0.088 4.227 4.320 -0.009 0.000 0.217 47 A C 2.379 179.967 177.584 0.007 0.000 1.181 47 A CA 1.820 53.863 52.037 0.010 0.000 0.623 47 A CB -1.187 17.813 19.000 0.001 0.000 0.818 47 A HN 0.602 nan 8.150 nan 0.000 0.443 48 G N -0.378 108.424 108.800 0.003 0.000 2.408 48 G HA2 -0.114 3.841 3.960 -0.009 0.000 0.217 48 G HA3 -0.114 3.841 3.960 -0.009 0.000 0.217 48 G C 1.560 176.461 174.900 0.001 0.000 1.150 48 G CA 0.965 46.061 45.100 -0.007 0.000 0.776 48 G HN 0.425 nan 8.290 nan 0.000 0.542 49 L N 0.650 121.902 121.223 0.048 0.000 2.046 49 L HA -0.051 4.284 4.340 -0.009 0.000 0.208 49 L C 3.419 180.364 176.870 0.125 0.000 1.077 49 L CA 1.028 55.949 54.840 0.135 0.000 0.747 49 L CB -0.403 41.748 42.059 0.153 0.000 0.896 49 L HN 0.299 nan 8.230 nan 0.000 0.432 50 A N 0.020 122.882 122.820 0.070 0.000 1.883 50 A HA -0.201 4.114 4.320 -0.009 0.000 0.217 50 A C 2.512 180.112 177.584 0.026 0.000 1.186 50 A CA 1.921 53.990 52.037 0.054 0.000 0.624 50 A CB -0.760 18.262 19.000 0.036 0.000 0.822 50 A HN 0.412 nan 8.150 nan 0.000 0.444 51 A N -1.117 121.701 122.820 -0.003 0.000 1.873 51 A HA -0.190 4.125 4.320 -0.009 0.000 0.215 51 A C 2.219 179.758 177.584 -0.075 0.000 1.186 51 A CA 1.730 53.749 52.037 -0.029 0.000 0.616 51 A CB -0.591 18.391 19.000 -0.030 0.000 0.823 51 A HN 0.639 nan 8.150 nan 0.000 0.442 52 Q N -1.527 118.183 119.800 -0.150 0.000 2.119 52 Q HA -0.191 4.143 4.340 -0.009 0.000 0.201 52 Q C 1.290 177.053 176.000 -0.395 0.000 0.972 52 Q CA 1.487 57.096 55.803 -0.324 0.000 0.847 52 Q CB -0.056 28.379 28.738 -0.506 0.000 0.903 52 Q HN 0.821 nan 8.270 nan 0.000 0.433 53 H N -2.211 116.861 119.070 0.004 0.000 2.827 53 H HA 0.221 4.772 4.556 -0.008 0.000 0.269 53 H C 0.785 176.114 175.328 0.002 0.000 1.031 53 H CA 0.715 56.765 56.048 0.004 0.000 1.202 53 H CB 1.193 30.958 29.762 0.006 0.000 1.511 53 H HN 0.421 nan 8.280 nan 0.000 0.517 54 G N 1.980 110.826 108.800 0.076 0.000 2.246 54 G HA2 -0.247 3.708 3.960 -0.009 0.000 0.273 54 G HA3 -0.247 3.708 3.960 -0.009 0.000 0.273 54 G C 0.409 175.340 174.900 0.051 0.000 1.055 54 G CA 0.638 45.766 45.100 0.046 0.000 0.851 54 G HN 0.450 nan 8.290 nan 0.000 0.500 55 V N -4.010 115.944 119.914 0.066 0.000 3.113 55 V HA 0.861 4.975 4.120 -0.009 0.000 0.316 55 V C 0.407 176.523 176.094 0.037 0.000 1.125 55 V CA -1.433 60.895 62.300 0.047 0.000 1.026 55 V CB 1.961 33.813 31.823 0.049 0.000 1.080 55 V HN 0.409 nan 8.190 nan 0.000 0.444 56 K N 1.225 121.639 120.400 0.024 0.000 2.276 56 K HA 0.650 4.965 4.320 -0.009 0.000 0.283 56 K C -1.365 175.251 176.600 0.026 0.000 1.044 56 K CA -0.390 55.909 56.287 0.021 0.000 0.944 56 K CB 1.330 33.837 32.500 0.011 0.000 1.012 56 K HN 0.703 nan 8.250 nan 0.000 0.472 57 V N 5.795 125.729 119.914 0.033 0.000 2.483 57 V HA 0.332 4.447 4.120 -0.009 0.000 0.297 57 V C -0.801 175.323 176.094 0.049 0.000 1.027 57 V CA -1.055 61.269 62.300 0.041 0.000 0.855 57 V CB 1.303 33.157 31.823 0.052 0.000 0.995 57 V HN 0.650 nan 8.190 nan 0.000 0.424 58 L N 4.166 125.418 121.223 0.049 0.000 2.334 58 L HA 0.622 4.956 4.340 -0.009 0.000 0.270 58 L C -0.765 176.174 176.870 0.114 0.000 1.018 58 L CA -0.673 54.203 54.840 0.059 0.000 0.811 58 L CB 1.539 43.608 42.059 0.016 0.000 1.271 58 L HN 0.691 nan 8.230 nan 0.000 0.443 59 Y N 1.698 121.995 120.300 -0.005 0.000 2.364 59 Y HA 0.551 5.096 4.550 -0.008 0.000 0.340 59 Y C -1.078 174.815 175.900 -0.011 0.000 0.975 59 Y CA -0.951 57.144 58.100 -0.009 0.000 1.089 59 Y CB 1.428 39.889 38.460 0.001 0.000 1.192 59 Y HN 0.595 nan 8.280 nan 0.000 0.454 60 D N 3.617 123.576 120.400 -0.736 0.000 2.505 60 D HA 0.275 4.910 4.640 -0.009 0.000 0.250 60 D C 0.275 176.053 176.300 -0.870 0.000 1.164 60 D CA -0.336 53.270 54.000 -0.656 0.000 0.870 60 D CB 1.585 42.205 40.800 -0.299 0.000 1.160 60 D HN 0.925 nan 8.370 nan 0.000 0.549 61 G N 2.362 110.670 108.800 -0.820 0.000 3.279 61 G HA2 0.327 4.282 3.960 -0.009 0.000 0.230 61 G HA3 0.327 4.282 3.960 -0.009 0.000 0.230 61 G C 0.747 175.565 174.900 -0.137 0.000 1.230 61 G CA 0.181 45.033 45.100 -0.412 0.000 0.891 61 G HN 0.663 nan 8.290 nan 0.000 0.518 62 A N 0.705 123.414 122.820 -0.186 0.000 2.598 62 A HA 0.175 4.490 4.320 -0.009 0.000 0.239 62 A C 0.320 177.866 177.584 -0.062 0.000 1.032 62 A CA 0.156 52.140 52.037 -0.089 0.000 0.760 62 A CB 0.254 19.186 19.000 -0.113 0.000 0.946 62 A HN 0.259 nan 8.150 nan 0.000 0.512 63 D N 2.531 122.984 120.400 0.089 0.000 2.365 63 D HA 0.278 4.912 4.640 -0.009 0.000 0.237 63 D C 0.732 177.062 176.300 0.050 0.000 1.190 63 D CA -0.125 53.984 54.000 0.183 0.000 0.867 63 D CB 0.324 41.274 40.800 0.250 0.000 1.050 63 D HN 0.428 nan 8.370 nan 0.000 0.491 64 L N 2.796 124.022 121.223 0.005 0.000 2.610 64 L HA -0.052 4.283 4.340 -0.009 0.000 0.232 64 L C 2.210 179.080 176.870 0.001 0.000 1.149 64 L CA 0.340 55.166 54.840 -0.024 0.000 0.872 64 L CB -0.288 41.742 42.059 -0.048 0.000 0.992 64 L HN 0.366 nan 8.230 nan 0.000 0.447 65 S N -1.304 114.415 115.700 0.032 0.000 2.555 65 S HA -0.007 4.457 4.470 -0.009 0.000 0.230 65 S C 0.777 175.379 174.600 0.003 0.000 0.978 65 S CA 0.297 58.515 58.200 0.030 0.000 0.934 65 S CB -0.130 63.101 63.200 0.052 0.000 0.766 65 S HN 0.143 nan 8.310 nan 0.000 0.533 66 K N 1.506 121.892 120.400 -0.025 0.000 2.339 66 K HA 0.434 4.749 4.320 -0.009 0.000 0.264 66 K C 1.256 177.751 176.600 -0.176 0.000 0.986 66 K CA -0.041 56.203 56.287 -0.072 0.000 0.866 66 K CB 1.073 33.547 32.500 -0.043 0.000 1.103 66 K HN 0.159 nan 8.250 nan 0.000 0.441 67 G N 2.647 111.242 108.800 -0.342 0.000 2.469 67 G HA2 -0.266 3.689 3.960 -0.009 0.000 0.219 67 G HA3 -0.266 3.689 3.960 -0.009 0.000 0.219 67 G C 1.059 175.655 174.900 -0.506 0.000 1.150 67 G CA 0.622 45.204 45.100 -0.864 0.000 0.763 67 G HN 0.511 nan 8.290 nan 0.000 0.561 68 E N 0.746 120.775 120.200 -0.284 0.000 2.150 68 E HA -0.005 4.340 4.350 -0.009 0.000 0.193 68 E C 2.857 179.389 176.600 -0.114 0.000 0.985 68 E CA 0.895 57.201 56.400 -0.157 0.000 0.814 68 E CB -0.423 29.219 29.700 -0.095 0.000 0.752 68 E HN 0.397 nan 8.360 nan 0.000 0.466 69 A N 0.855 123.610 122.820 -0.108 0.000 1.930 69 A HA -0.098 4.216 4.320 -0.009 0.000 0.217 69 A C 2.558 180.093 177.584 -0.082 0.000 1.175 69 A CA 1.092 53.083 52.037 -0.076 0.000 0.627 69 A CB -0.449 18.520 19.000 -0.052 0.000 0.815 69 A HN 0.129 nan 8.150 nan 0.000 0.443 70 V N 0.045 119.899 119.914 -0.100 0.000 2.307 70 V HA -0.264 3.851 4.120 -0.009 0.000 0.245 70 V C 2.598 178.654 176.094 -0.064 0.000 1.045 70 V CA 2.229 64.484 62.300 -0.075 0.000 1.024 70 V CB -0.856 30.937 31.823 -0.049 0.000 0.651 70 V HN 0.524 nan 8.190 nan 0.000 0.449 71 R N 0.389 120.844 120.500 -0.075 0.000 2.081 71 R HA -0.080 4.255 4.340 -0.009 0.000 0.235 71 R C 2.490 178.769 176.300 -0.035 0.000 1.131 71 R CA 1.459 57.529 56.100 -0.049 0.000 0.960 71 R CB -0.836 29.431 30.300 -0.054 0.000 0.856 71 R HN 0.583 nan 8.270 nan 0.000 0.436 72 G N 1.301 110.073 108.800 -0.047 0.000 2.422 72 G HA2 -0.241 3.714 3.960 -0.009 0.000 0.218 72 G HA3 -0.241 3.714 3.960 -0.009 0.000 0.218 72 G C 1.363 176.234 174.900 -0.049 0.000 1.140 72 G CA 0.347 45.423 45.100 -0.040 0.000 0.775 72 G HN 0.195 nan 8.290 nan 0.000 0.545 73 L N 0.867 122.053 121.223 -0.062 0.000 2.012 73 L HA -0.056 4.279 4.340 -0.009 0.000 0.210 73 L C 2.811 179.643 176.870 -0.063 0.000 1.073 73 L CA 1.681 56.476 54.840 -0.076 0.000 0.748 73 L CB -0.574 41.433 42.059 -0.088 0.000 0.891 73 L HN 0.069 nan 8.230 nan 0.000 0.431 74 V N 0.014 119.901 119.914 -0.044 0.000 2.307 74 V HA -0.249 3.866 4.120 -0.009 0.000 0.245 74 V C 2.308 178.374 176.094 -0.046 0.000 1.045 74 V CA 1.957 64.237 62.300 -0.033 0.000 1.024 74 V CB -0.837 30.989 31.823 0.005 0.000 0.651 74 V HN 0.474 nan 8.190 nan 0.000 0.449 75 D N 0.151 120.547 120.400 -0.006 0.000 2.117 75 D HA -0.179 4.456 4.640 -0.009 0.000 0.197 75 D C 2.046 178.316 176.300 -0.049 0.000 0.987 75 D CA 1.594 55.594 54.000 0.000 0.000 0.829 75 D CB -0.452 40.379 40.800 0.051 0.000 0.961 75 D HN 0.445 nan 8.370 nan 0.000 0.460 76 N N 1.001 119.672 118.700 -0.049 0.000 2.120 76 N HA -0.152 4.583 4.740 -0.009 0.000 0.188 76 N C 1.639 177.108 175.510 -0.069 0.000 1.024 76 N CA 1.833 54.851 53.050 -0.055 0.000 0.852 76 N CB -0.223 38.229 38.487 -0.058 0.000 1.003 76 N HN 0.072 nan 8.380 nan 0.000 0.424 77 A N 0.100 122.872 122.820 -0.080 0.000 1.883 77 A HA -0.121 4.194 4.320 -0.009 0.000 0.217 77 A C 2.474 179.995 177.584 -0.106 0.000 1.186 77 A CA 1.984 53.971 52.037 -0.084 0.000 0.624 77 A CB -1.074 17.878 19.000 -0.080 0.000 0.822 77 A HN 0.186 nan 8.150 nan 0.000 0.444 78 V N -0.221 119.591 119.914 -0.170 0.000 2.343 78 V HA -0.256 3.859 4.120 -0.009 0.000 0.247 78 V C 2.644 178.660 176.094 -0.129 0.000 1.051 78 V CA 2.199 64.363 62.300 -0.227 0.000 1.036 78 V CB -0.822 30.688 31.823 -0.523 0.000 0.654 78 V HN 0.508 nan 8.190 nan 0.000 0.451 79 R N -0.440 120.004 120.500 -0.094 0.000 2.083 79 R HA -0.176 4.159 4.340 -0.009 0.000 0.237 79 R C 2.432 178.706 176.300 -0.042 0.000 1.137 79 R CA 1.777 57.847 56.100 -0.051 0.000 0.951 79 R CB -0.239 30.040 30.300 -0.034 0.000 0.851 79 R HN 0.603 nan 8.270 nan 0.000 0.434 80 Q N -0.954 118.819 119.800 -0.045 0.000 2.163 80 Q HA 0.034 4.369 4.340 -0.009 0.000 0.198 80 Q C 1.857 177.838 176.000 -0.031 0.000 0.954 80 Q CA 0.751 56.535 55.803 -0.032 0.000 0.851 80 Q CB 0.335 29.055 28.738 -0.030 0.000 0.928 80 Q HN 0.297 nan 8.270 nan 0.000 0.459 81 M N -1.645 117.930 119.600 -0.042 0.000 2.492 81 M HA 0.181 4.656 4.480 -0.009 0.000 0.255 81 M C 1.147 177.424 176.300 -0.039 0.000 1.139 81 M CA 0.988 56.266 55.300 -0.037 0.000 1.096 81 M CB 0.748 33.325 32.600 -0.038 0.000 1.360 81 M HN 0.399 nan 8.290 nan 0.000 0.480 82 G N 2.512 111.282 108.800 -0.050 0.000 2.194 82 G HA2 -0.253 3.702 3.960 -0.009 0.000 0.236 82 G HA3 -0.253 3.702 3.960 -0.009 0.000 0.236 82 G C 0.298 175.167 174.900 -0.051 0.000 0.987 82 G CA 0.431 45.505 45.100 -0.043 0.000 0.635 82 G HN 0.548 nan 8.290 nan 0.000 0.520 83 R N -1.352 119.106 120.500 -0.070 0.000 2.829 83 R HA 0.709 5.044 4.340 -0.009 0.000 0.284 83 R C -1.700 174.556 176.300 -0.073 0.000 1.006 83 R CA -0.774 55.288 56.100 -0.063 0.000 0.844 83 R CB 0.741 31.030 30.300 -0.018 0.000 1.309 83 R HN 0.751 nan 8.270 nan 0.000 0.494 84 I N 1.521 122.066 120.570 -0.042 0.000 2.529 84 I HA 0.283 4.448 4.170 -0.009 0.000 0.284 84 I C -0.699 175.459 176.117 0.068 0.000 1.088 84 I CA -0.601 60.692 61.300 -0.012 0.000 1.062 84 I CB 1.913 39.882 38.000 -0.051 0.000 1.218 84 I HN 0.758 nan 8.210 nan 0.000 0.442 85 D N 6.904 127.366 120.400 0.103 0.000 2.277 85 D HA 0.259 4.894 4.640 -0.009 0.000 0.209 85 D C 0.156 176.575 176.300 0.198 0.000 0.970 85 D CA 1.049 55.198 54.000 0.249 0.000 0.874 85 D CB 1.123 42.067 40.800 0.240 0.000 0.982 85 D HN 0.358 nan 8.370 nan 0.000 0.504 86 I N 1.423 122.057 120.570 0.106 0.000 2.499 86 I HA 0.207 4.372 4.170 -0.009 0.000 0.288 86 I C -1.267 174.865 176.117 0.026 0.000 1.048 86 I CA -0.831 60.506 61.300 0.062 0.000 1.062 86 I CB 2.836 40.876 38.000 0.067 0.000 1.238 86 I HN -0.221 nan 8.210 nan 0.000 0.426 87 L N 8.340 129.569 121.223 0.010 0.000 2.325 87 L HA 0.649 4.984 4.340 -0.009 0.000 0.281 87 L C -1.050 175.820 176.870 0.000 0.000 1.004 87 L CA -0.429 54.412 54.840 0.003 0.000 0.823 87 L CB 1.679 43.741 42.059 0.005 0.000 1.236 87 L HN 0.325 nan 8.230 nan 0.000 0.415 88 V N 4.886 124.798 119.914 -0.003 0.000 2.357 88 V HA 0.424 4.539 4.120 -0.009 0.000 0.284 88 V C -0.247 175.842 176.094 -0.009 0.000 1.018 88 V CA -0.581 61.717 62.300 -0.003 0.000 0.841 88 V CB 1.294 33.117 31.823 -0.000 0.000 0.991 88 V HN 0.793 nan 8.190 nan 0.000 0.437 89 N N 3.773 122.468 118.700 -0.010 0.000 2.500 89 N HA 0.267 5.002 4.740 -0.009 0.000 0.236 89 N C 0.657 176.154 175.510 -0.022 0.000 1.022 89 N CA -0.327 52.711 53.050 -0.020 0.000 0.935 89 N CB 0.689 39.163 38.487 -0.021 0.000 1.147 89 N HN 0.747 nan 8.380 nan 0.000 0.512 90 N N 1.918 120.606 118.700 -0.020 0.000 2.419 90 N HA 0.140 4.875 4.740 -0.009 0.000 0.216 90 N C -0.095 175.412 175.510 -0.006 0.000 1.118 90 N CA -0.187 52.858 53.050 -0.010 0.000 0.850 90 N CB 0.439 38.926 38.487 -0.001 0.000 1.292 90 N HN 0.451 nan 8.380 nan 0.000 0.467 91 A N -0.074 122.737 122.820 -0.015 0.000 2.540 91 A HA 0.546 4.861 4.320 -0.009 0.000 0.239 91 A C 0.534 178.123 177.584 0.008 0.000 1.061 91 A CA 0.670 52.703 52.037 -0.006 0.000 0.758 91 A CB -0.392 18.589 19.000 -0.031 0.000 0.991 91 A HN 0.443 nan 8.150 nan 0.000 0.502 92 G N 0.350 109.176 108.800 0.044 0.000 2.673 92 G HA2 0.613 4.568 3.960 -0.009 0.000 0.292 92 G HA3 0.613 4.568 3.960 -0.009 0.000 0.292 92 G C -0.876 174.100 174.900 0.125 0.000 1.450 92 G CA -0.091 45.055 45.100 0.077 0.000 0.837 92 G HN 1.498 nan 8.290 nan 0.000 0.505 93 I N -2.203 118.465 120.570 0.163 0.000 3.095 93 I HA 0.928 5.093 4.170 -0.009 0.000 0.310 93 I C -1.128 175.132 176.117 0.237 0.000 1.196 93 I CA -1.316 60.084 61.300 0.166 0.000 0.985 93 I CB 2.543 40.620 38.000 0.127 0.000 1.250 93 I HN 0.609 nan 8.210 nan 0.000 0.446 94 Q N 1.754 121.656 119.800 0.171 0.000 2.456 94 Q HA 0.602 4.937 4.340 -0.009 0.000 0.283 94 Q C -1.877 174.232 176.000 0.181 0.000 1.084 94 Q CA -0.463 55.424 55.803 0.140 0.000 0.801 94 Q CB 2.116 30.798 28.738 -0.093 0.000 1.434 94 Q HN 0.844 nan 8.270 nan 0.000 0.419 95 H N -0.525 118.601 119.070 0.092 0.000 3.029 95 H HA 0.599 5.150 4.556 -0.009 0.000 0.358 95 H C -1.610 173.724 175.328 0.011 0.000 1.129 95 H CA -0.313 55.732 56.048 -0.005 0.000 1.230 95 H CB 1.969 31.669 29.762 -0.103 0.000 1.827 95 H HN 0.632 nan 8.280 nan 0.000 0.530 96 T N 3.421 117.704 114.554 -0.451 0.000 2.779 96 T HA 0.828 5.173 4.350 -0.009 0.000 0.280 96 T C -1.028 173.500 174.700 -0.287 0.000 0.987 96 T CA 0.037 62.018 62.100 -0.199 0.000 0.966 96 T CB 0.959 69.741 68.868 -0.142 0.000 0.933 96 T HN 0.792 nan 8.240 nan 0.000 0.442 97 A N 2.930 125.746 122.820 -0.006 0.000 2.581 97 A HA 0.586 4.901 4.320 -0.009 0.000 0.294 97 A C -1.055 176.678 177.584 0.247 0.000 1.035 97 A CA -0.918 51.143 52.037 0.040 0.000 0.684 97 A CB 0.620 19.572 19.000 -0.080 0.000 1.282 97 A HN 0.754 nan 8.150 nan 0.000 0.417 98 L N 2.173 123.496 121.223 0.167 0.000 2.499 98 L HA 0.079 4.414 4.340 -0.009 0.000 0.281 98 L C 1.666 178.687 176.870 0.252 0.000 1.234 98 L CA 0.028 54.970 54.840 0.170 0.000 0.839 98 L CB 0.206 42.325 42.059 0.099 0.000 1.104 98 L HN 0.812 nan 8.230 nan 0.000 0.500 99 I N 1.094 121.774 120.570 0.184 0.000 2.163 99 I HA -0.281 3.884 4.170 -0.009 0.000 0.243 99 I C 2.435 178.631 176.117 0.132 0.000 1.085 99 I CA 1.452 62.839 61.300 0.145 0.000 1.347 99 I CB -0.309 37.706 38.000 0.025 0.000 1.044 99 I HN 0.830 nan 8.210 nan 0.000 0.408 100 E N 0.450 120.699 120.200 0.083 0.000 2.265 100 E HA -0.245 4.100 4.350 -0.009 0.000 0.196 100 E C 0.627 177.276 176.600 0.083 0.000 0.996 100 E CA 1.360 57.794 56.400 0.058 0.000 0.832 100 E CB -0.387 29.332 29.700 0.032 0.000 0.756 100 E HN 0.518 nan 8.360 nan 0.000 0.491 101 D N -0.184 120.290 120.400 0.122 0.000 2.369 101 D HA 0.100 4.734 4.640 -0.009 0.000 0.211 101 D C -0.574 175.812 176.300 0.145 0.000 1.077 101 D CA -0.141 53.923 54.000 0.107 0.000 0.842 101 D CB -0.268 40.580 40.800 0.081 0.000 0.947 101 D HN 0.088 nan 8.370 nan 0.000 0.509 102 F N 2.589 122.584 119.950 0.075 0.000 2.444 102 F HA 0.248 4.771 4.527 -0.008 0.000 0.360 102 F C -1.873 173.967 175.800 0.067 0.000 1.106 102 F CA -2.139 55.932 58.000 0.119 0.000 1.170 102 F CB 0.825 39.915 39.000 0.150 0.000 1.113 102 F HN -0.248 nan 8.300 nan 0.000 0.521 103 P HA 0.064 nan 4.420 nan 0.000 0.267 103 P C 0.617 178.039 177.300 0.202 0.000 1.205 103 P CA 0.104 63.239 63.100 0.059 0.000 0.765 103 P CB 0.859 32.495 31.700 -0.107 0.000 0.828 104 T N 1.247 115.892 114.554 0.152 0.000 2.737 104 T HA -0.190 4.155 4.350 -0.009 0.000 0.269 104 T C 1.428 176.253 174.700 0.208 0.000 1.040 104 T CA 1.494 63.700 62.100 0.178 0.000 1.142 104 T CB -0.323 68.594 68.868 0.083 0.000 0.861 104 T HN 0.549 nan 8.240 nan 0.000 0.456 105 E N 0.291 120.560 120.200 0.115 0.000 2.153 105 E HA -0.120 4.225 4.350 -0.009 0.000 0.194 105 E C 2.385 179.040 176.600 0.091 0.000 0.988 105 E CA 0.743 57.194 56.400 0.085 0.000 0.811 105 E CB 0.092 29.810 29.700 0.030 0.000 0.746 105 E HN 0.284 nan 8.360 nan 0.000 0.466 106 K N 0.382 120.826 120.400 0.073 0.000 2.062 106 K HA -0.128 4.187 4.320 -0.009 0.000 0.205 106 K C 1.826 178.613 176.600 0.312 0.000 1.051 106 K CA 0.606 56.929 56.287 0.060 0.000 0.941 106 K CB -0.589 31.728 32.500 -0.305 0.000 0.719 106 K HN 0.360 nan 8.250 nan 0.000 0.440 107 W N 3.210 124.690 121.300 0.300 0.000 2.317 107 W HA -0.272 4.383 4.660 -0.009 0.000 0.318 107 W C 0.942 177.510 176.519 0.082 0.000 1.227 107 W CA 1.885 59.332 57.345 0.170 0.000 1.269 107 W CB -0.252 29.244 29.460 0.060 0.000 1.155 107 W HN 0.105 nan 8.180 nan 0.000 0.484 108 D N 0.358 120.899 120.400 0.235 0.000 2.144 108 D HA -0.113 4.521 4.640 -0.009 0.000 0.200 108 D C 2.371 178.673 176.300 0.002 0.000 0.978 108 D CA 1.966 56.028 54.000 0.104 0.000 0.833 108 D CB -0.830 40.069 40.800 0.165 0.000 0.961 108 D HN 0.198 nan 8.370 nan 0.000 0.470 109 A N 0.625 123.467 122.820 0.037 0.000 1.902 109 A HA -0.133 4.182 4.320 -0.009 0.000 0.217 109 A C 2.356 179.935 177.584 -0.009 0.000 1.181 109 A CA 0.908 52.960 52.037 0.025 0.000 0.623 109 A CB -0.648 18.379 19.000 0.045 0.000 0.818 109 A HN 0.186 nan 8.150 nan 0.000 0.443 110 I N -1.093 119.458 120.570 -0.033 0.000 2.233 110 I HA -0.192 3.972 4.170 -0.009 0.000 0.243 110 I C 2.238 178.247 176.117 -0.179 0.000 1.093 110 I CA 0.726 61.991 61.300 -0.059 0.000 1.380 110 I CB -0.218 37.780 38.000 -0.002 0.000 1.067 110 I HN 0.216 nan 8.210 nan 0.000 0.413 111 L N 0.690 121.723 121.223 -0.317 0.000 2.046 111 L HA -0.175 4.159 4.340 -0.009 0.000 0.208 111 L C 2.624 179.399 176.870 -0.158 0.000 1.077 111 L CA 2.099 56.748 54.840 -0.319 0.000 0.747 111 L CB -1.010 40.797 42.059 -0.419 0.000 0.896 111 L HN 0.205 nan 8.230 nan 0.000 0.432 112 A N -1.298 121.468 122.820 -0.090 0.000 1.898 112 A HA -0.159 4.156 4.320 -0.009 0.000 0.216 112 A C 2.206 179.783 177.584 -0.012 0.000 1.181 112 A CA 1.875 53.901 52.037 -0.019 0.000 0.620 112 A CB -0.617 18.390 19.000 0.011 0.000 0.819 112 A HN 0.342 nan 8.150 nan 0.000 0.442 113 L N -0.548 120.661 121.223 -0.025 0.000 2.200 113 L HA 0.128 4.463 4.340 -0.009 0.000 0.200 113 L C 1.436 178.278 176.870 -0.047 0.000 1.072 113 L CA 1.801 56.633 54.840 -0.015 0.000 0.787 113 L CB -0.520 41.546 42.059 0.011 0.000 0.957 113 L HN 0.256 nan 8.230 nan 0.000 0.459 114 N N -0.840 117.813 118.700 -0.078 0.000 2.409 114 N HA -0.046 4.688 4.740 -0.009 0.000 0.179 114 N C 1.326 176.745 175.510 -0.152 0.000 1.032 114 N CA 1.268 54.246 53.050 -0.121 0.000 0.898 114 N CB 0.154 38.536 38.487 -0.175 0.000 0.971 114 N HN 0.335 nan 8.380 nan 0.000 0.441 115 L N -1.104 120.027 121.223 -0.154 0.000 2.666 115 L HA 0.330 4.665 4.340 -0.009 0.000 0.184 115 L C 1.674 178.433 176.870 -0.186 0.000 1.092 115 L CA 0.987 55.717 54.840 -0.183 0.000 0.857 115 L CB -0.729 41.215 42.059 -0.192 0.000 1.281 115 L HN -0.162 nan 8.230 nan 0.000 0.489 116 S N 0.598 116.231 115.700 -0.113 0.000 2.399 116 S HA -0.064 4.401 4.470 -0.009 0.000 0.231 116 S C 2.002 176.626 174.600 0.040 0.000 1.022 116 S CA 1.120 59.297 58.200 -0.037 0.000 0.983 116 S CB -0.498 62.746 63.200 0.074 0.000 0.803 116 S HN 0.600 nan 8.310 nan 0.000 0.480 117 A N 1.063 123.902 122.820 0.031 0.000 1.972 117 A HA -0.026 4.289 4.320 -0.009 0.000 0.219 117 A C 2.258 179.811 177.584 -0.052 0.000 1.169 117 A CA 1.218 53.279 52.037 0.038 0.000 0.635 117 A CB -0.715 18.286 19.000 0.001 0.000 0.810 117 A HN 0.357 nan 8.150 nan 0.000 0.446 118 V N -0.921 118.910 119.914 -0.140 0.000 2.358 118 V HA -0.232 3.883 4.120 -0.009 0.000 0.246 118 V C 2.251 178.143 176.094 -0.337 0.000 1.047 118 V CA 2.034 64.214 62.300 -0.200 0.000 1.035 118 V CB -1.034 30.644 31.823 -0.241 0.000 0.658 118 V HN 0.673 nan 8.190 nan 0.000 0.452 119 F N 1.097 120.593 119.950 -0.757 0.000 2.069 119 F HA -0.226 4.295 4.527 -0.010 0.000 0.298 119 F C 2.565 178.181 175.800 -0.307 0.000 1.113 119 F CA 2.096 59.623 58.000 -0.789 0.000 1.214 119 F CB -0.812 37.730 39.000 -0.763 0.000 0.978 119 F HN 0.243 nan 8.300 nan 0.000 0.474 120 H N -0.192 118.599 119.070 -0.465 0.000 2.353 120 H HA -0.032 4.519 4.556 -0.008 0.000 0.300 120 H C 2.518 177.659 175.328 -0.311 0.000 1.090 120 H CA 1.385 57.120 56.048 -0.520 0.000 1.327 120 H CB -1.128 28.482 29.762 -0.252 0.000 1.383 120 H HN 0.465 nan 8.280 nan 0.000 0.508 121 G N 0.005 108.759 108.800 -0.077 0.000 2.404 121 G HA2 -0.235 3.720 3.960 -0.009 0.000 0.215 121 G HA3 -0.235 3.720 3.960 -0.009 0.000 0.215 121 G C 1.839 176.721 174.900 -0.031 0.000 1.174 121 G CA 1.370 46.444 45.100 -0.044 0.000 0.780 121 G HN 0.343 nan 8.290 nan 0.000 0.537 122 T N 1.835 116.384 114.554 -0.008 0.000 2.684 122 T HA -0.053 4.292 4.350 -0.009 0.000 0.267 122 T C 2.819 177.532 174.700 0.021 0.000 1.036 122 T CA 1.690 63.838 62.100 0.079 0.000 1.148 122 T CB -0.464 68.593 68.868 0.315 0.000 0.863 122 T HN 0.372 nan 8.240 nan 0.000 0.436 123 A N 1.372 124.141 122.820 -0.086 0.000 1.940 123 A HA 0.094 4.409 4.320 -0.009 0.000 0.219 123 A C 2.595 180.127 177.584 -0.087 0.000 1.176 123 A CA 1.936 53.894 52.037 -0.132 0.000 0.631 123 A CB -1.013 17.744 19.000 -0.405 0.000 0.814 123 A HN 0.530 nan 8.150 nan 0.000 0.446 124 A N -0.736 122.041 122.820 -0.072 0.000 1.968 124 A HA 0.335 4.650 4.320 -0.009 0.000 0.217 124 A C 2.363 179.987 177.584 0.068 0.000 1.169 124 A CA 1.643 53.673 52.037 -0.011 0.000 0.638 124 A CB -0.638 18.366 19.000 0.007 0.000 0.812 124 A HN 0.942 nan 8.150 nan 0.000 0.446 125 A N -0.370 122.490 122.820 0.066 0.000 1.935 125 A HA 0.186 4.500 4.320 -0.009 0.000 0.214 125 A C 2.056 179.691 177.584 0.084 0.000 1.178 125 A CA 0.867 52.980 52.037 0.126 0.000 0.640 125 A CB -0.462 18.578 19.000 0.066 0.000 0.825 125 A HN 0.412 nan 8.150 nan 0.000 0.447 126 L N -0.288 120.946 121.223 0.018 0.000 2.043 126 L HA -0.155 4.180 4.340 -0.009 0.000 0.212 126 L C -0.491 176.355 176.870 -0.040 0.000 1.075 126 L CA 1.708 56.541 54.840 -0.011 0.000 0.752 126 L CB -1.422 40.626 42.059 -0.019 0.000 0.891 126 L HN 0.246 nan 8.230 nan 0.000 0.432 127 P HA -0.159 nan 4.420 nan 0.000 0.216 127 P C 1.369 178.579 177.300 -0.150 0.000 1.150 127 P CA 1.363 64.365 63.100 -0.163 0.000 0.837 127 P CB -0.121 31.418 31.700 -0.268 0.000 0.786 128 H N -1.369 117.698 119.070 -0.004 0.000 2.326 128 H HA 0.011 4.562 4.556 -0.008 0.000 0.301 128 H C 2.037 177.371 175.328 0.011 0.000 1.081 128 H CA 1.379 57.429 56.048 0.003 0.000 1.334 128 H CB -0.905 28.859 29.762 0.003 0.000 1.385 128 H HN 0.180 nan 8.280 nan 0.000 0.504 129 M N 0.614 120.290 119.600 0.127 0.000 2.117 129 M HA -0.154 4.321 4.480 -0.009 0.000 0.262 129 M C 2.295 178.616 176.300 0.036 0.000 1.065 129 M CA 1.518 56.859 55.300 0.069 0.000 1.114 129 M CB -0.137 32.472 32.600 0.016 0.000 1.361 129 M HN 0.124 nan 8.290 nan 0.000 0.408 130 K N 0.330 120.735 120.400 0.009 0.000 2.057 130 K HA -0.140 4.175 4.320 -0.009 0.000 0.207 130 K C 1.945 178.552 176.600 0.013 0.000 1.049 130 K CA 1.262 57.547 56.287 -0.003 0.000 0.931 130 K CB -0.135 32.352 32.500 -0.021 0.000 0.714 130 K HN 0.315 nan 8.250 nan 0.000 0.440 131 K N 0.970 121.382 120.400 0.020 0.000 2.097 131 K HA -0.160 4.155 4.320 -0.009 0.000 0.205 131 K C 2.110 178.739 176.600 0.048 0.000 1.050 131 K CA 1.305 57.609 56.287 0.029 0.000 0.938 131 K CB 0.022 32.542 32.500 0.033 0.000 0.718 131 K HN 0.193 nan 8.250 nan 0.000 0.442 132 Q N -0.562 119.281 119.800 0.072 0.000 2.297 132 Q HA -0.015 4.320 4.340 -0.009 0.000 0.204 132 Q C 1.065 177.124 176.000 0.099 0.000 0.962 132 Q CA 0.791 56.648 55.803 0.090 0.000 0.879 132 Q CB 0.253 29.068 28.738 0.128 0.000 0.947 132 Q HN 0.522 nan 8.270 nan 0.000 0.462 133 G N 0.759 109.607 108.800 0.080 0.000 2.168 133 G HA2 -0.313 3.642 3.960 -0.009 0.000 0.257 133 G HA3 -0.313 3.642 3.960 -0.009 0.000 0.257 133 G C -0.346 174.643 174.900 0.148 0.000 0.997 133 G CA 0.532 45.680 45.100 0.080 0.000 0.708 133 G HN 0.341 nan 8.290 nan 0.000 0.520 134 F N -0.371 119.574 119.950 -0.007 0.000 2.615 134 F HA 0.615 5.137 4.527 -0.008 0.000 0.312 134 F C 0.024 175.819 175.800 -0.010 0.000 1.119 134 F CA 0.242 58.234 58.000 -0.013 0.000 0.979 134 F CB 1.741 40.732 39.000 -0.015 0.000 1.266 134 F HN 0.606 nan 8.300 nan 0.000 0.444 135 G N 4.513 112.836 108.800 -0.796 0.000 2.667 135 G HA2 0.591 4.546 3.960 -0.009 0.000 0.294 135 G HA3 0.591 4.546 3.960 -0.009 0.000 0.294 135 G C -2.313 172.214 174.900 -0.623 0.000 1.467 135 G CA -1.046 43.757 45.100 -0.495 0.000 0.852 135 G HN 0.504 nan 8.290 nan 0.000 0.521 136 R N 0.897 121.206 120.500 -0.319 0.000 2.502 136 R HA 0.408 4.743 4.340 -0.009 0.000 0.298 136 R C -0.924 175.317 176.300 -0.098 0.000 1.018 136 R CA -0.650 55.321 56.100 -0.216 0.000 0.899 136 R CB 1.757 31.975 30.300 -0.136 0.000 1.181 136 R HN 0.511 nan 8.270 nan 0.000 0.444 137 I N 4.740 125.260 120.570 -0.085 0.000 2.321 137 I HA 0.425 4.590 4.170 -0.009 0.000 0.291 137 I C 0.185 176.285 176.117 -0.028 0.000 0.998 137 I CA -0.496 60.784 61.300 -0.034 0.000 1.227 137 I CB 1.242 39.234 38.000 -0.012 0.000 1.368 137 I HN 0.370 nan 8.210 nan 0.000 0.466 138 I N 6.408 126.970 120.570 -0.013 0.000 2.420 138 I HA 0.293 4.457 4.170 -0.009 0.000 0.282 138 I C -0.604 175.512 176.117 -0.002 0.000 1.019 138 I CA -0.350 60.944 61.300 -0.010 0.000 1.130 138 I CB 1.003 38.998 38.000 -0.009 0.000 1.262 138 I HN 0.563 nan 8.210 nan 0.000 0.454 139 N N 6.733 125.433 118.700 0.000 0.000 2.426 139 N HA 0.424 5.159 4.740 -0.009 0.000 0.275 139 N C -0.734 174.765 175.510 -0.018 0.000 1.019 139 N CA -0.757 52.291 53.050 -0.002 0.000 0.941 139 N CB 1.725 40.223 38.487 0.017 0.000 1.123 139 N HN 0.355 nan 8.380 nan 0.000 0.486 140 I N 2.768 123.324 120.570 -0.024 0.000 2.281 140 I HA 0.207 4.372 4.170 -0.009 0.000 0.293 140 I C 0.927 177.012 176.117 -0.053 0.000 1.085 140 I CA -0.003 61.281 61.300 -0.027 0.000 1.257 140 I CB -0.333 37.661 38.000 -0.009 0.000 1.430 140 I HN 0.619 nan 8.210 nan 0.000 0.489 141 A N 5.112 127.888 122.820 -0.074 0.000 3.750 141 A HA 0.761 5.076 4.320 -0.009 0.000 0.188 141 A C 0.528 178.039 177.584 -0.121 0.000 1.870 141 A CA 0.130 52.095 52.037 -0.119 0.000 1.748 141 A CB 0.504 19.428 19.000 -0.127 0.000 1.266 141 A HN 0.596 nan 8.150 nan 0.000 0.382 142 S N -5.107 110.500 115.700 -0.155 0.000 2.645 142 S HA 0.444 4.908 4.470 -0.009 0.000 0.268 142 S C 0.460 174.869 174.600 -0.318 0.000 1.110 142 S CA 0.597 58.687 58.200 -0.183 0.000 0.823 142 S CB 0.408 63.587 63.200 -0.035 0.000 1.091 142 S HN 1.796 nan 8.310 nan 0.000 0.466 143 A N 1.076 123.546 122.820 -0.583 0.000 1.986 143 A HA -0.072 4.242 4.320 -0.009 0.000 0.220 143 A C 1.339 178.575 177.584 -0.580 0.000 1.171 143 A CA 2.152 53.693 52.037 -0.827 0.000 0.640 143 A CB -1.266 16.651 19.000 -1.804 0.000 0.811 143 A HN 0.902 nan 8.150 nan 0.000 0.451 144 H N -1.256 117.636 119.070 -0.297 0.000 2.556 144 H HA 0.123 4.673 4.556 -0.009 0.000 0.268 144 H C 1.962 177.270 175.328 -0.033 0.000 0.996 144 H CA 0.063 56.094 56.048 -0.029 0.000 1.157 144 H CB 0.136 30.002 29.762 0.173 0.000 1.355 144 H HN 0.527 nan 8.280 nan 0.000 0.597 145 G N -0.424 108.291 108.800 -0.142 0.000 2.880 145 G HA2 0.002 3.956 3.960 -0.009 0.000 0.209 145 G HA3 0.002 3.956 3.960 -0.009 0.000 0.209 145 G C 1.089 175.501 174.900 -0.812 0.000 1.157 145 G CA 0.107 44.974 45.100 -0.389 0.000 0.779 145 G HN 0.303 nan 8.290 nan 0.000 0.539 146 L N -0.471 120.470 121.223 -0.471 0.000 2.685 146 L HA 0.301 4.636 4.340 -0.009 0.000 0.235 146 L C 0.465 177.328 176.870 -0.012 0.000 1.070 146 L CA 0.028 54.681 54.840 -0.311 0.000 0.888 146 L CB 0.811 42.758 42.059 -0.185 0.000 1.203 146 L HN 0.120 nan 8.230 nan 0.000 0.499 147 V N -3.786 116.204 119.914 0.128 0.000 3.182 147 V HA 0.938 5.053 4.120 -0.009 0.000 0.308 147 V C -0.829 175.523 176.094 0.431 0.000 1.240 147 V CA -0.767 61.700 62.300 0.278 0.000 1.063 147 V CB 1.609 33.575 31.823 0.238 0.000 1.076 147 V HN -0.066 nan 8.190 nan 0.000 0.446 148 A N 0.537 123.576 122.820 0.365 0.000 2.350 148 A HA 0.968 5.283 4.320 -0.009 0.000 0.318 148 A C -0.173 177.623 177.584 0.355 0.000 1.132 148 A CA -0.580 51.650 52.037 0.321 0.000 0.811 148 A CB 1.729 20.812 19.000 0.138 0.000 1.313 148 A HN 1.151 nan 8.150 nan 0.000 0.454 149 S N -0.317 115.491 115.700 0.180 0.000 2.568 149 S HA 0.699 5.164 4.470 -0.009 0.000 0.293 149 S C 0.166 174.798 174.600 0.053 0.000 1.089 149 S CA -0.087 58.209 58.200 0.161 0.000 0.945 149 S CB 1.711 65.045 63.200 0.222 0.000 1.077 149 S HN 1.447 nan 8.310 nan 0.000 0.485 150 A N 2.169 125.032 122.820 0.071 0.000 2.520 150 A HA 0.415 4.730 4.320 -0.009 0.000 0.235 150 A C 0.740 178.359 177.584 0.060 0.000 1.065 150 A CA -0.017 52.056 52.037 0.060 0.000 0.764 150 A CB -0.394 18.642 19.000 0.059 0.000 1.002 150 A HN 0.985 nan 8.150 nan 0.000 0.502 151 N N -0.460 118.290 118.700 0.084 0.000 2.948 151 N HA -0.137 4.597 4.740 -0.009 0.000 0.239 151 N C -0.176 175.443 175.510 0.181 0.000 0.954 151 N CA 1.867 54.995 53.050 0.130 0.000 0.941 151 N CB -1.109 37.431 38.487 0.087 0.000 1.101 151 N HN 0.817 nan 8.380 nan 0.000 0.579 152 K N 0.257 120.725 120.400 0.113 0.000 2.896 152 K HA 0.243 4.558 4.320 -0.009 0.000 0.210 152 K C 1.189 177.842 176.600 0.089 0.000 1.116 152 K CA 0.453 56.809 56.287 0.114 0.000 1.050 152 K CB 0.553 33.000 32.500 -0.089 0.000 0.812 152 K HN 0.279 nan 8.250 nan 0.000 0.462 153 S N 0.227 115.959 115.700 0.053 0.000 2.359 153 S HA -0.241 4.224 4.470 -0.009 0.000 0.224 153 S C 2.205 176.781 174.600 -0.041 0.000 1.035 153 S CA 1.275 59.462 58.200 -0.021 0.000 1.018 153 S CB -0.188 62.975 63.200 -0.063 0.000 0.876 153 S HN 0.359 nan 8.310 nan 0.000 0.448 154 A N 0.420 123.098 122.820 -0.237 0.000 1.930 154 A HA 0.026 4.341 4.320 -0.009 0.000 0.217 154 A C 2.087 179.545 177.584 -0.209 0.000 1.175 154 A CA 1.408 53.206 52.037 -0.399 0.000 0.627 154 A CB -1.121 17.656 19.000 -0.372 0.000 0.815 154 A HN 0.665 nan 8.150 nan 0.000 0.443 155 Y N 0.350 120.586 120.300 -0.107 0.000 2.184 155 Y HA -0.134 4.411 4.550 -0.008 0.000 0.290 155 Y C 2.383 178.250 175.900 -0.056 0.000 1.129 155 Y CA 1.896 59.959 58.100 -0.062 0.000 1.144 155 Y CB -0.158 38.298 38.460 -0.006 0.000 0.995 155 Y HN 0.068 nan 8.280 nan 0.000 0.513 156 V N 0.593 120.573 119.914 0.110 0.000 2.287 156 V HA -0.372 3.743 4.120 -0.009 0.000 0.248 156 V C 2.667 178.780 176.094 0.033 0.000 1.053 156 V CA 1.887 64.243 62.300 0.092 0.000 1.027 156 V CB -1.673 30.176 31.823 0.042 0.000 0.646 156 V HN 0.571 nan 8.190 nan 0.000 0.447 157 A N 0.105 122.886 122.820 -0.066 0.000 1.873 157 A HA -0.204 4.111 4.320 -0.009 0.000 0.218 157 A C 2.428 179.947 177.584 -0.108 0.000 1.193 157 A CA 2.572 54.559 52.037 -0.085 0.000 0.629 157 A CB -0.947 18.012 19.000 -0.069 0.000 0.826 157 A HN 0.611 nan 8.150 nan 0.000 0.447 158 A N -0.945 121.741 122.820 -0.224 0.000 1.898 158 A HA -0.101 4.213 4.320 -0.009 0.000 0.216 158 A C 2.098 179.570 177.584 -0.186 0.000 1.181 158 A CA 1.760 53.654 52.037 -0.239 0.000 0.620 158 A CB -0.308 18.505 19.000 -0.311 0.000 0.819 158 A HN 0.343 nan 8.150 nan 0.000 0.442 159 K N -0.560 119.708 120.400 -0.220 0.000 2.057 159 K HA -0.110 4.205 4.320 -0.009 0.000 0.206 159 K C 1.808 178.351 176.600 -0.094 0.000 1.050 159 K CA 1.660 57.821 56.287 -0.211 0.000 0.935 159 K CB -0.696 31.624 32.500 -0.300 0.000 0.715 159 K HN 0.674 nan 8.250 nan 0.000 0.439 160 H N -0.134 118.874 119.070 -0.103 0.000 2.352 160 H HA -0.088 4.463 4.556 -0.009 0.000 0.299 160 H C 2.067 177.368 175.328 -0.044 0.000 1.097 160 H CA 1.942 57.958 56.048 -0.054 0.000 1.311 160 H CB -0.522 29.223 29.762 -0.029 0.000 1.377 160 H HN 0.381 nan 8.280 nan 0.000 0.504 161 G N -0.327 108.509 108.800 0.060 0.000 2.422 161 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.218 161 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.218 161 G C 1.857 176.779 174.900 0.036 0.000 1.146 161 G CA 1.107 46.223 45.100 0.028 0.000 0.769 161 G HN 0.309 nan 8.290 nan 0.000 0.547 162 V N 0.542 120.446 119.914 -0.016 0.000 2.343 162 V HA -0.182 3.933 4.120 -0.009 0.000 0.247 162 V C 3.037 179.160 176.094 0.049 0.000 1.051 162 V CA 1.516 63.822 62.300 0.010 0.000 1.036 162 V CB -0.386 31.398 31.823 -0.066 0.000 0.654 162 V HN 0.254 nan 8.190 nan 0.000 0.451 163 V N 0.885 120.787 119.914 -0.020 0.000 2.287 163 V HA -0.214 3.901 4.120 -0.009 0.000 0.248 163 V C 2.606 178.700 176.094 0.000 0.000 1.053 163 V CA 2.315 64.592 62.300 -0.038 0.000 1.027 163 V CB -1.383 30.369 31.823 -0.117 0.000 0.646 163 V HN 0.618 nan 8.190 nan 0.000 0.447 164 G N -1.302 107.514 108.800 0.025 0.000 2.402 164 G HA2 -0.283 3.672 3.960 -0.009 0.000 0.216 164 G HA3 -0.283 3.672 3.960 -0.009 0.000 0.216 164 G C 1.559 176.477 174.900 0.031 0.000 1.162 164 G CA 0.792 45.907 45.100 0.024 0.000 0.777 164 G HN 0.479 nan 8.290 nan 0.000 0.539 165 F N 2.193 122.119 119.950 -0.041 0.000 2.171 165 F HA -0.074 4.451 4.527 -0.004 0.000 0.300 165 F C 2.805 178.588 175.800 -0.028 0.000 1.090 165 F CA 1.950 59.930 58.000 -0.033 0.000 1.293 165 F CB -0.350 38.633 39.000 -0.028 0.000 1.013 165 F HN 0.097 nan 8.300 nan 0.000 0.486 166 T N 0.619 115.214 114.554 0.069 0.000 2.684 166 T HA -0.230 4.115 4.350 -0.009 0.000 0.267 166 T C 1.890 176.524 174.700 -0.110 0.000 1.036 166 T CA 1.962 64.056 62.100 -0.011 0.000 1.148 166 T CB -0.246 68.632 68.868 0.017 0.000 0.863 166 T HN 0.261 nan 8.240 nan 0.000 0.436 167 K N 0.549 120.892 120.400 -0.095 0.000 2.032 167 K HA -0.071 4.244 4.320 -0.009 0.000 0.209 167 K C 2.338 178.851 176.600 -0.145 0.000 1.048 167 K CA 1.137 57.365 56.287 -0.100 0.000 0.927 167 K CB -0.546 31.913 32.500 -0.070 0.000 0.712 167 K HN 0.154 nan 8.250 nan 0.000 0.441 168 V N 1.418 121.208 119.914 -0.207 0.000 2.295 168 V HA -0.259 3.855 4.120 -0.009 0.000 0.246 168 V C 2.174 178.098 176.094 -0.282 0.000 1.049 168 V CA 2.223 64.375 62.300 -0.245 0.000 1.024 168 V CB -0.832 30.801 31.823 -0.316 0.000 0.648 168 V HN 0.407 nan 8.190 nan 0.000 0.447 169 T N 0.637 114.951 114.554 -0.400 0.000 2.699 169 T HA -0.241 4.103 4.350 -0.009 0.000 0.268 169 T C 2.060 176.655 174.700 -0.176 0.000 1.036 169 T CA 1.832 63.748 62.100 -0.306 0.000 1.147 169 T CB -0.498 68.206 68.868 -0.273 0.000 0.862 169 T HN 0.595 nan 8.240 nan 0.000 0.446 170 A N 1.041 123.771 122.820 -0.151 0.000 1.902 170 A HA 0.035 4.350 4.320 -0.009 0.000 0.217 170 A C 2.313 179.837 177.584 -0.100 0.000 1.181 170 A CA 1.182 53.153 52.037 -0.111 0.000 0.623 170 A CB -0.761 18.183 19.000 -0.093 0.000 0.818 170 A HN 0.490 nan 8.150 nan 0.000 0.443 171 L N -0.889 120.271 121.223 -0.104 0.000 2.156 171 L HA -0.129 4.206 4.340 -0.009 0.000 0.208 171 L C 2.407 179.228 176.870 -0.081 0.000 1.095 171 L CA 1.222 56.011 54.840 -0.085 0.000 0.770 171 L CB -0.509 41.502 42.059 -0.081 0.000 0.914 171 L HN 0.452 nan 8.230 nan 0.000 0.439 172 E N -0.461 119.681 120.200 -0.098 0.000 2.274 172 E HA -0.140 4.205 4.350 -0.009 0.000 0.194 172 E C 1.594 178.151 176.600 -0.071 0.000 0.996 172 E CA 1.568 57.919 56.400 -0.082 0.000 0.840 172 E CB 0.082 29.728 29.700 -0.091 0.000 0.772 172 E HN 0.539 nan 8.360 nan 0.000 0.491 173 T N -2.352 112.154 114.554 -0.079 0.000 3.044 173 T HA 0.424 4.769 4.350 -0.009 0.000 0.260 173 T C 0.612 175.270 174.700 -0.070 0.000 1.019 173 T CA -0.181 61.875 62.100 -0.074 0.000 0.921 173 T CB 0.502 69.318 68.868 -0.086 0.000 1.053 173 T HN 0.067 nan 8.240 nan 0.000 0.533 174 A N 0.820 123.601 122.820 -0.066 0.000 2.548 174 A HA 0.531 4.846 4.320 -0.009 0.000 0.247 174 A C 1.738 179.293 177.584 -0.049 0.000 1.067 174 A CA 0.433 52.434 52.037 -0.060 0.000 0.757 174 A CB -1.070 17.898 19.000 -0.053 0.000 0.996 174 A HN 1.497 nan 8.150 nan 0.000 0.504 175 G N 1.433 110.204 108.800 -0.048 0.000 2.199 175 G HA2 -0.270 3.685 3.960 -0.009 0.000 0.254 175 G HA3 -0.270 3.685 3.960 -0.009 0.000 0.254 175 G C 0.580 175.459 174.900 -0.034 0.000 0.982 175 G CA 0.630 45.708 45.100 -0.036 0.000 0.632 175 G HN 0.823 nan 8.290 nan 0.000 0.529 176 Q N -0.084 119.689 119.800 -0.045 0.000 2.246 176 Q HA 0.419 4.754 4.340 -0.009 0.000 0.202 176 Q C 1.751 177.724 176.000 -0.044 0.000 0.883 176 Q CA 0.468 56.248 55.803 -0.039 0.000 0.952 176 Q CB 0.485 29.198 28.738 -0.042 0.000 1.078 176 Q HN 1.500 nan 8.270 nan 0.000 0.493 177 G N 1.320 110.086 108.800 -0.057 0.000 2.143 177 G HA2 -0.261 3.694 3.960 -0.009 0.000 0.249 177 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.249 177 G C -0.002 174.767 174.900 -0.219 0.000 0.981 177 G CA -0.091 44.967 45.100 -0.071 0.000 0.665 177 G HN 0.341 nan 8.290 nan 0.000 0.528 178 I N 1.106 121.553 120.570 -0.205 0.000 2.545 178 I HA 0.616 4.780 4.170 -0.009 0.000 0.292 178 I C 0.377 176.368 176.117 -0.210 0.000 1.040 178 I CA -0.368 60.774 61.300 -0.264 0.000 1.068 178 I CB 2.448 40.345 38.000 -0.172 0.000 1.251 178 I HN 0.255 nan 8.210 nan 0.000 0.424 179 T N 2.198 116.611 114.554 -0.234 0.000 2.924 179 T HA 0.919 5.263 4.350 -0.009 0.000 0.291 179 T C -0.787 173.830 174.700 -0.138 0.000 1.045 179 T CA -0.889 61.111 62.100 -0.166 0.000 1.015 179 T CB 2.190 70.961 68.868 -0.162 0.000 1.103 179 T HN 0.735 nan 8.240 nan 0.000 0.496 180 A N 2.241 124.998 122.820 -0.104 0.000 2.408 180 A HA 0.776 5.091 4.320 -0.009 0.000 0.295 180 A C -0.860 176.688 177.584 -0.060 0.000 1.040 180 A CA -0.869 51.123 52.037 -0.075 0.000 0.707 180 A CB 1.001 19.959 19.000 -0.071 0.000 1.235 180 A HN 0.813 nan 8.150 nan 0.000 0.418 181 N N 0.015 118.689 118.700 -0.043 0.000 2.525 181 N HA 0.741 5.476 4.740 -0.009 0.000 0.270 181 N C -1.035 174.463 175.510 -0.020 0.000 1.321 181 N CA -0.366 52.664 53.050 -0.033 0.000 0.797 181 N CB 2.476 40.943 38.487 -0.033 0.000 1.529 181 N HN 0.871 nan 8.380 nan 0.000 0.491 182 A N 1.210 124.017 122.820 -0.022 0.000 2.304 182 A HA 0.602 4.917 4.320 -0.009 0.000 0.314 182 A C -0.186 177.380 177.584 -0.030 0.000 1.187 182 A CA -0.584 51.437 52.037 -0.027 0.000 0.810 182 A CB 0.235 19.211 19.000 -0.041 0.000 1.183 182 A HN 0.594 nan 8.150 nan 0.000 0.487 183 I N 1.480 122.037 120.570 -0.023 0.000 2.441 183 I HA 0.146 4.311 4.170 -0.009 0.000 0.287 183 I C -0.344 175.742 176.117 -0.052 0.000 1.049 183 I CA -0.063 61.225 61.300 -0.020 0.000 1.381 183 I CB 1.022 39.022 38.000 0.001 0.000 1.409 183 I HN 0.552 nan 8.210 nan 0.000 0.523 184 C N 7.965 127.221 119.300 -0.073 0.000 2.439 184 C HA 0.354 4.809 4.460 -0.009 0.000 0.298 184 C C -2.229 172.673 174.990 -0.148 0.000 1.094 184 C CA -1.590 57.349 59.018 -0.132 0.000 1.609 184 C CB -0.445 27.194 27.740 -0.169 0.000 1.723 184 C HN 0.465 nan 8.230 nan 0.000 0.423 185 P HA 0.301 nan 4.420 nan 0.000 0.275 185 P C 0.534 177.715 177.300 -0.198 0.000 1.228 185 P CA 0.558 63.606 63.100 -0.086 0.000 0.786 185 P CB 0.844 32.537 31.700 -0.011 0.000 0.927 186 G N 0.598 109.340 108.800 -0.097 0.000 2.783 186 G HA2 0.161 4.116 3.960 -0.009 0.000 0.182 186 G HA3 0.161 4.116 3.960 -0.009 0.000 0.182 186 G C -1.042 173.967 174.900 0.182 0.000 1.516 186 G CA -0.696 44.375 45.100 -0.049 0.000 1.079 186 G HN 0.397 nan 8.290 nan 0.000 0.573 187 W N -0.462 121.042 121.300 0.340 0.000 2.251 187 W HA 0.455 5.110 4.660 -0.008 0.000 0.327 187 W C -0.102 176.636 176.519 0.365 0.000 1.361 187 W CA -0.280 57.258 57.345 0.321 0.000 1.234 187 W CB 0.770 30.378 29.460 0.245 0.000 1.212 187 W HN 0.042 nan 8.180 nan 0.000 0.557 188 V N 4.114 124.397 119.914 0.615 0.000 2.628 188 V HA 0.355 4.470 4.120 -0.009 0.000 0.306 188 V C 0.249 176.552 176.094 0.347 0.000 1.045 188 V CA -1.521 61.041 62.300 0.437 0.000 0.905 188 V CB 1.854 33.818 31.823 0.236 0.000 0.997 188 V HN 0.453 nan 8.190 nan 0.000 0.436 189 R N 2.600 123.112 120.500 0.021 0.000 4.138 189 R HA 0.213 4.547 4.340 -0.009 0.000 0.206 189 R C 0.458 176.656 176.300 -0.170 0.000 1.667 189 R CA -0.135 55.704 56.100 -0.434 0.000 1.481 189 R CB -0.324 29.391 30.300 -0.974 0.000 1.388 189 R HN 0.974 nan 8.270 nan 0.000 0.776 190 T N -1.236 113.307 114.554 -0.017 0.000 2.816 190 T HA 0.234 4.579 4.350 -0.009 0.000 0.282 190 T C -1.395 173.299 174.700 -0.009 0.000 0.993 190 T CA -1.576 60.530 62.100 0.009 0.000 0.994 190 T CB 1.066 69.972 68.868 0.063 0.000 1.025 190 T HN 0.124 nan 8.240 nan 0.000 0.529 191 P HA -0.156 nan 4.420 nan 0.000 0.216 191 P C 2.145 179.457 177.300 0.021 0.000 1.154 191 P CA 1.830 64.931 63.100 0.002 0.000 0.865 191 P CB -0.731 30.976 31.700 0.012 0.000 0.789 192 L N 0.705 121.956 121.223 0.047 0.000 1.970 192 L HA -0.112 4.223 4.340 -0.009 0.000 0.212 192 L C 3.094 180.019 176.870 0.093 0.000 1.071 192 L CA 3.497 58.377 54.840 0.067 0.000 0.751 192 L CB -2.353 39.753 42.059 0.078 0.000 0.889 192 L HN 0.083 nan 8.230 nan 0.000 0.432 193 V N -0.773 119.226 119.914 0.140 0.000 2.392 193 V HA -0.328 3.786 4.120 -0.009 0.000 0.249 193 V C 2.476 178.608 176.094 0.063 0.000 1.059 193 V CA 3.314 65.734 62.300 0.199 0.000 1.051 193 V CB -0.780 31.246 31.823 0.337 0.000 0.658 193 V HN 0.721 nan 8.190 nan 0.000 0.455 194 E N 0.982 121.178 120.200 -0.006 0.000 2.085 194 E HA -0.179 4.166 4.350 -0.009 0.000 0.194 194 E C 2.322 178.917 176.600 -0.008 0.000 0.994 194 E CA 2.449 58.823 56.400 -0.043 0.000 0.801 194 E CB -0.393 29.273 29.700 -0.057 0.000 0.743 194 E HN 0.660 nan 8.360 nan 0.000 0.453 195 K N 0.478 120.887 120.400 0.014 0.000 2.063 195 K HA -0.226 4.089 4.320 -0.009 0.000 0.208 195 K C 2.159 178.773 176.600 0.024 0.000 1.048 195 K CA 1.945 58.244 56.287 0.019 0.000 0.928 195 K CB -0.991 31.525 32.500 0.026 0.000 0.713 195 K HN 0.425 nan 8.250 nan 0.000 0.442 196 Q N -0.595 119.231 119.800 0.044 0.000 2.079 196 Q HA 0.012 4.346 4.340 -0.009 0.000 0.200 196 Q C 2.619 178.628 176.000 0.014 0.000 0.974 196 Q CA 1.984 57.814 55.803 0.044 0.000 0.840 196 Q CB -0.663 28.128 28.738 0.088 0.000 0.898 196 Q HN 0.638 nan 8.270 nan 0.000 0.430 197 I N 0.404 120.976 120.570 0.003 0.000 2.252 197 I HA -0.179 3.986 4.170 -0.009 0.000 0.245 197 I C 2.599 178.709 176.117 -0.011 0.000 1.102 197 I CA 2.175 63.468 61.300 -0.012 0.000 1.385 197 I CB -2.013 35.979 38.000 -0.014 0.000 1.064 197 I HN 0.422 nan 8.210 nan 0.000 0.414 198 S N 0.904 116.599 115.700 -0.009 0.000 2.369 198 S HA 0.110 4.575 4.470 -0.009 0.000 0.225 198 S C 1.867 176.465 174.600 -0.004 0.000 1.043 198 S CA 2.010 60.206 58.200 -0.007 0.000 1.074 198 S CB -0.989 62.208 63.200 -0.004 0.000 0.962 198 S HN 1.772 nan 8.310 nan 0.000 0.433 206 V N -0.644 119.264 119.914 -0.010 0.000 3.130 206 V HA 0.912 5.027 4.120 -0.009 0.000 0.308 206 V C 0.250 176.339 176.094 -0.010 0.000 1.413 206 V CA -0.078 62.216 62.300 -0.010 0.000 1.053 206 V CB 0.629 32.445 31.823 -0.013 0.000 1.075 206 V HN 1.192 nan 8.190 nan 0.000 0.465 207 D N -0.054 120.341 120.400 -0.009 0.000 2.400 207 D HA 0.537 5.172 4.640 -0.009 0.000 0.238 207 D C 1.175 177.470 176.300 -0.008 0.000 1.157 207 D CA 1.416 55.412 54.000 -0.008 0.000 0.889 207 D CB 0.589 41.385 40.800 -0.007 0.000 1.199 207 D HN 1.871 nan 8.370 nan 0.000 0.436 208 Q N -0.682 119.114 119.800 -0.007 0.000 1.956 208 Q HA -0.026 4.309 4.340 -0.009 0.000 0.208 208 Q C 2.655 178.654 176.000 -0.001 0.000 0.998 208 Q CA 3.409 59.208 55.803 -0.007 0.000 0.855 208 Q CB -1.693 27.040 28.738 -0.009 0.000 0.928 208 Q HN 1.355 nan 8.270 nan 0.000 0.418 209 E N 0.095 120.297 120.200 0.004 0.000 2.331 209 E HA -0.117 4.227 4.350 -0.009 0.000 0.199 209 E C 2.076 178.679 176.600 0.005 0.000 1.008 209 E CA 1.698 58.107 56.400 0.015 0.000 0.843 209 E CB -1.176 28.533 29.700 0.016 0.000 0.761 209 E HN 0.750 nan 8.360 nan 0.000 0.507 210 T N -0.424 114.126 114.554 -0.006 0.000 2.896 210 T HA 0.218 4.563 4.350 -0.009 0.000 0.263 210 T C 2.411 177.095 174.700 -0.027 0.000 1.050 210 T CA 1.061 63.150 62.100 -0.017 0.000 1.140 210 T CB -0.195 68.664 68.868 -0.016 0.000 0.877 210 T HN 0.601 nan 8.240 nan 0.000 0.457 211 A N 1.472 124.278 122.820 -0.023 0.000 1.930 211 A HA 0.241 4.555 4.320 -0.009 0.000 0.217 211 A C 2.615 180.172 177.584 -0.045 0.000 1.175 211 A CA 1.663 53.681 52.037 -0.033 0.000 0.627 211 A CB -1.055 17.931 19.000 -0.023 0.000 0.815 211 A HN 0.473 nan 8.150 nan 0.000 0.443 212 A N -0.229 122.587 122.820 -0.007 0.000 1.873 212 A HA -0.115 4.199 4.320 -0.009 0.000 0.218 212 A C 2.498 180.028 177.584 -0.090 0.000 1.193 212 A CA 3.192 55.255 52.037 0.043 0.000 0.629 212 A CB -1.066 18.037 19.000 0.172 0.000 0.826 212 A HN 0.768 nan 8.150 nan 0.000 0.447 213 R N -1.380 119.070 120.500 -0.084 0.000 2.092 213 R HA 0.030 4.364 4.340 -0.009 0.000 0.231 213 R C 2.282 178.487 176.300 -0.157 0.000 1.119 213 R CA 2.493 58.512 56.100 -0.135 0.000 0.970 213 R CB -1.922 28.328 30.300 -0.083 0.000 0.864 213 R HN 0.863 nan 8.270 nan 0.000 0.440 214 E N 0.731 120.859 120.200 -0.121 0.000 2.051 214 E HA -0.011 4.334 4.350 -0.009 0.000 0.192 214 E C 2.103 178.609 176.600 -0.157 0.000 0.991 214 E CA 1.427 57.760 56.400 -0.113 0.000 0.799 214 E CB -0.660 28.995 29.700 -0.076 0.000 0.748 214 E HN 0.571 nan 8.360 nan 0.000 0.449 215 L N -0.296 120.804 121.223 -0.204 0.000 2.083 215 L HA 0.013 4.348 4.340 -0.009 0.000 0.209 215 L C 2.434 179.003 176.870 -0.502 0.000 1.083 215 L CA 1.553 56.208 54.840 -0.308 0.000 0.752 215 L CB -0.130 41.720 42.059 -0.348 0.000 0.899 215 L HN 0.367 nan 8.230 nan 0.000 0.433 216 L N -1.453 119.429 121.223 -0.568 0.000 2.313 216 L HA -0.085 4.250 4.340 -0.009 0.000 0.214 216 L C 2.621 179.289 176.870 -0.337 0.000 1.119 216 L CA 0.943 55.401 54.840 -0.638 0.000 0.809 216 L CB -0.564 41.093 42.059 -0.671 0.000 0.933 216 L HN 0.291 nan 8.230 nan 0.000 0.449 217 S N 0.043 115.591 115.700 -0.252 0.000 2.374 217 S HA -0.296 4.169 4.470 -0.009 0.000 0.227 217 S C 1.976 176.486 174.600 -0.150 0.000 1.037 217 S CA 1.940 60.039 58.200 -0.168 0.000 1.024 217 S CB -0.102 63.021 63.200 -0.129 0.000 0.861 217 S HN 0.511 nan 8.310 nan 0.000 0.456 218 E N -0.550 119.565 120.200 -0.141 0.000 2.077 218 E HA -0.135 4.210 4.350 -0.009 0.000 0.193 218 E C 1.551 178.019 176.600 -0.220 0.000 0.989 218 E CA 1.008 57.332 56.400 -0.127 0.000 0.800 218 E CB 0.108 29.767 29.700 -0.068 0.000 0.746 218 E HN 0.284 nan 8.360 nan 0.000 0.452 219 K N -0.590 119.618 120.400 -0.321 0.000 2.436 219 K HA 0.109 4.424 4.320 -0.009 0.000 0.198 219 K C 0.229 176.492 176.600 -0.561 0.000 1.174 219 K CA 0.105 55.954 56.287 -0.729 0.000 0.951 219 K CB 0.858 32.462 32.500 -1.494 0.000 1.040 219 K HN 0.005 nan 8.250 nan 0.000 0.536 220 Q N 1.623 121.283 119.800 -0.234 0.000 2.508 220 Q HA 0.207 4.542 4.340 -0.009 0.000 0.247 220 Q C -2.225 173.737 176.000 -0.064 0.000 1.047 220 Q CA -1.971 53.812 55.803 -0.032 0.000 0.783 220 Q CB 1.582 30.356 28.738 0.060 0.000 1.172 220 Q HN -0.182 nan 8.270 nan 0.000 0.515 221 P HA -0.268 nan 4.420 nan 0.000 0.217 221 P C 1.042 178.322 177.300 -0.033 0.000 1.148 221 P CA 1.765 64.846 63.100 -0.033 0.000 0.834 221 P CB 0.235 31.934 31.700 -0.002 0.000 0.783 222 S N -0.789 114.899 115.700 -0.019 0.000 2.447 222 S HA -0.100 4.365 4.470 -0.009 0.000 0.233 222 S C 1.218 175.785 174.600 -0.054 0.000 1.006 222 S CA 0.651 58.839 58.200 -0.021 0.000 0.957 222 S CB -1.313 61.888 63.200 0.002 0.000 0.773 222 S HN 0.131 nan 8.310 nan 0.000 0.507 223 L N -0.352 120.810 121.223 -0.101 0.000 4.001 223 L HA -0.219 4.115 4.340 -0.009 0.000 0.413 223 L C -0.344 176.433 176.870 -0.156 0.000 1.185 223 L CA 0.498 55.243 54.840 -0.158 0.000 0.963 223 L CB -2.377 39.613 42.059 -0.115 0.000 1.976 223 L HN 0.536 nan 8.230 nan 0.000 0.939 224 Q N -0.825 118.894 119.800 -0.135 0.000 2.372 224 Q HA 0.614 4.949 4.340 -0.009 0.000 0.273 224 Q C -0.623 175.332 176.000 -0.074 0.000 1.078 224 Q CA -0.792 54.978 55.803 -0.056 0.000 0.806 224 Q CB 2.112 30.861 28.738 0.018 0.000 1.332 224 Q HN 0.038 nan 8.270 nan 0.000 0.435 225 F N 0.654 120.630 119.950 0.043 0.000 2.418 225 F HA 0.184 4.705 4.527 -0.009 0.000 0.341 225 F C 0.484 176.343 175.800 0.098 0.000 1.120 225 F CA -0.455 57.599 58.000 0.090 0.000 1.232 225 F CB 0.724 39.767 39.000 0.073 0.000 1.175 225 F HN 0.194 nan 8.300 nan 0.000 0.569 226 V N 1.517 121.630 119.914 0.331 0.000 2.881 226 V HA 0.279 4.394 4.120 -0.009 0.000 0.303 226 V C 0.282 176.506 176.094 0.216 0.000 1.070 226 V CA -0.403 62.031 62.300 0.224 0.000 1.074 226 V CB 1.351 33.290 31.823 0.193 0.000 1.012 226 V HN 0.891 nan 8.190 nan 0.000 0.482 227 T N 1.227 115.865 114.554 0.140 0.000 2.932 227 T HA 0.459 4.804 4.350 -0.009 0.000 0.289 227 T C -2.150 172.599 174.700 0.082 0.000 1.039 227 T CA -2.133 60.030 62.100 0.105 0.000 1.024 227 T CB 2.060 70.976 68.868 0.081 0.000 1.090 227 T HN 0.361 nan 8.240 nan 0.000 0.496 228 P HA -0.058 nan 4.420 nan 0.000 0.218 228 P C 1.052 178.380 177.300 0.047 0.000 1.148 228 P CA 0.987 64.119 63.100 0.054 0.000 0.822 228 P CB 0.117 31.843 31.700 0.044 0.000 0.784 229 E N -0.495 119.733 120.200 0.046 0.000 2.072 229 E HA -0.184 4.161 4.350 -0.009 0.000 0.191 229 E C 2.129 178.755 176.600 0.043 0.000 0.985 229 E CA 1.183 57.608 56.400 0.041 0.000 0.801 229 E CB -0.870 28.853 29.700 0.039 0.000 0.750 229 E HN 0.364 nan 8.360 nan 0.000 0.452 230 Q N 0.009 119.839 119.800 0.049 0.000 2.061 230 Q HA -0.117 4.218 4.340 -0.009 0.000 0.204 230 Q C 2.217 178.247 176.000 0.049 0.000 0.984 230 Q CA 1.181 57.012 55.803 0.048 0.000 0.846 230 Q CB -0.181 28.590 28.738 0.056 0.000 0.902 230 Q HN 0.285 nan 8.270 nan 0.000 0.421 231 L N -0.496 120.758 121.223 0.052 0.000 2.093 231 L HA -0.079 4.256 4.340 -0.009 0.000 0.208 231 L C 2.377 179.275 176.870 0.047 0.000 1.085 231 L CA 0.911 55.781 54.840 0.050 0.000 0.755 231 L CB -0.732 41.357 42.059 0.050 0.000 0.904 231 L HN 0.345 nan 8.230 nan 0.000 0.435 232 G N -0.044 108.781 108.800 0.042 0.000 2.446 232 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.217 232 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.217 232 G C 1.591 176.518 174.900 0.045 0.000 1.168 232 G CA 0.765 45.886 45.100 0.035 0.000 0.771 232 G HN 0.476 nan 8.290 nan 0.000 0.551 233 G N 0.053 108.883 108.800 0.049 0.000 2.422 233 G HA2 -0.102 3.853 3.960 -0.009 0.000 0.218 233 G HA3 -0.102 3.853 3.960 -0.009 0.000 0.218 233 G C 1.834 176.795 174.900 0.102 0.000 1.140 233 G CA 1.698 46.837 45.100 0.064 0.000 0.775 233 G HN 0.393 nan 8.290 nan 0.000 0.545 234 T N 1.669 116.279 114.554 0.093 0.000 2.746 234 T HA 0.015 4.360 4.350 -0.009 0.000 0.267 234 T C 2.813 177.606 174.700 0.156 0.000 1.039 234 T CA 1.426 63.609 62.100 0.138 0.000 1.142 234 T CB -0.317 68.606 68.868 0.091 0.000 0.866 234 T HN 0.365 nan 8.240 nan 0.000 0.444 235 A N 1.124 123.999 122.820 0.091 0.000 1.902 235 A HA -0.038 4.277 4.320 -0.009 0.000 0.217 235 A C 2.599 180.217 177.584 0.056 0.000 1.181 235 A CA 1.297 53.369 52.037 0.059 0.000 0.623 235 A CB -1.108 17.914 19.000 0.036 0.000 0.818 235 A HN 0.333 nan 8.150 nan 0.000 0.443 236 V N -0.933 119.023 119.914 0.070 0.000 2.282 236 V HA -0.302 3.813 4.120 -0.009 0.000 0.249 236 V C 2.319 178.469 176.094 0.094 0.000 1.057 236 V CA 2.430 64.772 62.300 0.069 0.000 1.032 236 V CB -0.978 30.886 31.823 0.068 0.000 0.645 236 V HN 0.677 nan 8.190 nan 0.000 0.447 237 F N 0.316 120.275 119.950 0.014 0.000 2.134 237 F HA -0.141 4.381 4.527 -0.008 0.000 0.299 237 F C 2.029 177.840 175.800 0.019 0.000 1.097 237 F CA 1.635 59.645 58.000 0.016 0.000 1.264 237 F CB -0.332 38.675 39.000 0.011 0.000 1.001 237 F HN 0.034 nan 8.300 nan 0.000 0.479 238 L N 0.093 121.170 121.223 -0.242 0.000 2.191 238 L HA -0.148 4.187 4.340 -0.009 0.000 0.212 238 L C 2.630 179.361 176.870 -0.232 0.000 1.103 238 L CA 1.016 55.662 54.840 -0.323 0.000 0.769 238 L CB -1.089 40.909 42.059 -0.102 0.000 0.908 238 L HN 0.287 nan 8.230 nan 0.000 0.438 239 A N -0.411 122.343 122.820 -0.111 0.000 2.167 239 A HA -0.012 4.303 4.320 -0.009 0.000 0.214 239 A C 1.486 179.081 177.584 0.019 0.000 1.151 239 A CA 0.658 52.690 52.037 -0.009 0.000 0.735 239 A CB -0.346 18.680 19.000 0.044 0.000 0.802 239 A HN 0.457 nan 8.150 nan 0.000 0.467 240 S N -0.422 115.223 115.700 -0.092 0.000 2.624 240 S HA 0.192 4.657 4.470 -0.009 0.000 0.263 240 S C 0.271 174.838 174.600 -0.055 0.000 1.287 240 S CA -0.068 58.099 58.200 -0.054 0.000 0.990 240 S CB 0.670 63.835 63.200 -0.058 0.000 0.950 240 S HN 0.266 nan 8.310 nan 0.000 0.561 241 D N 1.011 121.410 120.400 -0.002 0.000 2.269 241 D HA 0.055 4.690 4.640 -0.009 0.000 0.208 241 D C 2.049 178.336 176.300 -0.021 0.000 0.963 241 D CA 1.304 55.313 54.000 0.015 0.000 0.864 241 D CB -0.699 40.118 40.800 0.029 0.000 0.936 241 D HN 0.703 nan 8.370 nan 0.000 0.505 242 A N 0.775 123.577 122.820 -0.030 0.000 2.070 242 A HA 0.022 4.337 4.320 -0.009 0.000 0.220 242 A C 2.004 179.536 177.584 -0.087 0.000 1.159 242 A CA 1.514 53.553 52.037 0.004 0.000 0.656 242 A CB -0.203 18.887 19.000 0.149 0.000 0.800 242 A HN 0.193 nan 8.150 nan 0.000 0.453 243 A N -0.903 121.750 122.820 -0.278 0.000 2.462 243 A HA 0.609 4.924 4.320 -0.009 0.000 0.261 243 A C 1.793 179.268 177.584 -0.183 0.000 1.323 243 A CA 0.794 52.619 52.037 -0.353 0.000 0.913 243 A CB -0.624 17.944 19.000 -0.719 0.000 1.028 243 A HN 0.790 nan 8.150 nan 0.000 0.511 244 A N -0.694 122.064 122.820 -0.103 0.000 2.019 244 A HA -0.107 4.208 4.320 -0.009 0.000 0.219 244 A C 1.733 179.277 177.584 -0.068 0.000 1.164 244 A CA 1.227 53.221 52.037 -0.071 0.000 0.644 244 A CB -0.091 18.896 19.000 -0.022 0.000 0.805 244 A HN 0.406 nan 8.150 nan 0.000 0.449 245 Q N -0.713 119.056 119.800 -0.051 0.000 2.198 245 Q HA 0.342 4.677 4.340 -0.009 0.000 0.209 245 Q C -0.437 175.541 176.000 -0.037 0.000 0.848 245 Q CA 0.102 55.882 55.803 -0.038 0.000 0.974 245 Q CB 0.350 29.077 28.738 -0.017 0.000 1.115 245 Q HN 0.663 nan 8.270 nan 0.000 0.494 246 I N 1.169 121.706 120.570 -0.055 0.000 2.291 246 I HA 0.209 4.374 4.170 -0.009 0.000 0.292 246 I C 0.015 176.094 176.117 -0.063 0.000 1.064 246 I CA 0.002 61.276 61.300 -0.042 0.000 1.269 246 I CB 1.066 39.042 38.000 -0.041 0.000 1.418 246 I HN -0.221 nan 8.210 nan 0.000 0.485 247 T N 3.722 118.245 114.554 -0.052 0.000 2.993 247 T HA 0.538 4.883 4.350 -0.009 0.000 0.312 247 T C 0.276 174.943 174.700 -0.055 0.000 1.115 247 T CA 0.245 62.306 62.100 -0.065 0.000 1.027 247 T CB 1.420 70.242 68.868 -0.077 0.000 1.116 247 T HN 0.906 nan 8.240 nan 0.000 0.464 248 G N 2.402 111.167 108.800 -0.059 0.000 2.160 248 G HA2 -0.147 3.808 3.960 -0.009 0.000 0.244 248 G HA3 -0.147 3.808 3.960 -0.009 0.000 0.244 248 G C 0.167 175.041 174.900 -0.044 0.000 1.022 248 G CA 0.602 45.668 45.100 -0.057 0.000 0.741 248 G HN 1.034 nan 8.290 nan 0.000 0.508 249 T N -0.754 113.778 114.554 -0.036 0.000 2.831 249 T HA 0.815 5.160 4.350 -0.009 0.000 0.287 249 T C 0.246 174.930 174.700 -0.027 0.000 1.070 249 T CA 0.671 62.755 62.100 -0.028 0.000 1.010 249 T CB 1.621 70.481 68.868 -0.014 0.000 1.264 249 T HN 0.973 nan 8.240 nan 0.000 0.532 250 T N -0.224 114.313 114.554 -0.028 0.000 2.855 250 T HA 0.736 5.081 4.350 -0.009 0.000 0.281 250 T C -0.905 173.785 174.700 -0.017 0.000 1.007 250 T CA -0.686 61.393 62.100 -0.036 0.000 1.009 250 T CB 1.386 70.216 68.868 -0.063 0.000 0.983 250 T HN 0.348 nan 8.240 nan 0.000 0.455 251 V N 2.626 122.533 119.914 -0.011 0.000 2.350 251 V HA 0.415 4.530 4.120 -0.009 0.000 0.285 251 V C 0.105 176.188 176.094 -0.017 0.000 1.014 251 V CA -0.707 61.598 62.300 0.007 0.000 0.831 251 V CB 1.533 33.385 31.823 0.048 0.000 1.000 251 V HN 1.088 nan 8.190 nan 0.000 0.433 252 S N 4.021 119.704 115.700 -0.028 0.000 2.465 252 S HA 0.421 4.885 4.470 -0.009 0.000 0.279 252 S C -0.003 174.583 174.600 -0.024 0.000 1.201 252 S CA -0.352 57.818 58.200 -0.050 0.000 1.053 252 S CB 1.129 64.295 63.200 -0.057 0.000 0.953 252 S HN 0.489 nan 8.310 nan 0.000 0.488 253 V N 4.669 124.569 119.914 -0.024 0.000 2.235 253 V HA 0.311 4.426 4.120 -0.009 0.000 0.266 253 V C -0.147 175.963 176.094 0.027 0.000 1.055 253 V CA -0.562 61.745 62.300 0.010 0.000 0.844 253 V CB 0.503 32.339 31.823 0.021 0.000 1.097 253 V HN 0.963 nan 8.190 nan 0.000 0.453 254 D N 1.521 121.952 120.400 0.052 0.000 2.563 254 D HA 0.161 4.796 4.640 -0.009 0.000 0.256 254 D C 1.251 177.669 176.300 0.196 0.000 1.400 254 D CA 0.315 54.384 54.000 0.116 0.000 0.800 254 D CB 0.268 41.081 40.800 0.023 0.000 1.145 254 D HN 0.601 nan 8.370 nan 0.000 0.501 255 G N 0.310 109.186 108.800 0.126 0.000 2.233 255 G HA2 -0.016 3.939 3.960 -0.009 0.000 0.270 255 G HA3 -0.016 3.939 3.960 -0.009 0.000 0.270 255 G C 1.258 176.221 174.900 0.104 0.000 1.011 255 G CA 0.851 46.013 45.100 0.104 0.000 0.762 255 G HN 1.517 nan 8.290 nan 0.000 0.511 256 G N -2.244 106.627 108.800 0.119 0.000 2.176 256 G HA2 -0.301 3.654 3.960 -0.009 0.000 0.232 256 G HA3 -0.301 3.654 3.960 -0.009 0.000 0.232 256 G C 1.241 176.250 174.900 0.182 0.000 0.986 256 G CA 0.930 46.097 45.100 0.112 0.000 0.643 256 G HN 1.213 nan 8.290 nan 0.000 0.522 257 W N 2.423 123.726 121.300 0.005 0.000 2.317 257 W HA -0.196 4.460 4.660 -0.008 0.000 0.318 257 W C 2.257 178.776 176.519 -0.001 0.000 1.227 257 W CA 3.427 60.774 57.345 0.004 0.000 1.269 257 W CB -1.068 28.385 29.460 -0.013 0.000 1.155 257 W HN 0.631 nan 8.180 nan 0.000 0.484 258 T N -1.628 113.108 114.554 0.302 0.000 3.129 258 T HA 0.329 4.674 4.350 -0.009 0.000 0.251 258 T C 1.838 176.609 174.700 0.118 0.000 1.117 258 T CA 0.767 62.972 62.100 0.176 0.000 1.034 258 T CB -0.312 68.576 68.868 0.034 0.000 0.968 258 T HN 0.087 nan 8.240 nan 0.000 0.526 259 A N 2.358 125.243 122.820 0.108 0.000 1.968 259 A HA 0.152 4.467 4.320 -0.009 0.000 0.217 259 A C 1.635 179.259 177.584 0.066 0.000 1.169 259 A CA 0.246 52.325 52.037 0.070 0.000 0.638 259 A CB -0.311 18.724 19.000 0.058 0.000 0.812 259 A HN 0.767 nan 8.150 nan 0.000 0.446 260 R N 0.000 120.549 120.500 0.081 0.000 2.786 260 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 260 R CA 0.000 56.138 56.100 0.063 0.000 0.921 260 R CB 0.000 30.325 30.300 0.041 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535