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 1wz9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDALQLANSA FAVDLFKQLX EKEPLGNVLF SPICLSTSLS LAQVGAKGDT DATA SEQUENCE ANEIGQVLHF ENVKDVPFGF QTVTSDVNKL SSFYSLKLIK RLYVDKSLNL DATA SEQUENCE STEFISSTKR PYAKELETVD FKDKLEETKG QINNSIKDLT DGHFENILAX DATA SEQUENCE XSVNDQTKIL VVNAAYFVGK WMKKFPESET KEXPFRLNKT DTKPVQMMNM DATA SEQUENCE EATFXMGNID SINXKIIELP FQNKHLSMFI LLPKDVXXXX TGLEKIEKQL DATA SEQUENCE NSESLSQWTN PSTMANAKVK LSIPKFKVEK MIDPKACLEN LGLKHIFSED DATA SEQUENCE TSDFSGMSET KGVALSNVIH KVXLEITEDG GDSXXXXXXX XLQHKDELNA DATA SEQUENCE DHPFIYIIRH NKTRNIIFFG KFXSP 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 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 D N 2.388 122.771 120.400 -0.029 0.000 2.144 2 D HA 0.187 4.826 4.640 -0.002 0.000 0.200 2 D C 1.490 177.779 176.300 -0.018 0.000 0.978 2 D CA 1.832 55.817 54.000 -0.025 0.000 0.833 2 D CB -0.170 40.620 40.800 -0.018 0.000 0.961 2 D HN 0.934 nan 8.370 nan 0.000 0.470 3 A N -0.094 122.721 122.820 -0.009 0.000 1.902 3 A HA 0.136 4.455 4.320 -0.002 0.000 0.217 3 A C 2.319 179.917 177.584 0.022 0.000 1.181 3 A CA 1.769 53.813 52.037 0.011 0.000 0.623 3 A CB -0.501 18.512 19.000 0.021 0.000 0.818 3 A HN 0.520 nan 8.150 nan 0.000 0.443 4 L N -0.414 120.797 121.223 -0.020 0.000 2.056 4 L HA -0.187 4.152 4.340 -0.002 0.000 0.207 4 L C 2.531 179.387 176.870 -0.023 0.000 1.078 4 L CA 2.513 57.323 54.840 -0.050 0.000 0.749 4 L CB -0.661 41.258 42.059 -0.233 0.000 0.901 4 L HN 0.551 nan 8.230 nan 0.000 0.433 5 Q N -0.154 119.620 119.800 -0.043 0.000 2.061 5 Q HA -0.231 4.108 4.340 -0.002 0.000 0.204 5 Q C 2.270 178.281 176.000 0.018 0.000 0.984 5 Q CA 2.411 58.204 55.803 -0.016 0.000 0.846 5 Q CB -0.448 28.273 28.738 -0.029 0.000 0.902 5 Q HN 0.637 nan 8.270 nan 0.000 0.421 6 L N 0.343 121.571 121.223 0.008 0.000 2.042 6 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 6 L C 2.688 179.571 176.870 0.021 0.000 1.076 6 L CA 1.233 56.073 54.840 0.001 0.000 0.749 6 L CB -0.741 41.311 42.059 -0.011 0.000 0.893 6 L HN 0.240 nan 8.230 nan 0.000 0.432 7 A N 0.283 123.151 122.820 0.079 0.000 1.883 7 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 7 A C 2.042 179.751 177.584 0.208 0.000 1.186 7 A CA 2.139 54.270 52.037 0.156 0.000 0.624 7 A CB -0.640 18.531 19.000 0.285 0.000 0.822 7 A HN 0.441 nan 8.150 nan 0.000 0.444 8 N N 0.188 119.029 118.700 0.234 0.000 2.166 8 N HA -0.082 4.657 4.740 -0.002 0.000 0.186 8 N C 1.915 177.597 175.510 0.287 0.000 1.019 8 N CA 1.590 54.826 53.050 0.310 0.000 0.856 8 N CB -0.453 38.191 38.487 0.261 0.000 0.993 8 N HN 0.443 nan 8.380 nan 0.000 0.426 9 S N 0.420 116.217 115.700 0.162 0.000 2.406 9 S HA 0.066 4.535 4.470 -0.002 0.000 0.228 9 S C 2.030 176.703 174.600 0.121 0.000 1.020 9 S CA 0.781 59.055 58.200 0.124 0.000 0.965 9 S CB -0.130 63.089 63.200 0.032 0.000 0.798 9 S HN 0.478 nan 8.310 nan 0.000 0.488 10 A N 1.068 123.911 122.820 0.038 0.000 1.877 10 A HA -0.068 4.251 4.320 -0.002 0.000 0.216 10 A C 1.883 179.522 177.584 0.092 0.000 1.186 10 A CA 1.395 53.379 52.037 -0.089 0.000 0.620 10 A CB -0.848 17.843 19.000 -0.515 0.000 0.822 10 A HN 0.519 nan 8.150 nan 0.000 0.443 11 F N 1.114 121.143 119.950 0.131 0.000 2.102 11 F HA -0.035 4.491 4.527 -0.001 0.000 0.298 11 F C 2.504 178.451 175.800 0.245 0.000 1.105 11 F CA 1.149 59.288 58.000 0.232 0.000 1.239 11 F CB -0.600 38.519 39.000 0.198 0.000 0.991 11 F HN 0.260 nan 8.300 nan 0.000 0.474 12 A N 0.247 123.204 122.820 0.228 0.000 1.884 12 A HA -0.233 4.086 4.320 -0.002 0.000 0.219 12 A C 2.333 180.062 177.584 0.242 0.000 1.197 12 A CA 2.647 54.855 52.037 0.286 0.000 0.637 12 A CB -1.532 17.723 19.000 0.425 0.000 0.827 12 A HN 0.324 nan 8.150 nan 0.000 0.450 13 V N 0.325 120.381 119.914 0.236 0.000 2.307 13 V HA -0.227 3.892 4.120 -0.002 0.000 0.245 13 V C 2.231 178.359 176.094 0.056 0.000 1.045 13 V CA 2.246 64.656 62.300 0.184 0.000 1.024 13 V CB -0.916 31.026 31.823 0.198 0.000 0.651 13 V HN 0.508 nan 8.190 nan 0.000 0.449 14 D N -0.057 120.350 120.400 0.011 0.000 2.116 14 D HA -0.187 4.451 4.640 -0.002 0.000 0.193 14 D C 1.901 178.104 176.300 -0.162 0.000 0.998 14 D CA 1.390 55.368 54.000 -0.036 0.000 0.836 14 D CB -0.285 40.536 40.800 0.035 0.000 0.951 14 D HN 0.328 nan 8.370 nan 0.000 0.449 15 L N -0.327 120.707 121.223 -0.316 0.000 2.095 15 L HA 0.005 4.344 4.340 -0.002 0.000 0.204 15 L C 2.038 178.612 176.870 -0.493 0.000 1.080 15 L CA 1.088 55.650 54.840 -0.462 0.000 0.759 15 L CB -0.779 40.855 42.059 -0.708 0.000 0.914 15 L HN -0.063 nan 8.230 nan 0.000 0.439 16 F N 0.819 120.450 119.950 -0.532 0.000 2.087 16 F HA -0.317 4.209 4.527 -0.002 0.000 0.299 16 F C 2.335 177.899 175.800 -0.393 0.000 1.100 16 F CA 2.135 59.790 58.000 -0.575 0.000 1.226 16 F CB -0.307 38.173 39.000 -0.866 0.000 0.983 16 F HN 0.059 nan 8.300 nan 0.000 0.479 17 K N -0.446 119.761 120.400 -0.322 0.000 2.057 17 K HA -0.209 4.110 4.320 -0.002 0.000 0.207 17 K C 2.154 178.564 176.600 -0.317 0.000 1.049 17 K CA 1.521 57.626 56.287 -0.303 0.000 0.931 17 K CB -0.309 32.125 32.500 -0.110 0.000 0.714 17 K HN 0.350 nan 8.250 nan 0.000 0.440 18 Q N 0.909 120.537 119.800 -0.287 0.000 2.030 18 Q HA -0.089 4.250 4.340 -0.002 0.000 0.204 18 Q C 1.475 177.292 176.000 -0.305 0.000 0.986 18 Q CA 1.106 56.756 55.803 -0.255 0.000 0.843 18 Q CB -0.520 28.078 28.738 -0.233 0.000 0.904 18 Q HN 0.297 nan 8.270 nan 0.000 0.420 22 K N -0.308 119.998 120.400 -0.156 0.000 2.356 22 K HA 0.210 4.529 4.320 -0.002 0.000 0.195 22 K C 0.426 176.959 176.600 -0.113 0.000 1.037 22 K CA 0.958 57.169 56.287 -0.126 0.000 1.014 22 K CB 1.165 33.586 32.500 -0.131 0.000 0.815 22 K HN 0.301 nan 8.250 nan 0.000 0.507 23 E N 0.762 120.883 120.200 -0.131 0.000 4.129 23 E HA 0.120 4.469 4.350 -0.002 0.000 0.222 23 E C -2.085 174.448 176.600 -0.110 0.000 1.179 23 E CA -1.397 54.938 56.400 -0.108 0.000 1.334 23 E CB 0.819 30.455 29.700 -0.106 0.000 1.202 23 E HN -0.122 nan 8.360 nan 0.000 0.428 24 P HA -0.066 nan 4.420 nan 0.000 0.223 24 P C 0.662 177.922 177.300 -0.067 0.000 1.151 24 P CA 0.708 63.756 63.100 -0.087 0.000 0.787 24 P CB 0.474 32.131 31.700 -0.071 0.000 0.788 25 L N -1.628 119.558 121.223 -0.062 0.000 2.857 25 L HA 0.420 4.759 4.340 -0.002 0.000 0.249 25 L C 1.069 177.900 176.870 -0.064 0.000 1.172 25 L CA -0.370 54.438 54.840 -0.053 0.000 0.980 25 L CB 0.405 42.438 42.059 -0.042 0.000 1.299 25 L HN -0.043 nan 8.230 nan 0.000 0.535 26 G N -1.285 107.472 108.800 -0.073 0.000 2.714 26 G HA2 0.332 4.291 3.960 -0.002 0.000 0.292 26 G HA3 0.332 4.291 3.960 -0.002 0.000 0.292 26 G C -0.731 174.115 174.900 -0.091 0.000 1.308 26 G CA -0.633 44.419 45.100 -0.080 0.000 0.964 26 G HN -0.120 nan 8.290 nan 0.000 0.484 27 N N -0.729 117.909 118.700 -0.103 0.000 2.492 27 N HA 0.247 4.986 4.740 -0.002 0.000 0.260 27 N C -0.327 175.198 175.510 0.024 0.000 1.215 27 N CA 0.040 53.046 53.050 -0.072 0.000 0.923 27 N CB 1.791 40.232 38.487 -0.077 0.000 1.092 27 N HN 0.144 nan 8.380 nan 0.000 0.448 28 V N 2.662 122.627 119.914 0.085 0.000 2.555 28 V HA 0.545 4.664 4.120 -0.002 0.000 0.302 28 V C -0.336 175.932 176.094 0.291 0.000 1.038 28 V CA -0.767 61.621 62.300 0.147 0.000 0.887 28 V CB 1.628 33.504 31.823 0.088 0.000 0.991 28 V HN 0.469 nan 8.190 nan 0.000 0.434 29 L N 6.921 128.361 121.223 0.361 0.000 2.588 29 L HA 0.779 5.118 4.340 -0.002 0.000 0.263 29 L C -1.173 176.068 176.870 0.618 0.000 0.935 29 L CA -0.218 54.913 54.840 0.486 0.000 0.891 29 L CB 1.729 44.062 42.059 0.456 0.000 1.318 29 L HN 0.651 nan 8.230 nan 0.000 0.409 30 F N 1.444 121.641 119.950 0.411 0.000 2.715 30 F HA 0.793 5.319 4.527 -0.001 0.000 0.318 30 F C -0.958 175.184 175.800 0.570 0.000 1.141 30 F CA -0.916 57.379 58.000 0.491 0.000 0.950 30 F CB 1.825 41.019 39.000 0.323 0.000 1.374 30 F HN 0.392 nan 8.300 nan 0.000 0.477 31 S N 2.621 118.650 115.700 0.548 0.000 2.426 31 S HA 0.380 4.849 4.470 -0.002 0.000 0.236 31 S C -1.794 172.872 174.600 0.110 0.000 1.368 31 S CA -1.762 56.516 58.200 0.130 0.000 1.154 31 S CB 0.539 63.783 63.200 0.073 0.000 1.037 31 S HN 0.537 nan 8.310 nan 0.000 0.481 32 P HA -0.106 nan 4.420 nan 0.000 0.216 32 P C 1.554 179.016 177.300 0.271 0.000 1.150 32 P CA 0.556 63.703 63.100 0.079 0.000 0.837 32 P CB 0.099 31.785 31.700 -0.023 0.000 0.786 33 I N 0.183 120.835 120.570 0.136 0.000 2.208 33 I HA -0.238 3.931 4.170 -0.002 0.000 0.245 33 I C 2.268 178.485 176.117 0.166 0.000 1.097 33 I CA 1.424 62.828 61.300 0.173 0.000 1.363 33 I CB -0.970 37.060 38.000 0.051 0.000 1.051 33 I HN -0.029 nan 8.210 nan 0.000 0.413 34 C N -0.390 118.990 119.300 0.133 0.000 2.429 34 C HA -0.130 4.329 4.460 -0.002 0.000 0.277 34 C C 2.635 177.728 174.990 0.171 0.000 1.262 34 C CA 0.761 59.856 59.018 0.129 0.000 1.733 34 C CB -1.322 26.501 27.740 0.137 0.000 2.010 34 C HN 0.589 nan 8.230 nan 0.000 0.483 35 L N 1.081 122.481 121.223 0.294 0.000 2.056 35 L HA -0.061 4.278 4.340 -0.002 0.000 0.207 35 L C 2.581 179.519 176.870 0.114 0.000 1.078 35 L CA 1.861 56.856 54.840 0.259 0.000 0.749 35 L CB -0.992 41.278 42.059 0.352 0.000 0.901 35 L HN 0.225 nan 8.230 nan 0.000 0.433 36 S N -1.101 114.685 115.700 0.144 0.000 2.359 36 S HA -0.198 4.271 4.470 -0.002 0.000 0.224 36 S C 1.792 176.273 174.600 -0.199 0.000 1.035 36 S CA 1.832 60.061 58.200 0.049 0.000 1.018 36 S CB -0.482 62.950 63.200 0.386 0.000 0.876 36 S HN 0.595 nan 8.310 nan 0.000 0.448 37 T N 1.708 116.043 114.554 -0.366 0.000 2.708 37 T HA -0.047 4.302 4.350 -0.002 0.000 0.266 37 T C 2.159 176.633 174.700 -0.377 0.000 1.037 37 T CA 1.455 63.101 62.100 -0.757 0.000 1.146 37 T CB -0.412 68.268 68.868 -0.313 0.000 0.865 37 T HN 0.311 nan 8.240 nan 0.000 0.435 38 S N 1.136 116.734 115.700 -0.170 0.000 2.382 38 S HA -0.004 4.465 4.470 -0.002 0.000 0.228 38 S C 1.859 176.386 174.600 -0.123 0.000 1.027 38 S CA 0.712 58.843 58.200 -0.116 0.000 0.991 38 S CB -0.335 62.855 63.200 -0.017 0.000 0.823 38 S HN 0.152 nan 8.310 nan 0.000 0.469 39 L N 1.848 123.016 121.223 -0.092 0.000 2.240 39 L HA 0.032 4.371 4.340 -0.002 0.000 0.211 39 L C 2.585 179.457 176.870 0.004 0.000 1.106 39 L CA 1.353 56.163 54.840 -0.051 0.000 0.793 39 L CB -1.179 40.825 42.059 -0.091 0.000 0.927 39 L HN 0.427 nan 8.230 nan 0.000 0.446 40 S N -0.944 114.749 115.700 -0.012 0.000 2.383 40 S HA -0.168 4.301 4.470 -0.002 0.000 0.227 40 S C 2.006 176.509 174.600 -0.163 0.000 1.026 40 S CA 0.955 59.157 58.200 0.002 0.000 0.981 40 S CB -0.756 62.302 63.200 -0.237 0.000 0.818 40 S HN 0.278 nan 8.310 nan 0.000 0.472 41 L N 2.407 123.360 121.223 -0.450 0.000 2.017 41 L HA 0.186 4.525 4.340 -0.002 0.000 0.208 41 L C 2.695 179.462 176.870 -0.171 0.000 1.073 41 L CA 1.793 56.202 54.840 -0.719 0.000 0.745 41 L CB -1.474 40.060 42.059 -0.876 0.000 0.894 41 L HN 0.354 nan 8.230 nan 0.000 0.432 42 A N -1.074 121.709 122.820 -0.062 0.000 1.940 42 A HA -0.298 4.021 4.320 -0.002 0.000 0.219 42 A C 2.339 179.989 177.584 0.110 0.000 1.176 42 A CA 1.891 53.984 52.037 0.094 0.000 0.631 42 A CB -0.760 18.301 19.000 0.102 0.000 0.814 42 A HN 0.682 nan 8.150 nan 0.000 0.446 43 Q N -0.207 119.619 119.800 0.043 0.000 2.124 43 Q HA -0.139 4.200 4.340 -0.002 0.000 0.202 43 Q C 1.970 178.000 176.000 0.051 0.000 0.977 43 Q CA 1.854 57.673 55.803 0.028 0.000 0.850 43 Q CB -0.240 28.549 28.738 0.086 0.000 0.901 43 Q HN 0.458 nan 8.270 nan 0.000 0.429 44 V N 0.121 120.100 119.914 0.109 0.000 2.380 44 V HA -0.234 3.885 4.120 -0.002 0.000 0.251 44 V C 2.137 178.384 176.094 0.256 0.000 1.063 44 V CA 1.907 64.324 62.300 0.195 0.000 1.055 44 V CB -0.876 31.078 31.823 0.219 0.000 0.657 44 V HN 0.573 nan 8.190 nan 0.000 0.455 45 G N -1.051 107.876 108.800 0.213 0.000 2.813 45 G HA2 0.351 4.310 3.960 -0.002 0.000 0.209 45 G HA3 0.351 4.310 3.960 -0.002 0.000 0.209 45 G C 0.489 175.354 174.900 -0.059 0.000 1.150 45 G CA 0.620 45.669 45.100 -0.085 0.000 0.785 45 G HN 0.640 nan 8.290 nan 0.000 0.535 46 A N -0.110 122.637 122.820 -0.121 0.000 2.294 46 A HA 0.829 5.148 4.320 -0.002 0.000 0.330 46 A C -0.015 177.444 177.584 -0.209 0.000 1.133 46 A CA -0.518 51.313 52.037 -0.344 0.000 0.836 46 A CB 1.381 20.076 19.000 -0.509 0.000 1.190 46 A HN 0.184 nan 8.150 nan 0.000 0.492 47 K N -0.359 119.896 120.400 -0.243 0.000 2.466 47 K HA 0.642 4.961 4.320 -0.002 0.000 0.260 47 K C 0.514 177.003 176.600 -0.186 0.000 1.011 47 K CA -0.174 56.017 56.287 -0.160 0.000 0.871 47 K CB 2.064 34.496 32.500 -0.114 0.000 1.404 47 K HN 1.562 nan 8.250 nan 0.000 0.450 48 G N 1.460 110.175 108.800 -0.140 0.000 2.574 48 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.286 48 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.286 48 G C 0.263 175.052 174.900 -0.185 0.000 1.212 48 G CA 0.667 45.676 45.100 -0.152 0.000 0.979 48 G HN 0.710 nan 8.290 nan 0.000 0.557 49 D N 0.254 120.497 120.400 -0.262 0.000 2.312 49 D HA 0.068 4.707 4.640 -0.002 0.000 0.211 49 D C 2.643 178.749 176.300 -0.324 0.000 0.964 49 D CA 1.599 55.421 54.000 -0.298 0.000 0.877 49 D CB -0.467 40.097 40.800 -0.393 0.000 0.924 49 D HN 0.419 nan 8.370 nan 0.000 0.515 50 T N 0.538 114.862 114.554 -0.382 0.000 2.643 50 T HA -0.132 4.217 4.350 -0.002 0.000 0.264 50 T C 2.070 176.627 174.700 -0.237 0.000 1.045 50 T CA 1.616 63.535 62.100 -0.301 0.000 1.155 50 T CB -0.291 68.317 68.868 -0.432 0.000 0.863 50 T HN 0.180 nan 8.240 nan 0.000 0.420 51 A N 2.408 125.091 122.820 -0.227 0.000 1.902 51 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 51 A C 2.263 179.798 177.584 -0.081 0.000 1.181 51 A CA 1.581 53.533 52.037 -0.141 0.000 0.623 51 A CB -0.712 18.222 19.000 -0.111 0.000 0.818 51 A HN 0.381 nan 8.150 nan 0.000 0.443 52 N N -0.231 118.416 118.700 -0.087 0.000 2.120 52 N HA -0.154 4.585 4.740 -0.002 0.000 0.188 52 N C 1.696 177.177 175.510 -0.049 0.000 1.024 52 N CA 1.564 54.581 53.050 -0.053 0.000 0.852 52 N CB -0.399 38.053 38.487 -0.058 0.000 1.003 52 N HN 0.720 nan 8.380 nan 0.000 0.424 53 E N 0.428 120.596 120.200 -0.054 0.000 2.072 53 E HA -0.049 4.300 4.350 -0.002 0.000 0.191 53 E C 2.006 178.559 176.600 -0.078 0.000 0.985 53 E CA 0.555 56.934 56.400 -0.036 0.000 0.801 53 E CB -0.019 29.697 29.700 0.026 0.000 0.750 53 E HN 0.275 nan 8.360 nan 0.000 0.452 54 I N 0.409 120.924 120.570 -0.092 0.000 2.151 54 I HA -0.260 3.908 4.170 -0.002 0.000 0.243 54 I C 2.495 178.523 176.117 -0.148 0.000 1.080 54 I CA 1.406 62.636 61.300 -0.117 0.000 1.339 54 I CB -0.560 37.396 38.000 -0.073 0.000 1.039 54 I HN 0.225 nan 8.210 nan 0.000 0.409 55 G N -0.363 108.408 108.800 -0.050 0.000 2.432 55 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.219 55 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.219 55 G C 1.559 176.387 174.900 -0.120 0.000 1.135 55 G CA 0.461 45.556 45.100 -0.010 0.000 0.767 55 G HN 0.422 nan 8.290 nan 0.000 0.550 56 Q N -0.357 119.361 119.800 -0.135 0.000 1.990 56 Q HA -0.030 4.309 4.340 -0.002 0.000 0.200 56 Q C 2.892 178.666 176.000 -0.376 0.000 0.980 56 Q CA 1.474 57.164 55.803 -0.188 0.000 0.832 56 Q CB -0.273 28.398 28.738 -0.111 0.000 0.897 56 Q HN 0.347 nan 8.270 nan 0.000 0.427 57 V N 0.996 120.742 119.914 -0.281 0.000 2.343 57 V HA -0.231 3.888 4.120 -0.002 0.000 0.247 57 V C 2.071 177.996 176.094 -0.282 0.000 1.051 57 V CA 1.529 63.688 62.300 -0.234 0.000 1.036 57 V CB -0.407 31.378 31.823 -0.064 0.000 0.654 57 V HN 0.326 nan 8.190 nan 0.000 0.451 58 L N -1.070 119.860 121.223 -0.489 0.000 2.492 58 L HA 0.098 4.436 4.340 -0.002 0.000 0.223 58 L C 1.127 177.696 176.870 -0.503 0.000 1.132 58 L CA 0.579 54.950 54.840 -0.783 0.000 0.850 58 L CB -0.459 40.656 42.059 -1.574 0.000 0.966 58 L HN 0.481 nan 8.230 nan 0.000 0.454 59 H N -3.067 115.824 119.070 -0.299 0.000 3.022 59 H HA -0.193 4.362 4.556 -0.002 0.000 0.258 59 H C 1.087 176.440 175.328 0.042 0.000 1.212 59 H CA 0.831 56.832 56.048 -0.079 0.000 1.126 59 H CB -2.245 27.524 29.762 0.012 0.000 1.267 59 H HN 0.397 nan 8.280 nan 0.000 0.345 60 F N 0.998 121.012 119.950 0.107 0.000 2.699 60 F HA -0.072 4.455 4.527 -0.001 0.000 0.298 60 F C 2.234 178.072 175.800 0.064 0.000 1.154 60 F CA 0.380 58.434 58.000 0.089 0.000 1.457 60 F CB 0.122 39.174 39.000 0.087 0.000 1.106 60 F HN 0.240 nan 8.300 nan 0.000 0.585 61 E N 0.676 121.001 120.200 0.209 0.000 2.065 61 E HA -0.281 4.068 4.350 -0.002 0.000 0.201 61 E C 1.676 178.344 176.600 0.113 0.000 1.016 61 E CA 1.859 58.337 56.400 0.130 0.000 0.818 61 E CB -0.422 29.327 29.700 0.082 0.000 0.749 61 E HN 0.451 nan 8.360 nan 0.000 0.453 62 N N -0.163 118.606 118.700 0.115 0.000 2.362 62 N HA 0.076 4.815 4.740 -0.002 0.000 0.211 62 N C -0.239 175.319 175.510 0.079 0.000 1.170 62 N CA -0.172 52.928 53.050 0.084 0.000 0.828 62 N CB 0.141 38.672 38.487 0.073 0.000 1.034 62 N HN -0.112 nan 8.380 nan 0.000 0.475 63 V N -0.256 119.716 119.914 0.098 0.000 2.370 63 V HA 0.654 4.773 4.120 -0.002 0.000 0.283 63 V C 0.596 176.713 176.094 0.038 0.000 1.023 63 V CA -1.023 61.316 62.300 0.065 0.000 0.857 63 V CB 0.594 32.463 31.823 0.077 0.000 0.985 63 V HN 0.673 nan 8.190 nan 0.000 0.443 64 K N 2.570 122.983 120.400 0.022 0.000 2.276 64 K HA 0.341 4.660 4.320 -0.002 0.000 0.283 64 K C 0.434 177.041 176.600 0.012 0.000 1.044 64 K CA -0.128 56.168 56.287 0.015 0.000 0.944 64 K CB 0.028 32.534 32.500 0.010 0.000 1.012 64 K HN 0.894 nan 8.250 nan 0.000 0.472 65 D N 2.275 122.683 120.400 0.014 0.000 2.927 65 D HA -0.134 4.505 4.640 -0.002 0.000 0.236 65 D C 0.936 177.250 176.300 0.023 0.000 1.163 65 D CA 0.840 54.859 54.000 0.031 0.000 0.801 65 D CB -1.044 39.781 40.800 0.042 0.000 0.975 65 D HN 0.324 nan 8.370 nan 0.000 0.413 66 V N 1.871 121.770 119.914 -0.024 0.000 2.287 66 V HA -0.204 3.915 4.120 -0.002 0.000 0.248 66 V C -0.467 175.638 176.094 0.017 0.000 1.053 66 V CA 2.331 64.567 62.300 -0.106 0.000 1.027 66 V CB -0.941 30.735 31.823 -0.245 0.000 0.646 66 V HN 0.384 nan 8.190 nan 0.000 0.447 67 P HA -0.159 nan 4.420 nan 0.000 0.217 67 P C 1.681 178.940 177.300 -0.067 0.000 1.150 67 P CA 1.327 64.457 63.100 0.049 0.000 0.832 67 P CB -0.129 31.639 31.700 0.112 0.000 0.787 68 F N 0.638 120.515 119.950 -0.122 0.000 2.259 68 F HA 0.047 4.572 4.527 -0.003 0.000 0.298 68 F C 2.133 177.851 175.800 -0.137 0.000 1.088 68 F CA 1.569 59.492 58.000 -0.129 0.000 1.358 68 F CB -0.911 38.032 39.000 -0.095 0.000 1.040 68 F HN -0.150 nan 8.300 nan 0.000 0.505 69 G N -0.265 108.434 108.800 -0.170 0.000 2.421 69 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.216 69 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.216 69 G C 1.660 176.313 174.900 -0.413 0.000 1.171 69 G CA 0.886 45.790 45.100 -0.328 0.000 0.775 69 G HN 0.413 nan 8.290 nan 0.000 0.543 70 F N 0.576 120.371 119.950 -0.259 0.000 2.186 70 F HA -0.014 4.512 4.527 -0.002 0.000 0.299 70 F C 2.926 178.528 175.800 -0.331 0.000 1.090 70 F CA 1.408 59.258 58.000 -0.249 0.000 1.307 70 F CB -0.113 38.769 39.000 -0.196 0.000 1.019 70 F HN 0.150 nan 8.300 nan 0.000 0.489 71 Q N 0.105 119.744 119.800 -0.267 0.000 2.077 71 Q HA -0.225 4.114 4.340 -0.002 0.000 0.206 71 Q C 1.972 177.759 176.000 -0.354 0.000 0.989 71 Q CA 2.396 57.995 55.803 -0.340 0.000 0.853 71 Q CB -0.250 28.265 28.738 -0.371 0.000 0.907 71 Q HN 0.311 nan 8.270 nan 0.000 0.418 72 T N 0.146 114.406 114.554 -0.490 0.000 2.746 72 T HA -0.102 4.247 4.350 -0.002 0.000 0.267 72 T C 1.865 176.421 174.700 -0.239 0.000 1.039 72 T CA 1.391 63.246 62.100 -0.408 0.000 1.142 72 T CB -0.170 68.407 68.868 -0.485 0.000 0.866 72 T HN 0.132 nan 8.240 nan 0.000 0.444 73 V N 1.633 121.423 119.914 -0.207 0.000 2.358 73 V HA -0.170 3.949 4.120 -0.002 0.000 0.246 73 V C 2.758 178.751 176.094 -0.167 0.000 1.047 73 V CA 1.958 64.169 62.300 -0.149 0.000 1.035 73 V CB -1.222 30.545 31.823 -0.093 0.000 0.658 73 V HN 0.518 nan 8.190 nan 0.000 0.452 74 T N -0.530 113.943 114.554 -0.135 0.000 2.777 74 T HA -0.199 4.150 4.350 -0.002 0.000 0.266 74 T C 2.152 176.752 174.700 -0.167 0.000 1.040 74 T CA 1.802 63.820 62.100 -0.136 0.000 1.141 74 T CB -0.341 68.462 68.868 -0.108 0.000 0.868 74 T HN 0.531 nan 8.240 nan 0.000 0.444 75 S N 1.383 116.983 115.700 -0.168 0.000 2.359 75 S HA -0.219 4.250 4.470 -0.002 0.000 0.223 75 S C 1.764 176.266 174.600 -0.163 0.000 1.039 75 S CA 1.814 59.922 58.200 -0.153 0.000 1.042 75 S CB -0.682 62.430 63.200 -0.146 0.000 0.915 75 S HN 0.377 nan 8.310 nan 0.000 0.439 76 D N 0.528 120.825 120.400 -0.171 0.000 2.123 76 D HA -0.065 4.574 4.640 -0.002 0.000 0.196 76 D C 2.078 178.193 176.300 -0.308 0.000 0.992 76 D CA 1.228 55.122 54.000 -0.177 0.000 0.833 76 D CB -0.644 40.092 40.800 -0.107 0.000 0.954 76 D HN 0.340 nan 8.370 nan 0.000 0.455 77 V N 0.923 120.615 119.914 -0.369 0.000 2.453 77 V HA -0.171 3.948 4.120 -0.002 0.000 0.247 77 V C 1.849 177.742 176.094 -0.336 0.000 1.048 77 V CA 1.413 63.469 62.300 -0.406 0.000 1.049 77 V CB -0.514 31.083 31.823 -0.376 0.000 0.672 77 V HN 0.207 nan 8.190 nan 0.000 0.457 78 N N -0.115 118.430 118.700 -0.259 0.000 2.188 78 N HA -0.164 4.575 4.740 -0.002 0.000 0.184 78 N C 1.802 177.156 175.510 -0.261 0.000 1.018 78 N CA 1.015 53.931 53.050 -0.222 0.000 0.858 78 N CB -0.122 38.270 38.487 -0.158 0.000 0.989 78 N HN 0.456 nan 8.380 nan 0.000 0.426 79 K N 0.518 120.759 120.400 -0.264 0.000 2.147 79 K HA -0.114 4.205 4.320 -0.002 0.000 0.205 79 K C 1.752 177.990 176.600 -0.603 0.000 1.049 79 K CA 0.668 56.781 56.287 -0.290 0.000 0.936 79 K CB -0.090 32.309 32.500 -0.169 0.000 0.722 79 K HN 0.122 nan 8.250 nan 0.000 0.446 80 L N 1.291 122.117 121.223 -0.662 0.000 2.156 80 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 80 L C 1.939 178.262 176.870 -0.912 0.000 1.095 80 L CA 1.591 55.822 54.840 -1.013 0.000 0.770 80 L CB -0.423 41.199 42.059 -0.728 0.000 0.914 80 L HN 0.080 nan 8.230 nan 0.000 0.439 81 S N -2.446 112.933 115.700 -0.535 0.000 2.507 81 S HA -0.089 4.380 4.470 -0.002 0.000 0.235 81 S C 1.926 176.352 174.600 -0.289 0.000 0.988 81 S CA 0.939 58.947 58.200 -0.321 0.000 0.944 81 S CB -0.605 62.462 63.200 -0.222 0.000 0.762 81 S HN 0.437 nan 8.310 nan 0.000 0.526 82 S N 1.664 117.096 115.700 -0.447 0.000 2.399 82 S HA 0.024 4.493 4.470 -0.002 0.000 0.231 82 S C 1.066 175.613 174.600 -0.088 0.000 1.022 82 S CA 1.378 59.425 58.200 -0.255 0.000 0.983 82 S CB -0.370 62.710 63.200 -0.200 0.000 0.803 82 S HN 0.918 nan 8.310 nan 0.000 0.480 83 F N -2.983 116.983 119.950 0.027 0.000 2.856 83 F HA 0.557 5.082 4.527 -0.003 0.000 0.338 83 F C -0.247 175.728 175.800 0.293 0.000 1.100 83 F CA -1.343 56.725 58.000 0.112 0.000 1.150 83 F CB 0.076 39.127 39.000 0.085 0.000 1.101 83 F HN -0.097 nan 8.300 nan 0.000 0.548 84 Y N 1.056 121.335 120.300 -0.035 0.000 2.446 84 Y HA 0.526 5.076 4.550 -0.001 0.000 0.338 84 Y C 0.637 176.554 175.900 0.028 0.000 1.055 84 Y CA -2.641 55.495 58.100 0.061 0.000 1.101 84 Y CB 1.870 40.337 38.460 0.010 0.000 1.221 84 Y HN -0.075 nan 8.280 nan 0.000 0.460 85 S N 4.005 119.815 115.700 0.183 0.000 3.919 85 S HA 0.426 4.895 4.470 -0.002 0.000 0.245 85 S C -1.075 173.614 174.600 0.147 0.000 1.344 85 S CA -0.281 58.002 58.200 0.139 0.000 0.896 85 S CB -1.375 61.875 63.200 0.084 0.000 1.557 85 S HN 0.477 nan 8.310 nan 0.000 0.468 86 L N 4.466 125.672 121.223 -0.029 0.000 2.493 86 L HA 0.671 5.010 4.340 -0.002 0.000 0.265 86 L C -1.606 175.025 176.870 -0.399 0.000 0.954 86 L CA -0.230 54.500 54.840 -0.183 0.000 0.844 86 L CB 1.698 43.714 42.059 -0.072 0.000 1.302 86 L HN 0.176 nan 8.230 nan 0.000 0.405 87 K N 6.340 126.375 120.400 -0.608 0.000 2.507 87 K HA 0.583 4.902 4.320 -0.002 0.000 0.251 87 K C -1.638 174.867 176.600 -0.157 0.000 0.943 87 K CA -0.357 55.722 56.287 -0.347 0.000 0.794 87 K CB 2.397 34.729 32.500 -0.281 0.000 1.188 87 K HN 0.629 nan 8.250 nan 0.000 0.428 88 L N 4.731 125.888 121.223 -0.110 0.000 2.353 88 L HA 0.446 4.785 4.340 -0.002 0.000 0.270 88 L C -0.540 176.305 176.870 -0.043 0.000 1.003 88 L CA -0.814 53.981 54.840 -0.074 0.000 0.862 88 L CB 0.957 42.930 42.059 -0.144 0.000 1.221 88 L HN 0.317 nan 8.230 nan 0.000 0.430 89 I N 3.058 123.628 120.570 -0.001 0.000 2.321 89 I HA 0.358 4.527 4.170 -0.002 0.000 0.291 89 I C -0.048 176.064 176.117 -0.009 0.000 0.998 89 I CA -0.677 60.627 61.300 0.007 0.000 1.227 89 I CB 1.513 39.547 38.000 0.056 0.000 1.368 89 I HN 0.502 nan 8.210 nan 0.000 0.466 90 K N 6.645 127.033 120.400 -0.021 0.000 2.376 90 K HA 0.620 4.939 4.320 -0.002 0.000 0.257 90 K C -0.541 176.012 176.600 -0.078 0.000 0.939 90 K CA -0.749 55.520 56.287 -0.030 0.000 0.809 90 K CB 2.253 34.739 32.500 -0.022 0.000 1.121 90 K HN 0.283 nan 8.250 nan 0.000 0.425 91 R N 2.329 122.751 120.500 -0.131 0.000 2.628 91 R HA 0.429 4.768 4.340 -0.002 0.000 0.288 91 R C -1.416 174.672 176.300 -0.353 0.000 0.980 91 R CA -1.057 54.843 56.100 -0.334 0.000 0.891 91 R CB 1.626 31.580 30.300 -0.577 0.000 1.188 91 R HN 0.453 nan 8.270 nan 0.000 0.450 92 L N 3.760 124.772 121.223 -0.352 0.000 2.301 92 L HA 0.417 4.756 4.340 -0.002 0.000 0.278 92 L C -1.284 175.464 176.870 -0.204 0.000 1.022 92 L CA -0.414 54.309 54.840 -0.195 0.000 0.854 92 L CB 0.475 42.479 42.059 -0.091 0.000 1.226 92 L HN 0.461 nan 8.230 nan 0.000 0.429 93 Y N 3.971 124.338 120.300 0.112 0.000 2.350 93 Y HA 0.514 5.063 4.550 -0.001 0.000 0.340 93 Y C 0.090 176.108 175.900 0.197 0.000 1.006 93 Y CA -0.665 57.527 58.100 0.153 0.000 1.166 93 Y CB 1.245 39.860 38.460 0.257 0.000 1.168 93 Y HN 0.205 nan 8.280 nan 0.000 0.502 94 V N 3.946 124.011 119.914 0.252 0.000 2.459 94 V HA 0.101 4.220 4.120 -0.002 0.000 0.295 94 V C -0.021 176.163 176.094 0.150 0.000 1.029 94 V CA -1.191 61.208 62.300 0.166 0.000 0.874 94 V CB 1.635 33.499 31.823 0.069 0.000 0.985 94 V HN 0.758 nan 8.190 nan 0.000 0.438 95 D N 3.177 123.696 120.400 0.198 0.000 2.423 95 D HA 0.017 4.656 4.640 -0.002 0.000 0.238 95 D C 0.981 177.308 176.300 0.045 0.000 1.142 95 D CA -0.004 54.081 54.000 0.141 0.000 0.884 95 D CB 1.126 42.060 40.800 0.224 0.000 1.199 95 D HN 0.565 nan 8.370 nan 0.000 0.438 96 K N 1.986 122.390 120.400 0.006 0.000 2.147 96 K HA -0.176 4.143 4.320 -0.002 0.000 0.205 96 K C 2.130 178.735 176.600 0.009 0.000 1.049 96 K CA 1.606 57.893 56.287 0.001 0.000 0.936 96 K CB -0.262 32.228 32.500 -0.016 0.000 0.722 96 K HN 0.531 nan 8.250 nan 0.000 0.446 97 S N 0.791 116.500 115.700 0.016 0.000 2.465 97 S HA -0.087 4.382 4.470 -0.002 0.000 0.241 97 S C 1.700 176.304 174.600 0.005 0.000 1.000 97 S CA 1.015 59.223 58.200 0.013 0.000 0.964 97 S CB -0.496 62.715 63.200 0.019 0.000 0.763 97 S HN 0.209 nan 8.310 nan 0.000 0.512 98 L N -0.084 121.139 121.223 0.001 0.000 2.418 98 L HA 0.037 4.376 4.340 -0.002 0.000 0.218 98 L C -0.078 176.785 176.870 -0.013 0.000 1.125 98 L CA 0.155 54.984 54.840 -0.018 0.000 0.835 98 L CB -0.957 41.076 42.059 -0.044 0.000 0.953 98 L HN 0.419 nan 8.230 nan 0.000 0.454 99 N N 0.121 118.822 118.700 0.002 0.000 2.614 99 N HA -0.177 4.562 4.740 -0.002 0.000 0.276 99 N C 0.067 175.587 175.510 0.016 0.000 1.119 99 N CA 0.147 53.204 53.050 0.011 0.000 0.742 99 N CB -1.522 36.970 38.487 0.009 0.000 0.900 99 N HN 0.251 nan 8.380 nan 0.000 0.549 100 L N 0.140 121.382 121.223 0.031 0.000 2.543 100 L HA 0.384 4.723 4.340 -0.002 0.000 0.285 100 L C 1.172 178.096 176.870 0.090 0.000 1.236 100 L CA 0.558 55.433 54.840 0.058 0.000 0.871 100 L CB 0.380 42.518 42.059 0.132 0.000 1.121 100 L HN 0.575 nan 8.230 nan 0.000 0.501 101 S N 1.447 117.209 115.700 0.104 0.000 2.562 101 S HA 0.193 4.662 4.470 -0.002 0.000 0.281 101 S C 1.509 176.210 174.600 0.167 0.000 1.333 101 S CA 0.223 58.496 58.200 0.122 0.000 1.052 101 S CB 0.396 63.665 63.200 0.115 0.000 0.884 101 S HN 0.912 nan 8.310 nan 0.000 0.506 102 T N 4.219 118.837 114.554 0.105 0.000 2.857 102 T HA 0.001 4.350 4.350 -0.002 0.000 0.266 102 T C 2.320 177.069 174.700 0.082 0.000 1.048 102 T CA 1.586 63.735 62.100 0.082 0.000 1.139 102 T CB -0.835 68.064 68.868 0.051 0.000 0.874 102 T HN 0.869 nan 8.240 nan 0.000 0.455 103 E N 1.133 121.389 120.200 0.094 0.000 2.110 103 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 103 E C 1.674 178.347 176.600 0.121 0.000 0.988 103 E CA 1.236 57.689 56.400 0.088 0.000 0.804 103 E CB -1.152 28.599 29.700 0.085 0.000 0.745 103 E HN 0.688 nan 8.360 nan 0.000 0.458 104 F N 0.393 120.356 119.950 0.022 0.000 2.084 104 F HA -0.026 4.501 4.527 -0.000 0.000 0.296 104 F C 2.313 178.131 175.800 0.029 0.000 1.111 104 F CA 1.831 59.847 58.000 0.026 0.000 1.224 104 F CB -0.051 38.963 39.000 0.023 0.000 0.991 104 F HN 0.147 nan 8.300 nan 0.000 0.471 105 I N -0.360 120.188 120.570 -0.036 0.000 2.286 105 I HA -0.311 3.858 4.170 -0.002 0.000 0.248 105 I C 2.410 178.455 176.117 -0.119 0.000 1.115 105 I CA 1.373 62.597 61.300 -0.126 0.000 1.392 105 I CB -0.603 37.410 38.000 0.021 0.000 1.065 105 I HN 0.130 nan 8.210 nan 0.000 0.418 106 S N 0.377 116.044 115.700 -0.055 0.000 2.355 106 S HA -0.152 4.317 4.470 -0.002 0.000 0.222 106 S C 2.109 176.678 174.600 -0.052 0.000 1.031 106 S CA 1.674 59.852 58.200 -0.037 0.000 0.993 106 S CB -0.304 62.892 63.200 -0.007 0.000 0.859 106 S HN 0.606 nan 8.310 nan 0.000 0.453 107 S N 0.108 115.773 115.700 -0.058 0.000 2.515 107 S HA 0.033 4.502 4.470 -0.002 0.000 0.231 107 S C 1.475 176.041 174.600 -0.056 0.000 0.987 107 S CA 1.021 59.197 58.200 -0.040 0.000 0.936 107 S CB -0.293 62.904 63.200 -0.005 0.000 0.766 107 S HN 0.359 nan 8.310 nan 0.000 0.528 108 T N 0.422 114.885 114.554 -0.151 0.000 2.990 108 T HA 0.272 4.621 4.350 -0.002 0.000 0.250 108 T C 2.110 176.789 174.700 -0.035 0.000 1.041 108 T CA 0.829 62.856 62.100 -0.122 0.000 1.010 108 T CB -0.076 68.439 68.868 -0.588 0.000 1.003 108 T HN 0.652 nan 8.240 nan 0.000 0.499 109 K N 1.560 121.918 120.400 -0.070 0.000 2.009 109 K HA -0.051 4.268 4.320 -0.002 0.000 0.210 109 K C 2.406 178.988 176.600 -0.031 0.000 1.049 109 K CA 2.038 58.298 56.287 -0.045 0.000 0.929 109 K CB -1.302 31.174 32.500 -0.041 0.000 0.714 109 K HN 0.503 nan 8.250 nan 0.000 0.440 110 R N 0.635 121.114 120.500 -0.035 0.000 2.055 110 R HA 0.068 4.407 4.340 -0.002 0.000 0.226 110 R C 0.706 176.948 176.300 -0.096 0.000 1.135 110 R CA 1.449 57.523 56.100 -0.044 0.000 0.959 110 R CB -1.922 28.366 30.300 -0.019 0.000 0.854 110 R HN 0.594 nan 8.270 nan 0.000 0.431 111 P HA -0.063 nan 4.420 nan 0.000 0.221 111 P C -0.339 176.586 177.300 -0.625 0.000 1.150 111 P CA 0.818 63.677 63.100 -0.402 0.000 0.800 111 P CB 0.037 31.436 31.700 -0.501 0.000 0.787 112 Y N -1.213 119.040 120.300 -0.078 0.000 2.669 112 Y HA 0.529 5.078 4.550 -0.001 0.000 0.302 112 Y C 0.584 176.429 175.900 -0.091 0.000 1.000 112 Y CA -1.198 56.845 58.100 -0.095 0.000 1.222 112 Y CB -0.403 37.984 38.460 -0.121 0.000 1.209 112 Y HN -0.173 nan 8.280 nan 0.000 0.571 113 A N 1.198 124.014 122.820 -0.006 0.000 2.566 113 A HA 0.360 4.679 4.320 -0.002 0.000 0.245 113 A C 1.526 179.103 177.584 -0.011 0.000 1.056 113 A CA 1.061 53.089 52.037 -0.016 0.000 0.757 113 A CB -0.517 18.461 19.000 -0.037 0.000 0.979 113 A HN 0.933 nan 8.150 nan 0.000 0.508 114 K N 1.530 121.924 120.400 -0.011 0.000 3.547 114 K HA -0.234 4.085 4.320 -0.002 0.000 0.309 114 K C 0.587 177.169 176.600 -0.030 0.000 1.324 114 K CA 2.452 58.730 56.287 -0.015 0.000 0.988 114 K CB -2.614 29.879 32.500 -0.012 0.000 1.261 114 K HN 0.929 nan 8.250 nan 0.000 0.444 115 E N -1.298 118.888 120.200 -0.023 0.000 2.489 115 E HA 0.324 4.673 4.350 -0.002 0.000 0.193 115 E C 0.346 176.884 176.600 -0.103 0.000 1.057 115 E CA 0.266 56.635 56.400 -0.052 0.000 0.866 115 E CB 0.173 29.876 29.700 0.005 0.000 0.916 115 E HN 0.639 nan 8.360 nan 0.000 0.500 116 L N 1.204 122.381 121.223 -0.077 0.000 2.381 116 L HA 0.366 4.705 4.340 -0.002 0.000 0.274 116 L C -1.301 175.543 176.870 -0.043 0.000 0.988 116 L CA -0.310 54.489 54.840 -0.069 0.000 0.824 116 L CB 1.565 43.607 42.059 -0.029 0.000 1.263 116 L HN -0.220 nan 8.230 nan 0.000 0.410 117 E N 2.263 122.440 120.200 -0.039 0.000 2.308 117 E HA 0.438 4.787 4.350 -0.002 0.000 0.275 117 E C -1.178 175.481 176.600 0.098 0.000 0.890 117 E CA -0.781 55.647 56.400 0.046 0.000 0.754 117 E CB 2.070 31.837 29.700 0.112 0.000 1.207 117 E HN 0.654 nan 8.360 nan 0.000 0.426 118 T N -0.842 113.753 114.554 0.069 0.000 2.799 118 T HA 0.632 4.981 4.350 -0.002 0.000 0.286 118 T C 0.187 174.878 174.700 -0.014 0.000 0.973 118 T CA -0.626 61.499 62.100 0.041 0.000 1.035 118 T CB 0.810 69.695 68.868 0.029 0.000 0.932 118 T HN 0.292 nan 8.240 nan 0.000 0.469 119 V N -0.718 119.131 119.914 -0.107 0.000 3.167 119 V HA 0.706 4.825 4.120 -0.002 0.000 0.310 119 V C -1.251 174.653 176.094 -0.317 0.000 1.207 119 V CA -1.144 60.995 62.300 -0.269 0.000 1.059 119 V CB 2.168 33.688 31.823 -0.506 0.000 1.079 119 V HN 0.796 nan 8.190 nan 0.000 0.446 120 D N 0.081 120.288 120.400 -0.322 0.000 2.493 120 D HA 0.465 5.104 4.640 -0.002 0.000 0.235 120 D C 0.388 176.568 176.300 -0.200 0.000 1.117 120 D CA -0.306 53.577 54.000 -0.195 0.000 0.930 120 D CB 0.398 41.137 40.800 -0.101 0.000 1.010 120 D HN 0.509 nan 8.370 nan 0.000 0.514 121 F N 1.690 121.629 119.950 -0.019 0.000 2.206 121 F HA -0.055 4.471 4.527 -0.002 0.000 0.298 121 F C 2.712 178.501 175.800 -0.019 0.000 1.090 121 F CA 1.079 59.065 58.000 -0.024 0.000 1.323 121 F CB 0.061 39.048 39.000 -0.021 0.000 1.028 121 F HN 0.314 nan 8.300 nan 0.000 0.492 122 K N -0.180 120.314 120.400 0.157 0.000 2.025 122 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 122 K C 1.561 178.192 176.600 0.050 0.000 1.049 122 K CA 2.054 58.394 56.287 0.088 0.000 0.933 122 K CB -0.879 31.659 32.500 0.063 0.000 0.714 122 K HN 0.230 nan 8.250 nan 0.000 0.438 123 D N -1.298 119.120 120.400 0.029 0.000 2.394 123 D HA 0.106 4.745 4.640 -0.002 0.000 0.226 123 D C 0.811 177.113 176.300 0.004 0.000 0.990 123 D CA 1.264 55.271 54.000 0.012 0.000 0.902 123 D CB 0.618 41.420 40.800 0.003 0.000 1.038 123 D HN 0.415 nan 8.370 nan 0.000 0.499 124 K N 1.252 121.647 120.400 -0.009 0.000 2.901 124 K HA 0.280 4.599 4.320 -0.002 0.000 0.199 124 K C 0.902 177.493 176.600 -0.016 0.000 1.140 124 K CA -0.276 55.999 56.287 -0.019 0.000 1.030 124 K CB -0.389 32.087 32.500 -0.039 0.000 1.437 124 K HN -0.036 nan 8.250 nan 0.000 0.552 125 L N 0.681 121.917 121.223 0.022 0.000 2.017 125 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 125 L C 2.612 179.504 176.870 0.036 0.000 1.073 125 L CA 3.169 58.046 54.840 0.061 0.000 0.745 125 L CB -0.267 41.839 42.059 0.078 0.000 0.894 125 L HN 0.586 nan 8.230 nan 0.000 0.432 126 E N -0.132 120.078 120.200 0.016 0.000 2.051 126 E HA -0.217 4.132 4.350 -0.002 0.000 0.192 126 E C 2.125 178.721 176.600 -0.007 0.000 0.991 126 E CA 2.020 58.424 56.400 0.007 0.000 0.799 126 E CB -1.477 28.226 29.700 0.004 0.000 0.748 126 E HN 0.740 nan 8.360 nan 0.000 0.449 127 E N 0.300 120.488 120.200 -0.019 0.000 2.106 127 E HA -0.114 4.235 4.350 -0.002 0.000 0.192 127 E C 2.379 178.945 176.600 -0.057 0.000 0.984 127 E CA 1.641 58.021 56.400 -0.033 0.000 0.806 127 E CB -1.321 28.358 29.700 -0.035 0.000 0.750 127 E HN 0.567 nan 8.360 nan 0.000 0.458 128 T N 0.581 115.085 114.554 -0.083 0.000 2.674 128 T HA -0.131 4.218 4.350 -0.002 0.000 0.265 128 T C 2.084 176.716 174.700 -0.114 0.000 1.039 128 T CA 1.377 63.383 62.100 -0.157 0.000 1.150 128 T CB -0.191 68.512 68.868 -0.274 0.000 0.864 128 T HN 0.382 nan 8.240 nan 0.000 0.427 129 K N 0.422 120.804 120.400 -0.030 0.000 2.074 129 K HA -0.112 4.207 4.320 -0.002 0.000 0.209 129 K C 2.599 179.184 176.600 -0.024 0.000 1.048 129 K CA 1.479 57.763 56.287 -0.004 0.000 0.926 129 K CB -0.607 31.909 32.500 0.026 0.000 0.713 129 K HN 0.424 nan 8.250 nan 0.000 0.444 130 G N 0.461 109.247 108.800 -0.023 0.000 2.402 130 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.216 130 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.216 130 G C 1.752 176.637 174.900 -0.025 0.000 1.162 130 G CA 1.255 46.345 45.100 -0.017 0.000 0.777 130 G HN 0.467 nan 8.290 nan 0.000 0.539 131 Q N 0.538 120.308 119.800 -0.049 0.000 2.124 131 Q HA 0.078 4.417 4.340 -0.002 0.000 0.202 131 Q C 2.467 178.430 176.000 -0.061 0.000 0.977 131 Q CA 1.516 57.287 55.803 -0.053 0.000 0.850 131 Q CB -0.541 28.151 28.738 -0.077 0.000 0.901 131 Q HN 0.642 nan 8.270 nan 0.000 0.429 132 I N 0.431 120.927 120.570 -0.123 0.000 2.333 132 I HA -0.189 3.980 4.170 -0.002 0.000 0.246 132 I C 2.074 178.182 176.117 -0.015 0.000 1.106 132 I CA 0.897 62.105 61.300 -0.154 0.000 1.411 132 I CB -0.196 37.593 38.000 -0.351 0.000 1.082 132 I HN 0.355 nan 8.210 nan 0.000 0.420 133 N N 1.163 119.860 118.700 -0.005 0.000 2.104 133 N HA -0.186 4.553 4.740 -0.002 0.000 0.190 133 N C 1.602 177.143 175.510 0.052 0.000 1.024 133 N CA 1.317 54.388 53.050 0.035 0.000 0.853 133 N CB -0.550 37.952 38.487 0.026 0.000 1.008 133 N HN 0.376 nan 8.380 nan 0.000 0.424 134 N N 0.323 119.044 118.700 0.036 0.000 2.106 134 N HA -0.089 4.650 4.740 -0.002 0.000 0.188 134 N C 1.778 177.325 175.510 0.062 0.000 1.029 134 N CA 0.774 53.849 53.050 0.042 0.000 0.848 134 N CB -0.303 38.200 38.487 0.026 0.000 1.007 134 N HN 0.149 nan 8.380 nan 0.000 0.423 135 S N 1.104 116.844 115.700 0.067 0.000 2.365 135 S HA -0.081 4.388 4.470 -0.002 0.000 0.225 135 S C 1.990 176.664 174.600 0.122 0.000 1.039 135 S CA 0.830 59.087 58.200 0.094 0.000 1.033 135 S CB -0.131 63.140 63.200 0.118 0.000 0.887 135 S HN 0.159 nan 8.310 nan 0.000 0.447 136 I N 1.873 122.528 120.570 0.142 0.000 2.252 136 I HA -0.092 4.077 4.170 -0.002 0.000 0.245 136 I C 2.515 178.747 176.117 0.192 0.000 1.102 136 I CA 1.324 62.727 61.300 0.172 0.000 1.385 136 I CB -1.335 36.769 38.000 0.173 0.000 1.064 136 I HN 0.456 nan 8.210 nan 0.000 0.414 137 K N 1.255 121.749 120.400 0.157 0.000 2.020 137 K HA -0.290 4.029 4.320 -0.002 0.000 0.212 137 K C 1.804 178.479 176.600 0.126 0.000 1.050 137 K CA 2.491 58.862 56.287 0.140 0.000 0.929 137 K CB -0.196 32.356 32.500 0.087 0.000 0.714 137 K HN 0.202 nan 8.250 nan 0.000 0.443 138 D N 0.116 120.579 120.400 0.105 0.000 2.097 138 D HA -0.134 4.505 4.640 -0.002 0.000 0.195 138 D C 2.038 178.407 176.300 0.115 0.000 0.989 138 D CA 1.157 55.212 54.000 0.092 0.000 0.827 138 D CB 0.049 40.893 40.800 0.073 0.000 0.966 138 D HN 0.224 nan 8.370 nan 0.000 0.456 139 L N -0.396 120.907 121.223 0.133 0.000 2.275 139 L HA -0.041 4.298 4.340 -0.002 0.000 0.215 139 L C 1.880 178.872 176.870 0.203 0.000 1.119 139 L CA 1.397 56.321 54.840 0.140 0.000 0.790 139 L CB -0.354 41.781 42.059 0.126 0.000 0.919 139 L HN 0.240 nan 8.230 nan 0.000 0.443 140 T N -5.248 109.472 114.554 0.277 0.000 3.214 140 T HA 0.095 4.444 4.350 -0.002 0.000 0.264 140 T C 0.184 175.071 174.700 0.312 0.000 1.012 140 T CA -0.438 61.924 62.100 0.436 0.000 0.901 140 T CB -0.147 69.104 68.868 0.639 0.000 1.070 140 T HN 0.246 nan 8.240 nan 0.000 0.561 141 D N 1.258 121.777 120.400 0.198 0.000 2.723 141 D HA -0.182 4.457 4.640 -0.002 0.000 0.236 141 D C 1.294 177.614 176.300 0.034 0.000 1.138 141 D CA 1.344 55.410 54.000 0.110 0.000 0.676 141 D CB -1.759 39.122 40.800 0.135 0.000 1.069 141 D HN 0.976 nan 8.370 nan 0.000 0.430 142 G N -0.612 108.213 108.800 0.042 0.000 2.205 142 G HA2 -0.452 3.507 3.960 -0.002 0.000 0.261 142 G HA3 -0.452 3.507 3.960 -0.002 0.000 0.261 142 G C 0.696 175.551 174.900 -0.075 0.000 0.980 142 G CA 1.145 46.241 45.100 -0.006 0.000 0.632 142 G HN 0.635 nan 8.290 nan 0.000 0.533 143 H N -0.404 118.522 119.070 -0.241 0.000 2.357 143 H HA 0.279 4.834 4.556 -0.002 0.000 0.301 143 H C 0.774 175.799 175.328 -0.505 0.000 1.082 143 H CA 1.396 57.147 56.048 -0.495 0.000 1.342 143 H CB -0.106 29.121 29.762 -0.893 0.000 1.389 143 H HN 0.382 nan 8.280 nan 0.000 0.511 144 F N 1.465 121.434 119.950 0.031 0.000 2.309 144 F HA 0.178 4.704 4.527 -0.002 0.000 0.366 144 F C 0.889 176.692 175.800 0.005 0.000 1.104 144 F CA -0.748 57.261 58.000 0.015 0.000 1.179 144 F CB 1.147 40.212 39.000 0.109 0.000 1.437 144 F HN 0.235 nan 8.300 nan 0.000 0.528 145 E N 1.136 121.385 120.200 0.082 0.000 2.012 145 E HA -0.131 4.218 4.350 -0.002 0.000 0.197 145 E C 0.815 177.460 176.600 0.074 0.000 1.007 145 E CA 1.518 57.946 56.400 0.045 0.000 0.816 145 E CB -0.431 29.265 29.700 -0.006 0.000 0.762 145 E HN 0.486 nan 8.360 nan 0.000 0.451 146 N N 0.067 118.817 118.700 0.083 0.000 2.690 146 N HA 0.404 5.143 4.740 -0.002 0.000 0.255 146 N C 0.140 175.699 175.510 0.082 0.000 1.195 146 N CA -0.054 53.037 53.050 0.069 0.000 0.790 146 N CB -0.291 38.222 38.487 0.042 0.000 1.216 146 N HN 0.189 nan 8.380 nan 0.000 0.528 147 I N -0.120 120.505 120.570 0.092 0.000 2.614 147 I HA 0.061 4.230 4.170 -0.002 0.000 0.258 147 I C 1.291 177.438 176.117 0.051 0.000 1.189 147 I CA 1.028 62.372 61.300 0.074 0.000 1.462 147 I CB 0.422 38.456 38.000 0.057 0.000 1.092 147 I HN 0.633 nan 8.210 nan 0.000 0.442 148 L N 0.520 121.770 121.223 0.045 0.000 2.592 148 L HA 0.268 4.607 4.340 -0.002 0.000 0.227 148 L C 1.487 178.373 176.870 0.026 0.000 1.127 148 L CA -0.331 54.528 54.840 0.032 0.000 0.884 148 L CB -0.707 41.368 42.059 0.027 0.000 1.065 148 L HN 0.175 nan 8.230 nan 0.000 0.457 153 V N 1.090 120.956 119.914 -0.079 0.000 2.785 153 V HA 0.819 4.938 4.120 -0.002 0.000 0.300 153 V C -0.016 176.016 176.094 -0.103 0.000 1.062 153 V CA -0.275 61.931 62.300 -0.157 0.000 1.029 153 V CB 0.503 32.179 31.823 -0.245 0.000 1.024 153 V HN 1.181 nan 8.190 nan 0.000 0.477 154 N N 0.264 118.883 118.700 -0.134 0.000 3.278 154 N HA 0.398 5.137 4.740 -0.002 0.000 0.307 154 N C 0.063 175.551 175.510 -0.038 0.000 1.551 154 N CA -0.010 53.006 53.050 -0.056 0.000 0.794 154 N CB 0.476 38.936 38.487 -0.045 0.000 1.770 154 N HN 0.557 nan 8.380 nan 0.000 0.612 155 D N -1.761 118.645 120.400 0.010 0.000 2.371 155 D HA -0.089 4.549 4.640 -0.002 0.000 0.221 155 D C 0.761 177.078 176.300 0.028 0.000 0.986 155 D CA 0.816 54.846 54.000 0.051 0.000 0.899 155 D CB -0.089 40.738 40.800 0.045 0.000 0.902 155 D HN 0.354 nan 8.370 nan 0.000 0.530 156 Q N 0.059 119.846 119.800 -0.021 0.000 2.425 156 Q HA 0.080 4.419 4.340 -0.002 0.000 0.204 156 Q C 0.200 176.158 176.000 -0.071 0.000 0.933 156 Q CA 0.361 56.145 55.803 -0.031 0.000 0.939 156 Q CB -0.043 28.675 28.738 -0.033 0.000 1.044 156 Q HN 0.272 nan 8.270 nan 0.000 0.513 157 T N 2.291 116.748 114.554 -0.161 0.000 2.867 157 T HA 0.036 4.385 4.350 -0.002 0.000 0.297 157 T C 1.165 175.780 174.700 -0.141 0.000 0.989 157 T CA 0.231 62.144 62.100 -0.311 0.000 1.159 157 T CB 0.758 69.103 68.868 -0.872 0.000 0.928 157 T HN 0.026 nan 8.240 nan 0.000 0.538 158 K N 2.808 123.150 120.400 -0.097 0.000 2.161 158 K HA 0.304 4.623 4.320 -0.002 0.000 0.205 158 K C 0.680 177.280 176.600 -0.000 0.000 1.035 158 K CA 0.756 57.026 56.287 -0.027 0.000 0.970 158 K CB 0.439 32.889 32.500 -0.083 0.000 0.866 158 K HN 0.506 nan 8.250 nan 0.000 0.461 159 I N 1.799 122.327 120.570 -0.070 0.000 2.498 159 I HA 0.256 4.425 4.170 -0.002 0.000 0.290 159 I C -1.317 174.797 176.117 -0.005 0.000 1.032 159 I CA -1.148 60.136 61.300 -0.026 0.000 1.073 159 I CB 2.343 40.248 38.000 -0.158 0.000 1.251 159 I HN -0.096 nan 8.210 nan 0.000 0.426 160 L N 7.778 129.065 121.223 0.107 0.000 2.349 160 L HA 0.588 4.927 4.340 -0.002 0.000 0.278 160 L C -1.005 175.970 176.870 0.175 0.000 0.996 160 L CA -0.414 54.497 54.840 0.118 0.000 0.825 160 L CB 1.754 43.896 42.059 0.138 0.000 1.243 160 L HN 0.316 nan 8.230 nan 0.000 0.412 161 V N 6.030 126.018 119.914 0.123 0.000 2.432 161 V HA 0.468 4.587 4.120 -0.002 0.000 0.275 161 V C -0.273 175.905 176.094 0.140 0.000 1.043 161 V CA -0.429 61.935 62.300 0.107 0.000 0.925 161 V CB 1.538 33.423 31.823 0.103 0.000 0.985 161 V HN 0.560 nan 8.190 nan 0.000 0.466 162 V N 5.521 125.510 119.914 0.124 0.000 2.444 162 V HA 0.433 4.552 4.120 -0.002 0.000 0.294 162 V C -0.209 175.924 176.094 0.066 0.000 1.022 162 V CA -0.761 61.618 62.300 0.131 0.000 0.850 162 V CB 1.696 33.664 31.823 0.242 0.000 0.992 162 V HN 0.947 nan 8.190 nan 0.000 0.426 163 N N 2.949 121.679 118.700 0.050 0.000 2.372 163 N HA 0.792 5.531 4.740 -0.002 0.000 0.285 163 N C -0.686 174.709 175.510 -0.191 0.000 1.008 163 N CA -0.426 52.603 53.050 -0.034 0.000 0.880 163 N CB 2.194 40.700 38.487 0.031 0.000 1.239 163 N HN 0.811 nan 8.380 nan 0.000 0.484 164 A N 1.588 124.303 122.820 -0.175 0.000 2.385 164 A HA 0.816 5.135 4.320 -0.002 0.000 0.290 164 A C -1.177 176.381 177.584 -0.043 0.000 1.094 164 A CA -0.536 51.314 52.037 -0.311 0.000 0.729 164 A CB 1.034 19.866 19.000 -0.281 0.000 1.194 164 A HN 0.664 nan 8.150 nan 0.000 0.442 165 A N 1.885 124.753 122.820 0.079 0.000 2.449 165 A HA 0.908 5.227 4.320 -0.002 0.000 0.302 165 A C -1.050 176.916 177.584 0.637 0.000 1.048 165 A CA -0.520 51.714 52.037 0.328 0.000 0.708 165 A CB 1.073 20.226 19.000 0.254 0.000 1.274 165 A HN 1.996 nan 8.150 nan 0.000 0.410 166 Y N -0.443 120.108 120.300 0.418 0.000 2.597 166 Y HA 0.858 5.407 4.550 -0.001 0.000 0.340 166 Y C -1.814 174.225 175.900 0.232 0.000 1.097 166 Y CA -2.266 55.962 58.100 0.215 0.000 1.037 166 Y CB 1.459 39.857 38.460 -0.104 0.000 1.305 166 Y HN 0.877 nan 8.280 nan 0.000 0.463 167 F N 2.326 122.242 119.950 -0.057 0.000 2.605 167 F HA 0.634 5.161 4.527 -0.001 0.000 0.320 167 F C -2.158 173.511 175.800 -0.218 0.000 1.159 167 F CA -1.638 56.242 58.000 -0.201 0.000 0.999 167 F CB 1.750 40.564 39.000 -0.311 0.000 1.258 167 F HN 0.503 nan 8.300 nan 0.000 0.464 168 V N 5.930 125.571 119.914 -0.455 0.000 2.311 168 V HA 0.534 4.653 4.120 -0.002 0.000 0.275 168 V C 0.813 176.207 176.094 -1.167 0.000 1.022 168 V CA -0.476 61.442 62.300 -0.636 0.000 0.830 168 V CB 0.836 32.484 31.823 -0.291 0.000 1.012 168 V HN 0.981 nan 8.190 nan 0.000 0.452 169 G N 3.746 111.665 108.800 -1.467 0.000 2.432 169 G HA2 0.354 4.313 3.960 -0.002 0.000 0.239 169 G HA3 0.354 4.313 3.960 -0.002 0.000 0.239 169 G C -0.298 174.086 174.900 -0.859 0.000 1.291 169 G CA -0.186 43.951 45.100 -1.605 0.000 0.863 169 G HN 0.648 nan 8.290 nan 0.000 0.560 170 K N 1.628 121.676 120.400 -0.587 0.000 2.604 170 K HA 0.238 4.557 4.320 -0.002 0.000 0.247 170 K C -0.842 175.742 176.600 -0.026 0.000 0.956 170 K CA -0.729 55.387 56.287 -0.285 0.000 0.896 170 K CB 1.062 33.423 32.500 -0.232 0.000 1.131 170 K HN 0.590 nan 8.250 nan 0.000 0.440 171 W N 4.221 125.611 121.300 0.151 0.000 2.137 171 W HA 0.074 4.733 4.660 -0.002 0.000 0.344 171 W C 1.742 178.297 176.519 0.060 0.000 1.286 171 W CA -0.392 56.993 57.345 0.067 0.000 1.240 171 W CB 0.449 29.917 29.460 0.013 0.000 1.141 171 W HN 0.560 nan 8.180 nan 0.000 0.579 172 M N 1.121 120.920 119.600 0.331 0.000 2.132 172 M HA -0.073 4.406 4.480 -0.002 0.000 0.263 172 M C 0.028 176.397 176.300 0.115 0.000 1.065 172 M CA 1.902 57.317 55.300 0.190 0.000 1.122 172 M CB 0.006 32.691 32.600 0.142 0.000 1.365 172 M HN 0.234 nan 8.290 nan 0.000 0.411 173 K N 2.187 122.644 120.400 0.095 0.000 2.449 173 K HA 0.220 4.539 4.320 -0.002 0.000 0.257 173 K C -0.865 175.694 176.600 -0.068 0.000 0.989 173 K CA -0.535 55.728 56.287 -0.039 0.000 0.916 173 K CB 1.456 33.854 32.500 -0.171 0.000 1.136 173 K HN 0.190 nan 8.250 nan 0.000 0.439 174 K N 1.795 122.202 120.400 0.012 0.000 2.336 174 K HA 0.129 4.448 4.320 -0.002 0.000 0.262 174 K C -0.829 175.700 176.600 -0.117 0.000 0.992 174 K CA 0.028 56.361 56.287 0.078 0.000 0.927 174 K CB 0.368 32.943 32.500 0.125 0.000 0.956 174 K HN 0.129 nan 8.250 nan 0.000 0.495 175 F N 1.514 121.458 119.950 -0.011 0.000 2.394 175 F HA 0.262 4.788 4.527 -0.002 0.000 0.340 175 F C -1.751 174.045 175.800 -0.008 0.000 1.105 175 F CA -2.443 55.529 58.000 -0.048 0.000 1.124 175 F CB 0.972 39.925 39.000 -0.078 0.000 1.145 175 F HN 0.469 nan 8.300 nan 0.000 0.505 176 P HA 0.057 nan 4.420 nan 0.000 0.271 176 P C 0.124 177.484 177.300 0.101 0.000 1.233 176 P CA 0.121 63.275 63.100 0.090 0.000 0.764 176 P CB 0.762 32.493 31.700 0.050 0.000 0.825 177 E N 1.811 122.058 120.200 0.079 0.000 2.160 177 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 177 E C 1.742 178.368 176.600 0.042 0.000 0.991 177 E CA 1.742 58.177 56.400 0.059 0.000 0.810 177 E CB -0.083 29.643 29.700 0.044 0.000 0.742 177 E HN 0.568 nan 8.360 nan 0.000 0.466 178 S N 0.635 116.358 115.700 0.039 0.000 2.447 178 S HA -0.119 4.350 4.470 -0.002 0.000 0.233 178 S C 1.553 176.171 174.600 0.031 0.000 1.006 178 S CA 0.870 59.088 58.200 0.029 0.000 0.957 178 S CB 0.016 63.230 63.200 0.024 0.000 0.773 178 S HN 0.096 nan 8.310 nan 0.000 0.507 179 E N 1.172 121.397 120.200 0.042 0.000 2.474 179 E HA 0.198 4.547 4.350 -0.002 0.000 0.195 179 E C -0.233 176.390 176.600 0.038 0.000 1.039 179 E CA 0.087 56.513 56.400 0.043 0.000 0.881 179 E CB 0.219 29.952 29.700 0.055 0.000 0.970 179 E HN 0.396 nan 8.360 nan 0.000 0.486 180 T N 2.059 116.631 114.554 0.030 0.000 2.751 180 T HA 0.428 4.777 4.350 -0.002 0.000 0.290 180 T C 0.125 174.833 174.700 0.013 0.000 0.919 180 T CA 0.132 62.237 62.100 0.007 0.000 1.136 180 T CB 0.364 69.228 68.868 -0.007 0.000 0.875 180 T HN 0.103 nan 8.240 nan 0.000 0.532 181 K N 2.850 123.259 120.400 0.015 0.000 2.340 181 K HA 0.544 4.863 4.320 -0.002 0.000 0.244 181 K C 0.050 176.668 176.600 0.031 0.000 0.973 181 K CA -0.935 55.366 56.287 0.023 0.000 0.828 181 K CB 1.096 33.612 32.500 0.026 0.000 1.226 181 K HN 0.678 nan 8.250 nan 0.000 0.437 185 F N 3.307 123.310 119.950 0.088 0.000 2.424 185 F HA 0.434 4.960 4.527 -0.002 0.000 0.356 185 F C 0.812 176.670 175.800 0.097 0.000 1.110 185 F CA -0.413 57.658 58.000 0.118 0.000 1.161 185 F CB 1.031 40.122 39.000 0.153 0.000 1.115 185 F HN 0.139 nan 8.300 nan 0.000 0.507 186 R N 6.488 126.773 120.500 -0.359 0.000 2.296 186 R HA 0.200 4.539 4.340 -0.002 0.000 0.323 186 R C 0.597 176.804 176.300 -0.155 0.000 1.067 186 R CA -0.294 55.691 56.100 -0.192 0.000 0.946 186 R CB 0.491 30.687 30.300 -0.173 0.000 0.991 186 R HN 0.749 nan 8.270 nan 0.000 0.448 187 L N 2.343 123.603 121.223 0.061 0.000 2.240 187 L HA 0.000 4.339 4.340 -0.002 0.000 0.211 187 L C 0.331 177.232 176.870 0.051 0.000 1.106 187 L CA 1.130 56.040 54.840 0.117 0.000 0.793 187 L CB -0.470 41.651 42.059 0.103 0.000 0.927 187 L HN 0.781 nan 8.230 nan 0.000 0.446 188 N N -4.656 114.053 118.700 0.015 0.000 3.364 188 N HA 0.272 5.011 4.740 -0.002 0.000 0.294 188 N C 0.611 176.108 175.510 -0.023 0.000 1.562 188 N CA -0.078 52.972 53.050 0.001 0.000 0.862 188 N CB 0.304 38.795 38.487 0.006 0.000 1.691 188 N HN -0.327 nan 8.380 nan 0.000 0.572 189 K N -0.867 119.516 120.400 -0.027 0.000 2.127 189 K HA -0.135 4.183 4.320 -0.002 0.000 0.208 189 K C 1.780 178.362 176.600 -0.029 0.000 1.047 189 K CA 2.875 59.139 56.287 -0.038 0.000 0.927 189 K CB -1.894 30.587 32.500 -0.031 0.000 0.716 189 K HN 0.804 nan 8.250 nan 0.000 0.450 190 T N -2.529 112.015 114.554 -0.016 0.000 3.071 190 T HA 0.101 4.450 4.350 -0.002 0.000 0.239 190 T C 0.406 175.106 174.700 0.000 0.000 0.997 190 T CA 0.020 62.115 62.100 -0.009 0.000 1.134 190 T CB -0.027 68.838 68.868 -0.005 0.000 0.928 190 T HN 0.350 nan 8.240 nan 0.000 0.453 191 D N 2.034 122.438 120.400 0.007 0.000 2.362 191 D HA 0.499 5.138 4.640 -0.002 0.000 0.242 191 D C -0.443 175.878 176.300 0.036 0.000 1.132 191 D CA 0.523 54.536 54.000 0.021 0.000 0.907 191 D CB 1.197 42.013 40.800 0.025 0.000 1.195 191 D HN 0.199 nan 8.370 nan 0.000 0.429 192 T N 1.086 115.670 114.554 0.051 0.000 2.909 192 T HA 0.506 4.854 4.350 -0.002 0.000 0.299 192 T C -0.772 173.986 174.700 0.097 0.000 1.073 192 T CA -0.722 61.424 62.100 0.077 0.000 0.999 192 T CB 1.872 70.775 68.868 0.057 0.000 1.098 192 T HN 0.266 nan 8.240 nan 0.000 0.477 193 K N 3.067 123.557 120.400 0.149 0.000 2.535 193 K HA 0.555 4.874 4.320 -0.002 0.000 0.251 193 K C -2.948 173.747 176.600 0.158 0.000 0.942 193 K CA -2.033 54.330 56.287 0.127 0.000 0.798 193 K CB 1.874 34.434 32.500 0.102 0.000 1.267 193 K HN 0.217 nan 8.250 nan 0.000 0.434 194 P HA 0.030 nan 4.420 nan 0.000 0.268 194 P C -1.341 176.028 177.300 0.116 0.000 1.205 194 P CA -0.481 62.685 63.100 0.109 0.000 0.771 194 P CB 1.013 32.757 31.700 0.072 0.000 0.858 195 V N 3.032 123.026 119.914 0.134 0.000 3.087 195 V HA 0.227 4.346 4.120 -0.002 0.000 0.306 195 V C -1.198 174.953 176.094 0.094 0.000 1.187 195 V CA -0.788 61.587 62.300 0.124 0.000 0.999 195 V CB 2.527 34.454 31.823 0.174 0.000 1.049 195 V HN 0.271 nan 8.190 nan 0.000 0.431 196 Q N 4.012 123.850 119.800 0.063 0.000 2.344 196 Q HA 0.318 4.657 4.340 -0.002 0.000 0.253 196 Q C -0.540 175.467 176.000 0.012 0.000 1.050 196 Q CA -0.005 55.816 55.803 0.030 0.000 0.912 196 Q CB 0.932 29.674 28.738 0.006 0.000 1.258 196 Q HN 0.649 nan 8.270 nan 0.000 0.443 197 M N 3.598 123.210 119.600 0.019 0.000 2.108 197 M HA 0.291 4.770 4.480 -0.002 0.000 0.354 197 M C -0.613 175.644 176.300 -0.072 0.000 1.229 197 M CA 0.212 55.509 55.300 -0.005 0.000 1.081 197 M CB 0.640 33.269 32.600 0.048 0.000 1.606 197 M HN 0.472 nan 8.290 nan 0.000 0.467 198 M N 4.030 123.506 119.600 -0.206 0.000 2.249 198 M HA 0.341 4.820 4.480 -0.002 0.000 0.351 198 M C -0.714 175.514 176.300 -0.120 0.000 1.180 198 M CA -0.028 55.084 55.300 -0.312 0.000 1.127 198 M CB 0.639 32.685 32.600 -0.922 0.000 1.546 198 M HN 0.591 nan 8.290 nan 0.000 0.461 199 N N 3.787 122.562 118.700 0.126 0.000 2.295 199 N HA 0.781 5.520 4.740 -0.002 0.000 0.293 199 N C -1.112 174.553 175.510 0.258 0.000 1.040 199 N CA -0.757 52.410 53.050 0.195 0.000 0.840 199 N CB 2.074 40.612 38.487 0.086 0.000 1.468 199 N HN 0.718 nan 8.380 nan 0.000 0.478 200 M N -1.361 118.337 119.600 0.164 0.000 2.773 200 M HA 0.568 5.047 4.480 -0.002 0.000 0.270 200 M C -1.911 174.382 176.300 -0.013 0.000 1.238 200 M CA -0.740 54.563 55.300 0.004 0.000 0.832 200 M CB 2.671 35.131 32.600 -0.234 0.000 1.672 200 M HN 0.310 nan 8.290 nan 0.000 0.480 201 E N 1.001 121.175 120.200 -0.042 0.000 2.255 201 E HA 0.775 5.124 4.350 -0.002 0.000 0.256 201 E C -1.912 174.636 176.600 -0.086 0.000 0.887 201 E CA -0.433 55.948 56.400 -0.031 0.000 0.782 201 E CB 2.053 31.738 29.700 -0.025 0.000 1.214 201 E HN 0.876 nan 8.360 nan 0.000 0.417 202 A N 2.626 125.386 122.820 -0.100 0.000 2.568 202 A HA 0.664 4.983 4.320 -0.002 0.000 0.291 202 A C -0.831 176.510 177.584 -0.405 0.000 1.159 202 A CA -0.751 51.103 52.037 -0.305 0.000 0.679 202 A CB 1.648 20.346 19.000 -0.504 0.000 1.285 202 A HN 0.411 nan 8.150 nan 0.000 0.428 203 T N 0.878 115.082 114.554 -0.583 0.000 2.806 203 T HA 0.664 5.013 4.350 -0.002 0.000 0.290 203 T C -0.959 173.269 174.700 -0.787 0.000 0.966 203 T CA 0.498 62.323 62.100 -0.459 0.000 1.060 203 T CB -0.158 68.539 68.868 -0.285 0.000 0.927 203 T HN 0.360 nan 8.240 nan 0.000 0.485 207 G N 1.538 110.343 108.800 0.009 0.000 2.672 207 G HA2 0.541 4.500 3.960 -0.002 0.000 0.292 207 G HA3 0.541 4.500 3.960 -0.002 0.000 0.292 207 G C -2.084 172.807 174.900 -0.016 0.000 1.375 207 G CA -0.481 44.618 45.100 -0.001 0.000 0.890 207 G HN 0.643 nan 8.290 nan 0.000 0.476 208 N N 0.644 119.331 118.700 -0.022 0.000 2.531 208 N HA 0.323 5.062 4.740 -0.002 0.000 0.268 208 N C -0.947 174.543 175.510 -0.034 0.000 1.023 208 N CA -0.333 52.700 53.050 -0.030 0.000 0.896 208 N CB 1.333 39.808 38.487 -0.021 0.000 1.233 208 N HN 0.360 nan 8.380 nan 0.000 0.512 209 I N 2.095 122.618 120.570 -0.079 0.000 2.291 209 I HA 0.215 4.384 4.170 -0.002 0.000 0.290 209 I C 1.648 177.713 176.117 -0.086 0.000 1.050 209 I CA -0.266 60.971 61.300 -0.104 0.000 1.245 209 I CB 1.064 38.882 38.000 -0.303 0.000 1.405 209 I HN 0.500 nan 8.210 nan 0.000 0.478 210 D N 3.756 124.141 120.400 -0.025 0.000 2.117 210 D HA -0.152 4.487 4.640 -0.002 0.000 0.198 210 D C 1.991 178.289 176.300 -0.004 0.000 0.982 210 D CA 1.836 55.830 54.000 -0.009 0.000 0.828 210 D CB -0.108 40.700 40.800 0.014 0.000 0.967 210 D HN 0.613 nan 8.370 nan 0.000 0.464 211 S N 0.174 115.890 115.700 0.025 0.000 2.381 211 S HA -0.184 4.285 4.470 -0.002 0.000 0.230 211 S C 1.987 176.606 174.600 0.032 0.000 1.052 211 S CA 1.803 60.043 58.200 0.067 0.000 1.068 211 S CB -0.491 62.814 63.200 0.174 0.000 0.918 211 S HN 0.864 nan 8.310 nan 0.000 0.448 212 I N -1.171 119.360 120.570 -0.066 0.000 4.025 212 I HA 0.331 4.500 4.170 -0.002 0.000 0.336 212 I C 0.313 176.371 176.117 -0.099 0.000 1.390 212 I CA -0.636 60.599 61.300 -0.108 0.000 1.099 212 I CB -0.645 37.167 38.000 -0.313 0.000 1.049 212 I HN 0.185 nan 8.210 nan 0.000 0.394 216 I N 2.957 123.518 120.570 -0.015 0.000 2.545 216 I HA 0.602 4.771 4.170 -0.002 0.000 0.292 216 I C -1.552 174.585 176.117 0.034 0.000 1.040 216 I CA -0.912 60.408 61.300 0.034 0.000 1.068 216 I CB 1.377 39.425 38.000 0.081 0.000 1.251 216 I HN 0.691 nan 8.210 nan 0.000 0.424 217 I N 6.448 127.027 120.570 0.015 0.000 2.647 217 I HA 0.400 4.569 4.170 -0.002 0.000 0.295 217 I C -1.025 175.012 176.117 -0.134 0.000 1.078 217 I CA -0.427 60.831 61.300 -0.070 0.000 1.048 217 I CB 1.853 39.733 38.000 -0.201 0.000 1.239 217 I HN 0.655 nan 8.210 nan 0.000 0.421 218 E N 7.690 127.767 120.200 -0.206 0.000 2.146 218 E HA 0.408 4.757 4.350 -0.002 0.000 0.282 218 E C -1.649 174.727 176.600 -0.374 0.000 0.989 218 E CA -0.604 55.480 56.400 -0.526 0.000 0.799 218 E CB 1.082 30.502 29.700 -0.467 0.000 1.088 218 E HN 0.554 nan 8.360 nan 0.000 0.397 219 L N 7.313 128.278 121.223 -0.430 0.000 2.337 219 L HA 0.404 4.743 4.340 -0.002 0.000 0.269 219 L C -2.330 174.443 176.870 -0.162 0.000 1.018 219 L CA -2.228 52.397 54.840 -0.357 0.000 0.876 219 L CB 1.240 42.976 42.059 -0.537 0.000 1.236 219 L HN 0.373 nan 8.230 nan 0.000 0.436 220 P HA 0.224 nan 4.420 nan 0.000 0.279 220 P C -0.546 176.808 177.300 0.089 0.000 1.239 220 P CA -0.068 63.062 63.100 0.050 0.000 0.789 220 P CB 0.576 32.334 31.700 0.096 0.000 0.933 221 F N -0.122 120.025 119.950 0.329 0.000 2.284 221 F HA 0.242 4.768 4.527 -0.002 0.000 0.297 221 F C 1.663 177.637 175.800 0.291 0.000 1.215 221 F CA -0.321 57.835 58.000 0.260 0.000 1.120 221 F CB 0.194 39.312 39.000 0.197 0.000 1.426 221 F HN 0.229 nan 8.300 nan 0.000 0.514 222 Q N 0.777 120.844 119.800 0.445 0.000 2.300 222 Q HA -0.011 4.328 4.340 -0.002 0.000 0.280 222 Q C -0.156 176.135 176.000 0.485 0.000 1.033 222 Q CA 0.311 56.341 55.803 0.378 0.000 0.903 222 Q CB 0.054 28.968 28.738 0.293 0.000 1.195 222 Q HN 0.614 nan 8.270 nan 0.000 0.386 223 N N 2.751 121.607 118.700 0.260 0.000 2.753 223 N HA -0.236 4.503 4.740 -0.002 0.000 0.251 223 N C -0.988 174.467 175.510 -0.092 0.000 1.097 223 N CA 1.543 54.651 53.050 0.098 0.000 0.786 223 N CB -0.752 37.817 38.487 0.136 0.000 1.137 223 N HN 0.808 nan 8.380 nan 0.000 0.566 224 K N -2.367 118.084 120.400 0.086 0.000 3.209 224 K HA -0.291 4.027 4.320 -0.002 0.000 0.289 224 K C 0.445 177.061 176.600 0.027 0.000 1.191 224 K CA 1.196 57.520 56.287 0.061 0.000 0.851 224 K CB -1.229 31.259 32.500 -0.019 0.000 1.242 224 K HN 0.551 nan 8.250 nan 0.000 0.480 225 H N -0.232 119.003 119.070 0.275 0.000 2.363 225 H HA 0.063 4.617 4.556 -0.002 0.000 0.301 225 H C 1.067 176.540 175.328 0.241 0.000 1.074 225 H CA 1.086 57.240 56.048 0.176 0.000 1.354 225 H CB 0.200 29.960 29.762 -0.003 0.000 1.397 225 H HN 0.181 nan 8.280 nan 0.000 0.516 226 L N 0.045 121.583 121.223 0.525 0.000 2.323 226 L HA 0.407 4.746 4.340 -0.002 0.000 0.265 226 L C -0.157 177.075 176.870 0.603 0.000 1.012 226 L CA -0.567 54.578 54.840 0.509 0.000 0.820 226 L CB 2.385 44.714 42.059 0.450 0.000 1.334 226 L HN -0.140 nan 8.230 nan 0.000 0.427 227 S N 1.617 117.619 115.700 0.503 0.000 2.536 227 S HA 0.551 5.020 4.470 -0.002 0.000 0.287 227 S C -0.809 174.012 174.600 0.367 0.000 1.101 227 S CA -0.598 57.787 58.200 0.308 0.000 0.950 227 S CB 2.121 65.312 63.200 -0.016 0.000 1.056 227 S HN 0.570 nan 8.310 nan 0.000 0.481 228 M N 3.553 123.278 119.600 0.208 0.000 2.144 228 M HA 0.495 4.974 4.480 -0.002 0.000 0.356 228 M C -1.898 174.395 176.300 -0.013 0.000 1.217 228 M CA -0.297 55.190 55.300 0.311 0.000 1.087 228 M CB 0.057 32.895 32.600 0.396 0.000 1.609 228 M HN 0.547 nan 8.290 nan 0.000 0.467 229 F N 5.756 125.841 119.950 0.225 0.000 2.415 229 F HA 0.520 5.045 4.527 -0.002 0.000 0.348 229 F C -0.237 175.674 175.800 0.185 0.000 1.119 229 F CA -0.423 57.664 58.000 0.146 0.000 1.069 229 F CB 1.100 40.168 39.000 0.113 0.000 1.124 229 F HN 0.413 nan 8.300 nan 0.000 0.472 230 I N 4.749 125.458 120.570 0.232 0.000 2.406 230 I HA 0.319 4.488 4.170 -0.002 0.000 0.290 230 I C -0.936 175.269 176.117 0.147 0.000 0.999 230 I CA -0.586 60.819 61.300 0.175 0.000 1.124 230 I CB 1.715 39.636 38.000 -0.132 0.000 1.289 230 I HN 0.394 nan 8.210 nan 0.000 0.441 231 L N 7.325 128.683 121.223 0.226 0.000 2.277 231 L HA 0.436 4.775 4.340 -0.002 0.000 0.284 231 L C -0.882 176.089 176.870 0.168 0.000 1.028 231 L CA -0.518 54.412 54.840 0.149 0.000 0.835 231 L CB 1.365 43.515 42.059 0.151 0.000 1.215 231 L HN 0.414 nan 8.230 nan 0.000 0.425 232 L N 7.019 128.287 121.223 0.075 0.000 2.319 232 L HA 0.621 4.960 4.340 -0.002 0.000 0.281 232 L C -2.345 174.588 176.870 0.105 0.000 1.005 232 L CA -1.681 53.206 54.840 0.078 0.000 0.828 232 L CB 1.486 43.511 42.059 -0.057 0.000 1.227 232 L HN 0.225 nan 8.230 nan 0.000 0.415 233 P HA 0.037 nan 4.420 nan 0.000 0.265 233 P C 0.181 177.607 177.300 0.209 0.000 1.187 233 P CA 0.042 63.245 63.100 0.171 0.000 0.766 233 P CB 0.594 32.416 31.700 0.202 0.000 0.820 234 K N 1.116 121.567 120.400 0.085 0.000 2.007 234 K HA -0.015 4.304 4.320 -0.002 0.000 0.206 234 K C 1.366 177.970 176.600 0.008 0.000 1.047 234 K CA 2.045 58.364 56.287 0.053 0.000 0.937 234 K CB -1.129 31.379 32.500 0.014 0.000 0.718 234 K HN 0.741 nan 8.250 nan 0.000 0.438 235 D N -0.661 119.722 120.400 -0.028 0.000 2.891 235 D HA 0.588 5.227 4.640 -0.002 0.000 0.332 235 D C -0.185 176.051 176.300 -0.106 0.000 1.369 235 D CA 0.499 54.455 54.000 -0.075 0.000 0.827 235 D CB 0.184 40.959 40.800 -0.043 0.000 1.141 235 D HN 0.393 nan 8.370 nan 0.000 0.464 242 G N -0.693 108.145 108.800 0.064 0.000 2.205 242 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.261 242 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.261 242 G C 1.178 176.131 174.900 0.089 0.000 0.980 242 G CA 0.956 46.099 45.100 0.071 0.000 0.632 242 G HN 1.222 nan 8.290 nan 0.000 0.533 243 L N 0.963 122.248 121.223 0.103 0.000 2.179 243 L HA 0.313 4.652 4.340 -0.002 0.000 0.208 243 L C 3.070 180.007 176.870 0.113 0.000 1.096 243 L CA 2.822 57.737 54.840 0.125 0.000 0.779 243 L CB -1.080 41.057 42.059 0.131 0.000 0.922 243 L HN 0.604 nan 8.230 nan 0.000 0.443 244 E N -0.088 120.160 120.200 0.079 0.000 2.077 244 E HA -0.298 4.051 4.350 -0.002 0.000 0.193 244 E C 2.296 178.946 176.600 0.084 0.000 0.989 244 E CA 1.689 58.130 56.400 0.067 0.000 0.800 244 E CB -0.639 29.086 29.700 0.042 0.000 0.746 244 E HN 0.511 nan 8.360 nan 0.000 0.452 245 K N -0.324 120.122 120.400 0.077 0.000 2.032 245 K HA -0.101 4.218 4.320 -0.002 0.000 0.209 245 K C 2.310 178.979 176.600 0.114 0.000 1.048 245 K CA 1.593 57.927 56.287 0.079 0.000 0.927 245 K CB -0.439 32.091 32.500 0.051 0.000 0.712 245 K HN 0.485 nan 8.250 nan 0.000 0.441 246 I N 0.646 121.285 120.570 0.114 0.000 2.179 246 I HA -0.259 3.909 4.170 -0.002 0.000 0.242 246 I C 2.556 178.857 176.117 0.306 0.000 1.088 246 I CA 1.314 62.715 61.300 0.168 0.000 1.357 246 I CB -0.433 37.654 38.000 0.146 0.000 1.051 246 I HN 0.300 nan 8.210 nan 0.000 0.409 247 E N 1.531 121.875 120.200 0.241 0.000 2.085 247 E HA -0.286 4.063 4.350 -0.002 0.000 0.194 247 E C 2.496 179.208 176.600 0.186 0.000 0.994 247 E CA 2.085 58.622 56.400 0.229 0.000 0.801 247 E CB 0.018 29.804 29.700 0.143 0.000 0.743 247 E HN 0.508 nan 8.360 nan 0.000 0.453 248 K N 0.757 121.250 120.400 0.154 0.000 2.097 248 K HA -0.162 4.157 4.320 -0.002 0.000 0.206 248 K C 1.815 178.504 176.600 0.148 0.000 1.049 248 K CA 1.711 58.072 56.287 0.123 0.000 0.933 248 K CB -0.645 31.913 32.500 0.098 0.000 0.717 248 K HN 0.244 nan 8.250 nan 0.000 0.442 249 Q N -0.866 119.075 119.800 0.234 0.000 2.280 249 Q HA 0.246 4.585 4.340 -0.002 0.000 0.201 249 Q C -0.404 175.714 176.000 0.196 0.000 0.890 249 Q CA -0.540 55.420 55.803 0.262 0.000 0.947 249 Q CB 0.202 29.188 28.738 0.414 0.000 1.081 249 Q HN 0.388 nan 8.270 nan 0.000 0.502 250 L N 2.675 124.033 121.223 0.224 0.000 2.319 250 L HA 0.208 4.547 4.340 -0.002 0.000 0.280 250 L C -0.429 176.448 176.870 0.013 0.000 1.099 250 L CA 0.367 55.288 54.840 0.136 0.000 0.828 250 L CB 0.271 42.522 42.059 0.321 0.000 1.150 250 L HN 0.215 nan 8.230 nan 0.000 0.442 251 N N 0.608 119.239 118.700 -0.114 0.000 3.261 251 N HA 0.202 4.941 4.740 -0.002 0.000 0.248 251 N C 0.015 175.448 175.510 -0.128 0.000 1.498 251 N CA -0.208 52.792 53.050 -0.083 0.000 0.884 251 N CB 0.555 38.990 38.487 -0.087 0.000 1.428 251 N HN 0.151 nan 8.380 nan 0.000 0.517 252 S N -0.988 114.650 115.700 -0.102 0.000 2.359 252 S HA -0.189 4.280 4.470 -0.002 0.000 0.224 252 S C 1.267 175.777 174.600 -0.151 0.000 1.035 252 S CA 2.114 60.249 58.200 -0.107 0.000 1.018 252 S CB -0.374 62.759 63.200 -0.112 0.000 0.876 252 S HN 0.491 nan 8.310 nan 0.000 0.448 253 E N 0.189 120.289 120.200 -0.167 0.000 2.072 253 E HA -0.035 4.314 4.350 -0.002 0.000 0.190 253 E C 2.440 178.869 176.600 -0.286 0.000 0.982 253 E CA 0.962 57.255 56.400 -0.178 0.000 0.803 253 E CB -1.015 28.603 29.700 -0.136 0.000 0.755 253 E HN 0.737 nan 8.360 nan 0.000 0.453 254 S N 0.519 115.964 115.700 -0.425 0.000 2.345 254 S HA -0.154 4.315 4.470 -0.002 0.000 0.220 254 S C 2.074 176.046 174.600 -1.047 0.000 1.031 254 S CA 1.383 59.075 58.200 -0.846 0.000 0.996 254 S CB -0.396 62.204 63.200 -1.001 0.000 0.882 254 S HN 0.277 nan 8.310 nan 0.000 0.445 255 L N 2.057 122.883 121.223 -0.661 0.000 2.042 255 L HA -0.041 4.298 4.340 -0.002 0.000 0.210 255 L C 2.691 179.440 176.870 -0.202 0.000 1.076 255 L CA 2.522 57.187 54.840 -0.292 0.000 0.749 255 L CB -1.348 40.642 42.059 -0.115 0.000 0.893 255 L HN 0.542 nan 8.230 nan 0.000 0.432 256 S N -1.323 114.247 115.700 -0.216 0.000 2.359 256 S HA -0.325 4.144 4.470 -0.002 0.000 0.224 256 S C 2.080 176.600 174.600 -0.133 0.000 1.035 256 S CA 1.787 59.887 58.200 -0.166 0.000 1.018 256 S CB -0.405 62.713 63.200 -0.137 0.000 0.876 256 S HN 0.657 nan 8.310 nan 0.000 0.448 257 Q N -0.134 119.570 119.800 -0.160 0.000 2.046 257 Q HA -0.051 4.288 4.340 -0.002 0.000 0.200 257 Q C 1.867 177.915 176.000 0.080 0.000 0.975 257 Q CA 2.036 57.797 55.803 -0.069 0.000 0.836 257 Q CB -0.538 28.134 28.738 -0.110 0.000 0.896 257 Q HN 0.729 nan 8.270 nan 0.000 0.428 258 W N 0.215 121.492 121.300 -0.038 0.000 2.338 258 W HA -0.069 4.590 4.660 -0.002 0.000 0.304 258 W C 2.042 178.531 176.519 -0.050 0.000 1.212 258 W CA 1.991 59.322 57.345 -0.024 0.000 1.264 258 W CB -1.412 28.044 29.460 -0.006 0.000 1.142 258 W HN 0.395 nan 8.180 nan 0.000 0.512 259 T N -2.871 111.725 114.554 0.070 0.000 3.163 259 T HA 0.129 4.478 4.350 -0.002 0.000 0.252 259 T C 0.113 174.648 174.700 -0.276 0.000 1.056 259 T CA -0.328 61.625 62.100 -0.244 0.000 0.947 259 T CB -0.691 67.761 68.868 -0.692 0.000 1.016 259 T HN -0.092 nan 8.240 nan 0.000 0.554 260 N N 2.451 121.117 118.700 -0.057 0.000 2.408 260 N HA 0.315 5.054 4.740 -0.002 0.000 0.257 260 N C -1.938 173.625 175.510 0.088 0.000 1.064 260 N CA -2.124 50.922 53.050 -0.007 0.000 0.952 260 N CB 1.409 39.891 38.487 -0.008 0.000 1.093 260 N HN -0.078 nan 8.380 nan 0.000 0.490 261 P HA -0.160 nan 4.420 nan 0.000 0.221 261 P C 1.063 178.415 177.300 0.087 0.000 1.145 261 P CA 0.798 63.990 63.100 0.153 0.000 0.795 261 P CB 0.258 32.056 31.700 0.165 0.000 0.775 262 S N -0.728 115.010 115.700 0.064 0.000 2.399 262 S HA -0.124 4.345 4.470 -0.002 0.000 0.231 262 S C 1.761 176.386 174.600 0.042 0.000 1.022 262 S CA 1.921 60.147 58.200 0.044 0.000 0.983 262 S CB -1.187 62.031 63.200 0.031 0.000 0.803 262 S HN 0.325 nan 8.310 nan 0.000 0.480 263 T N -0.681 113.904 114.554 0.052 0.000 3.129 263 T HA 0.345 4.694 4.350 -0.002 0.000 0.251 263 T C 0.632 175.358 174.700 0.043 0.000 1.117 263 T CA -0.060 62.071 62.100 0.052 0.000 1.034 263 T CB -0.224 68.689 68.868 0.074 0.000 0.968 263 T HN 0.288 nan 8.240 nan 0.000 0.526 264 M N 1.014 120.643 119.600 0.047 0.000 2.613 264 M HA 0.717 5.196 4.480 -0.002 0.000 0.301 264 M C -0.469 175.828 176.300 -0.006 0.000 1.205 264 M CA -1.159 54.159 55.300 0.031 0.000 0.950 264 M CB 1.885 34.530 32.600 0.076 0.000 1.585 264 M HN 0.108 nan 8.290 nan 0.000 0.490 265 A N 1.208 123.999 122.820 -0.048 0.000 2.374 265 A HA 0.428 4.747 4.320 -0.002 0.000 0.305 265 A C -0.956 176.608 177.584 -0.033 0.000 1.053 265 A CA -0.754 51.236 52.037 -0.079 0.000 0.726 265 A CB 0.760 19.593 19.000 -0.278 0.000 1.229 265 A HN 0.950 nan 8.150 nan 0.000 0.431 266 N N 1.005 119.711 118.700 0.011 0.000 2.411 266 N HA 0.353 5.092 4.740 -0.002 0.000 0.261 266 N C -0.121 175.416 175.510 0.045 0.000 1.248 266 N CA 0.646 53.708 53.050 0.021 0.000 0.885 266 N CB 0.380 38.874 38.487 0.012 0.000 1.062 266 N HN 0.863 nan 8.380 nan 0.000 0.471 267 A N 2.032 124.873 122.820 0.035 0.000 2.547 267 A HA 0.545 4.864 4.320 -0.002 0.000 0.297 267 A C -0.580 177.020 177.584 0.026 0.000 1.056 267 A CA -0.867 51.206 52.037 0.061 0.000 0.688 267 A CB 1.068 20.112 19.000 0.073 0.000 1.282 267 A HN 0.707 nan 8.150 nan 0.000 0.400 268 K N 1.070 121.480 120.400 0.017 0.000 2.278 268 K HA 0.550 4.869 4.320 -0.002 0.000 0.289 268 K C -0.405 176.211 176.600 0.026 0.000 1.080 268 K CA -0.024 56.258 56.287 -0.009 0.000 0.934 268 K CB -0.162 32.326 32.500 -0.020 0.000 1.093 268 K HN 1.115 nan 8.250 nan 0.000 0.459 269 V N 1.790 121.740 119.914 0.061 0.000 2.427 269 V HA 0.625 4.744 4.120 -0.002 0.000 0.286 269 V C 0.753 176.882 176.094 0.058 0.000 1.034 269 V CA -1.048 61.299 62.300 0.079 0.000 0.893 269 V CB 1.251 33.155 31.823 0.136 0.000 0.982 269 V HN 0.846 nan 8.190 nan 0.000 0.452 270 K N 4.571 124.988 120.400 0.029 0.000 2.220 270 K HA 0.544 4.863 4.320 -0.002 0.000 0.283 270 K C -0.821 175.787 176.600 0.014 0.000 1.098 270 K CA -0.203 56.096 56.287 0.020 0.000 0.928 270 K CB 0.353 32.861 32.500 0.015 0.000 1.214 270 K HN 0.590 nan 8.250 nan 0.000 0.442 271 L N 1.545 122.779 121.223 0.018 0.000 2.307 271 L HA 0.624 4.963 4.340 -0.002 0.000 0.282 271 L C -0.354 176.544 176.870 0.047 0.000 1.051 271 L CA 0.043 54.877 54.840 -0.009 0.000 0.804 271 L CB 2.136 44.149 42.059 -0.078 0.000 1.197 271 L HN 0.511 nan 8.230 nan 0.000 0.431 272 S N 6.217 121.915 115.700 -0.003 0.000 2.672 272 S HA 0.717 5.186 4.470 -0.002 0.000 0.291 272 S C -0.995 173.553 174.600 -0.087 0.000 1.145 272 S CA -0.511 57.684 58.200 -0.009 0.000 1.013 272 S CB 1.252 64.455 63.200 0.005 0.000 1.017 272 S HN 0.388 nan 8.310 nan 0.000 0.487 273 I N 4.443 124.910 120.570 -0.171 0.000 2.533 273 I HA 0.449 4.618 4.170 -0.002 0.000 0.290 273 I C -2.570 173.432 176.117 -0.192 0.000 1.056 273 I CA -2.628 58.532 61.300 -0.233 0.000 1.057 273 I CB 2.152 39.940 38.000 -0.354 0.000 1.240 273 I HN 0.308 nan 8.210 nan 0.000 0.423 274 P HA 0.123 nan 4.420 nan 0.000 0.276 274 P C -0.550 176.740 177.300 -0.017 0.000 1.230 274 P CA -0.443 62.655 63.100 -0.003 0.000 0.776 274 P CB 0.946 32.636 31.700 -0.016 0.000 0.888 275 K N 4.198 124.559 120.400 -0.064 0.000 2.379 275 K HA 0.315 4.634 4.320 -0.002 0.000 0.284 275 K C -0.666 175.951 176.600 0.029 0.000 1.044 275 K CA -0.180 56.049 56.287 -0.096 0.000 0.974 275 K CB -0.192 32.250 32.500 -0.096 0.000 0.962 275 K HN 0.466 nan 8.250 nan 0.000 0.474 276 F N 0.826 120.676 119.950 -0.166 0.000 2.645 276 F HA 0.497 5.023 4.527 -0.002 0.000 0.310 276 F C -1.565 174.200 175.800 -0.058 0.000 1.102 276 F CA -1.210 56.730 58.000 -0.100 0.000 0.952 276 F CB 1.364 40.264 39.000 -0.167 0.000 1.326 276 F HN 0.329 nan 8.300 nan 0.000 0.456 277 K N 2.542 123.048 120.400 0.178 0.000 2.463 277 K HA 0.743 5.062 4.320 -0.002 0.000 0.255 277 K C -2.232 174.523 176.600 0.259 0.000 0.942 277 K CA -0.714 55.636 56.287 0.105 0.000 0.814 277 K CB 2.167 34.681 32.500 0.023 0.000 1.122 277 K HN 0.730 nan 8.250 nan 0.000 0.425 278 V N 3.489 123.585 119.914 0.302 0.000 2.487 278 V HA 0.372 4.491 4.120 -0.002 0.000 0.298 278 V C -0.808 175.440 176.094 0.257 0.000 1.028 278 V CA -0.751 61.739 62.300 0.316 0.000 0.860 278 V CB 1.599 33.685 31.823 0.438 0.000 0.991 278 V HN 0.828 nan 8.190 nan 0.000 0.427 279 E N 4.095 124.432 120.200 0.228 0.000 2.224 279 E HA 0.592 4.941 4.350 -0.002 0.000 0.265 279 E C -1.244 175.495 176.600 0.232 0.000 0.878 279 E CA -0.755 55.797 56.400 0.253 0.000 0.759 279 E CB 1.224 31.058 29.700 0.222 0.000 1.164 279 E HN 0.445 nan 8.360 nan 0.000 0.414 280 K N 2.809 123.369 120.400 0.266 0.000 2.513 280 K HA 0.558 4.877 4.320 -0.002 0.000 0.251 280 K C -0.816 175.917 176.600 0.220 0.000 0.939 280 K CA -0.578 55.843 56.287 0.223 0.000 0.793 280 K CB 1.726 34.366 32.500 0.234 0.000 1.241 280 K HN 0.640 nan 8.250 nan 0.000 0.431 281 M N 3.755 123.455 119.600 0.166 0.000 2.227 281 M HA 0.624 5.103 4.480 -0.002 0.000 0.335 281 M C -0.020 176.357 176.300 0.128 0.000 1.053 281 M CA -0.872 54.514 55.300 0.142 0.000 0.973 281 M CB 0.314 32.977 32.600 0.105 0.000 1.623 281 M HN 0.636 nan 8.290 nan 0.000 0.434 282 I N -0.263 120.404 120.570 0.162 0.000 2.603 282 I HA 0.924 5.093 4.170 -0.002 0.000 0.300 282 I C -0.807 175.358 176.117 0.080 0.000 1.017 282 I CA -0.851 60.508 61.300 0.099 0.000 1.098 282 I CB 2.163 40.206 38.000 0.071 0.000 1.279 282 I HN 0.709 nan 8.210 nan 0.000 0.437 283 D N 6.240 126.651 120.400 0.018 0.000 2.460 283 D HA 0.439 5.078 4.640 -0.002 0.000 0.232 283 D C -1.841 174.433 176.300 -0.044 0.000 1.079 283 D CA -2.139 51.859 54.000 -0.002 0.000 0.864 283 D CB 1.586 42.371 40.800 -0.024 0.000 1.048 283 D HN 0.398 nan 8.370 nan 0.000 0.523 284 P HA 0.074 nan 4.420 nan 0.000 0.255 284 P C 1.138 178.402 177.300 -0.060 0.000 1.248 284 P CA 0.048 63.110 63.100 -0.064 0.000 0.807 284 P CB 0.418 32.093 31.700 -0.043 0.000 1.150 285 K N 1.293 121.623 120.400 -0.118 0.000 2.034 285 K HA -0.210 4.109 4.320 -0.002 0.000 0.214 285 K C 1.966 178.379 176.600 -0.311 0.000 1.051 285 K CA 1.982 58.071 56.287 -0.330 0.000 0.931 285 K CB -0.637 31.577 32.500 -0.477 0.000 0.715 285 K HN 0.033 nan 8.250 nan 0.000 0.446 286 A N 0.493 123.183 122.820 -0.217 0.000 1.898 286 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 286 A C 2.457 179.977 177.584 -0.107 0.000 1.181 286 A CA 1.649 53.589 52.037 -0.162 0.000 0.620 286 A CB -0.965 17.955 19.000 -0.133 0.000 0.819 286 A HN 0.607 nan 8.150 nan 0.000 0.442 287 C N -0.709 118.529 119.300 -0.104 0.000 2.429 287 C HA -0.048 4.411 4.460 -0.002 0.000 0.277 287 C C 2.628 177.597 174.990 -0.034 0.000 1.262 287 C CA 0.988 59.947 59.018 -0.097 0.000 1.733 287 C CB -1.521 26.127 27.740 -0.153 0.000 2.010 287 C HN 0.619 nan 8.230 nan 0.000 0.483 288 L N 0.423 121.665 121.223 0.030 0.000 2.093 288 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 288 L C 2.630 179.607 176.870 0.179 0.000 1.085 288 L CA 1.474 56.414 54.840 0.166 0.000 0.755 288 L CB -0.719 41.539 42.059 0.332 0.000 0.904 288 L HN 0.430 nan 8.230 nan 0.000 0.435 289 E N 0.096 120.367 120.200 0.118 0.000 2.077 289 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 289 E C 1.889 178.511 176.600 0.037 0.000 0.989 289 E CA 1.107 57.562 56.400 0.091 0.000 0.800 289 E CB -0.065 29.625 29.700 -0.016 0.000 0.746 289 E HN 0.459 nan 8.360 nan 0.000 0.452 290 N N 0.506 119.205 118.700 -0.000 0.000 2.223 290 N HA -0.129 4.610 4.740 -0.002 0.000 0.185 290 N C 1.507 177.017 175.510 -0.000 0.000 1.016 290 N CA 0.723 53.765 53.050 -0.015 0.000 0.863 290 N CB -0.109 38.353 38.487 -0.042 0.000 0.983 290 N HN 0.079 nan 8.380 nan 0.000 0.429 291 L N -0.642 120.593 121.223 0.019 0.000 2.376 291 L HA 0.109 4.448 4.340 -0.002 0.000 0.219 291 L C 1.644 178.534 176.870 0.033 0.000 1.133 291 L CA 1.201 56.061 54.840 0.032 0.000 0.816 291 L CB -0.812 41.287 42.059 0.066 0.000 0.933 291 L HN 0.387 nan 8.230 nan 0.000 0.449 292 G N -2.075 106.749 108.800 0.041 0.000 2.367 292 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.181 292 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.181 292 G C 0.324 175.246 174.900 0.037 0.000 1.000 292 G CA -0.349 44.767 45.100 0.026 0.000 0.693 292 G HN 0.113 nan 8.290 nan 0.000 0.480 293 L N 1.080 122.349 121.223 0.078 0.000 2.500 293 L HA 0.502 4.841 4.340 -0.002 0.000 0.272 293 L C 1.394 178.354 176.870 0.150 0.000 1.149 293 L CA 1.089 55.972 54.840 0.072 0.000 0.897 293 L CB 0.956 43.071 42.059 0.095 0.000 1.178 293 L HN 0.480 nan 8.230 nan 0.000 0.473 294 K N 1.673 122.094 120.400 0.036 0.000 2.638 294 K HA 0.071 4.390 4.320 -0.002 0.000 0.207 294 K C 1.737 178.321 176.600 -0.027 0.000 1.429 294 K CA 0.434 56.740 56.287 0.031 0.000 0.957 294 K CB -0.615 31.805 32.500 -0.133 0.000 1.733 294 K HN 0.677 nan 8.250 nan 0.000 0.474 295 H N 0.853 119.909 119.070 -0.022 0.000 2.289 295 H HA -0.037 4.518 4.556 -0.002 0.000 0.294 295 H C 2.048 177.334 175.328 -0.069 0.000 1.095 295 H CA 2.219 58.238 56.048 -0.048 0.000 1.256 295 H CB -0.125 29.580 29.762 -0.096 0.000 1.359 295 H HN 0.379 nan 8.280 nan 0.000 0.487 296 I N 0.213 120.735 120.570 -0.079 0.000 2.300 296 I HA -0.333 3.836 4.170 -0.002 0.000 0.252 296 I C 0.898 176.941 176.117 -0.124 0.000 1.119 296 I CA 1.484 62.686 61.300 -0.164 0.000 1.384 296 I CB -0.068 37.685 38.000 -0.412 0.000 1.062 296 I HN 0.199 nan 8.210 nan 0.000 0.426 297 F N -0.763 119.257 119.950 0.117 0.000 2.765 297 F HA 0.145 4.671 4.527 -0.001 0.000 0.302 297 F C 1.234 177.068 175.800 0.056 0.000 1.111 297 F CA -0.260 57.782 58.000 0.070 0.000 1.359 297 F CB 0.173 39.189 39.000 0.027 0.000 1.097 297 F HN -0.076 nan 8.300 nan 0.000 0.577 298 S N 0.629 116.451 115.700 0.204 0.000 2.498 298 S HA 0.183 4.652 4.470 -0.002 0.000 0.324 298 S C 0.863 175.542 174.600 0.132 0.000 1.071 298 S CA -0.554 57.730 58.200 0.139 0.000 1.113 298 S CB 0.648 63.904 63.200 0.094 0.000 0.976 298 S HN 0.306 nan 8.310 nan 0.000 0.462 299 E N 2.868 123.129 120.200 0.101 0.000 2.265 299 E HA -0.142 4.207 4.350 -0.002 0.000 0.196 299 E C 0.614 177.259 176.600 0.075 0.000 0.996 299 E CA 0.980 57.429 56.400 0.083 0.000 0.832 299 E CB 0.150 29.879 29.700 0.049 0.000 0.756 299 E HN 0.671 nan 8.360 nan 0.000 0.491 300 D N -0.434 120.007 120.400 0.070 0.000 2.149 300 D HA -0.064 4.575 4.640 -0.002 0.000 0.206 300 D C 1.737 178.081 176.300 0.072 0.000 0.967 300 D CA 1.151 55.186 54.000 0.058 0.000 0.848 300 D CB 0.056 40.882 40.800 0.045 0.000 0.998 300 D HN 0.022 nan 8.370 nan 0.000 0.474 301 T N 0.020 114.636 114.554 0.102 0.000 3.044 301 T HA 0.079 4.428 4.350 -0.002 0.000 0.260 301 T C 0.513 175.321 174.700 0.180 0.000 1.019 301 T CA -0.194 61.999 62.100 0.155 0.000 0.921 301 T CB 0.050 69.036 68.868 0.197 0.000 1.053 301 T HN 0.111 nan 8.240 nan 0.000 0.533 302 S N 0.985 116.764 115.700 0.132 0.000 2.603 302 S HA 0.464 4.933 4.470 -0.002 0.000 0.268 302 S C -0.537 174.049 174.600 -0.023 0.000 1.317 302 S CA -0.665 57.575 58.200 0.067 0.000 1.012 302 S CB 1.308 64.635 63.200 0.212 0.000 0.926 302 S HN 0.223 nan 8.310 nan 0.000 0.539 303 D N 0.319 120.597 120.400 -0.204 0.000 2.421 303 D HA 0.331 4.970 4.640 -0.002 0.000 0.254 303 D C -1.453 174.630 176.300 -0.362 0.000 1.238 303 D CA -0.621 53.262 54.000 -0.195 0.000 0.919 303 D CB 0.117 40.796 40.800 -0.201 0.000 1.152 303 D HN 0.495 nan 8.370 nan 0.000 0.552 304 F N 1.841 121.739 119.950 -0.087 0.000 2.850 304 F HA 0.100 4.626 4.527 -0.002 0.000 0.306 304 F C 2.173 177.894 175.800 -0.131 0.000 1.162 304 F CA -0.285 57.641 58.000 -0.124 0.000 1.327 304 F CB 0.660 39.578 39.000 -0.136 0.000 0.953 304 F HN 0.308 nan 8.300 nan 0.000 0.507 305 S N -0.076 115.622 115.700 -0.002 0.000 2.469 305 S HA -0.103 4.366 4.470 -0.002 0.000 0.238 305 S C 2.231 176.816 174.600 -0.025 0.000 0.998 305 S CA 1.457 59.649 58.200 -0.014 0.000 0.957 305 S CB -0.365 62.820 63.200 -0.026 0.000 0.764 305 S HN 0.463 nan 8.310 nan 0.000 0.514 306 G N 1.102 109.877 108.800 -0.042 0.000 2.744 306 G HA2 0.182 4.141 3.960 -0.002 0.000 0.211 306 G HA3 0.182 4.141 3.960 -0.002 0.000 0.211 306 G C 1.218 176.071 174.900 -0.079 0.000 1.143 306 G CA 0.642 45.729 45.100 -0.022 0.000 0.788 306 G HN 0.761 nan 8.290 nan 0.000 0.534 307 M N -2.788 116.680 119.600 -0.220 0.000 2.198 307 M HA 0.452 4.931 4.480 -0.002 0.000 0.326 307 M C 0.128 176.287 176.300 -0.236 0.000 0.924 307 M CA -0.155 54.847 55.300 -0.497 0.000 1.118 307 M CB 1.263 33.079 32.600 -1.306 0.000 1.947 307 M HN -0.022 nan 8.290 nan 0.000 0.662 308 S N 0.272 115.901 115.700 -0.117 0.000 2.543 308 S HA 0.612 5.081 4.470 -0.002 0.000 0.271 308 S C 0.108 174.697 174.600 -0.018 0.000 1.148 308 S CA 0.453 58.617 58.200 -0.061 0.000 0.914 308 S CB 1.998 65.151 63.200 -0.078 0.000 1.096 308 S HN 0.354 nan 8.310 nan 0.000 0.471 309 E N 1.330 121.525 120.200 -0.009 0.000 2.442 309 E HA 0.184 4.533 4.350 -0.002 0.000 0.195 309 E C 0.600 177.201 176.600 0.003 0.000 1.030 309 E CA 0.723 57.123 56.400 0.000 0.000 0.869 309 E CB -0.432 29.270 29.700 0.003 0.000 0.857 309 E HN 0.700 nan 8.360 nan 0.000 0.505 310 T N 2.073 116.626 114.554 -0.001 0.000 2.888 310 T HA 0.483 4.832 4.350 -0.002 0.000 0.301 310 T C 0.474 175.179 174.700 0.009 0.000 1.001 310 T CA 0.399 62.499 62.100 0.000 0.000 1.147 310 T CB 0.929 69.792 68.868 -0.008 0.000 0.931 310 T HN 0.612 nan 8.240 nan 0.000 0.541 311 K N 1.096 121.503 120.400 0.013 0.000 2.126 311 K HA 0.596 4.915 4.320 -0.002 0.000 0.257 311 K C 1.241 177.854 176.600 0.021 0.000 1.007 311 K CA -0.335 55.964 56.287 0.021 0.000 0.928 311 K CB -0.268 32.242 32.500 0.017 0.000 1.013 311 K HN 1.489 nan 8.250 nan 0.000 0.473 312 G N -0.476 108.343 108.800 0.033 0.000 2.225 312 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.264 312 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.264 312 G C -0.080 174.831 174.900 0.018 0.000 1.060 312 G CA 0.125 45.242 45.100 0.030 0.000 0.833 312 G HN 1.149 nan 8.290 nan 0.000 0.498 313 V N 0.035 119.965 119.914 0.027 0.000 2.439 313 V HA 0.870 4.989 4.120 -0.002 0.000 0.282 313 V C 0.617 176.693 176.094 -0.030 0.000 1.039 313 V CA 0.282 62.550 62.300 -0.053 0.000 0.913 313 V CB 1.433 33.188 31.823 -0.113 0.000 0.983 313 V HN 1.442 nan 8.190 nan 0.000 0.460 314 A N 4.020 126.757 122.820 -0.138 0.000 2.594 314 A HA 0.788 5.107 4.320 -0.002 0.000 0.291 314 A C -1.192 176.280 177.584 -0.186 0.000 1.105 314 A CA -0.802 51.199 52.037 -0.061 0.000 0.694 314 A CB 1.391 20.448 19.000 0.095 0.000 1.291 314 A HN 0.789 nan 8.150 nan 0.000 0.410 315 L N 1.624 122.811 121.223 -0.061 0.000 2.485 315 L HA 0.325 4.663 4.340 -0.002 0.000 0.279 315 L C 1.045 178.004 176.870 0.148 0.000 1.124 315 L CA 0.922 55.770 54.840 0.014 0.000 0.888 315 L CB -0.107 41.983 42.059 0.052 0.000 1.217 315 L HN 0.651 nan 8.230 nan 0.000 0.464 316 S N 3.795 119.519 115.700 0.040 0.000 2.362 316 S HA 0.086 4.555 4.470 -0.002 0.000 0.221 316 S C 0.722 175.334 174.600 0.020 0.000 1.032 316 S CA 0.599 58.807 58.200 0.013 0.000 0.973 316 S CB -0.152 62.996 63.200 -0.087 0.000 0.849 316 S HN 0.812 nan 8.310 nan 0.000 0.465 317 N N -0.012 118.699 118.700 0.018 0.000 2.405 317 N HA 0.351 5.090 4.740 -0.002 0.000 0.274 317 N C -2.142 173.410 175.510 0.068 0.000 1.170 317 N CA -0.195 52.867 53.050 0.019 0.000 0.848 317 N CB 2.127 40.591 38.487 -0.038 0.000 1.629 317 N HN -0.104 nan 8.380 nan 0.000 0.481 318 V N 3.613 123.576 119.914 0.083 0.000 2.409 318 V HA 0.537 4.656 4.120 -0.002 0.000 0.291 318 V C -0.051 176.105 176.094 0.104 0.000 1.020 318 V CA -0.529 61.842 62.300 0.118 0.000 0.848 318 V CB 1.259 33.177 31.823 0.157 0.000 0.990 318 V HN 0.495 nan 8.190 nan 0.000 0.430 319 I N 4.276 124.918 120.570 0.121 0.000 2.378 319 I HA 0.488 4.657 4.170 -0.002 0.000 0.291 319 I C -0.672 175.543 176.117 0.164 0.000 0.992 319 I CA -0.484 60.885 61.300 0.115 0.000 1.154 319 I CB 1.459 39.506 38.000 0.078 0.000 1.315 319 I HN 0.701 nan 8.210 nan 0.000 0.448 320 H N 4.261 123.362 119.070 0.051 0.000 3.177 320 H HA 0.405 4.960 4.556 -0.002 0.000 0.314 320 H C -1.557 173.806 175.328 0.059 0.000 1.059 320 H CA -0.426 55.664 56.048 0.071 0.000 1.515 320 H CB 0.918 30.760 29.762 0.133 0.000 1.672 320 H HN 0.311 nan 8.280 nan 0.000 0.514 321 K N 3.374 123.655 120.400 -0.199 0.000 2.324 321 K HA 0.738 5.057 4.320 -0.002 0.000 0.253 321 K C -0.999 175.497 176.600 -0.172 0.000 0.932 321 K CA -0.680 55.515 56.287 -0.154 0.000 0.799 321 K CB 2.052 34.380 32.500 -0.287 0.000 1.154 321 K HN 0.349 nan 8.250 nan 0.000 0.425 325 E N 5.544 125.536 120.200 -0.346 0.000 2.145 325 E HA 0.613 4.962 4.350 -0.002 0.000 0.270 325 E C -1.428 174.826 176.600 -0.575 0.000 0.906 325 E CA -0.736 55.427 56.400 -0.395 0.000 0.761 325 E CB 1.237 30.762 29.700 -0.292 0.000 1.116 325 E HN 0.562 nan 8.360 nan 0.000 0.408 326 I N 4.993 125.154 120.570 -0.683 0.000 2.389 326 I HA 0.273 4.442 4.170 -0.002 0.000 0.288 326 I C 0.404 176.301 176.117 -0.366 0.000 0.999 326 I CA -0.227 60.696 61.300 -0.629 0.000 1.129 326 I CB 0.842 38.272 38.000 -0.950 0.000 1.288 326 I HN 0.757 nan 8.210 nan 0.000 0.444 327 T N 2.001 116.439 114.554 -0.195 0.000 2.645 327 T HA 0.474 4.823 4.350 -0.002 0.000 0.273 327 T C 0.738 175.535 174.700 0.162 0.000 0.960 327 T CA -0.446 61.615 62.100 -0.066 0.000 1.051 327 T CB 1.423 70.235 68.868 -0.093 0.000 1.366 327 T HN 0.316 nan 8.240 nan 0.000 0.536 328 E N 0.433 120.714 120.200 0.136 0.000 2.285 328 E HA 0.118 4.467 4.350 -0.002 0.000 0.194 328 E C 0.141 176.975 176.600 0.390 0.000 0.997 328 E CA 0.209 56.788 56.400 0.298 0.000 0.845 328 E CB -0.213 29.594 29.700 0.178 0.000 0.782 328 E HN 0.608 nan 8.360 nan 0.000 0.491 329 D N 0.410 120.935 120.400 0.209 0.000 2.583 329 D HA 0.229 4.868 4.640 -0.002 0.000 0.232 329 D C 0.291 176.714 176.300 0.204 0.000 1.128 329 D CA 1.276 55.356 54.000 0.133 0.000 0.859 329 D CB 0.385 41.187 40.800 0.003 0.000 1.169 329 D HN 0.163 nan 8.370 nan 0.000 0.481 330 G N 1.173 110.077 108.800 0.174 0.000 2.325 330 G HA2 0.511 4.470 3.960 -0.002 0.000 0.295 330 G HA3 0.511 4.470 3.960 -0.002 0.000 0.295 330 G C -0.252 174.723 174.900 0.125 0.000 1.274 330 G CA -0.271 44.944 45.100 0.192 0.000 0.857 330 G HN 0.633 nan 8.290 nan 0.000 0.499 331 G N -1.271 107.598 108.800 0.114 0.000 2.537 331 G HA2 0.617 4.576 3.960 -0.002 0.000 0.273 331 G HA3 0.617 4.576 3.960 -0.002 0.000 0.273 331 G C 0.262 175.183 174.900 0.035 0.000 1.189 331 G CA 1.191 46.331 45.100 0.067 0.000 0.881 331 G HN 1.100 nan 8.290 nan 0.000 0.535 332 D N -0.739 119.671 120.400 0.017 0.000 2.360 332 D HA 0.675 5.314 4.640 -0.002 0.000 0.289 332 D C 1.398 177.682 176.300 -0.027 0.000 1.183 332 D CA 0.508 54.505 54.000 -0.004 0.000 1.082 332 D CB -0.603 40.197 40.800 -0.000 0.000 1.146 332 D HN 0.968 nan 8.370 nan 0.000 0.545 343 Q N 0.313 120.056 119.800 -0.095 0.000 2.354 343 Q HA 0.192 4.531 4.340 -0.002 0.000 0.203 343 Q C 0.847 176.656 176.000 -0.319 0.000 0.933 343 Q CA 1.476 57.146 55.803 -0.221 0.000 0.901 343 Q CB -0.092 28.462 28.738 -0.306 0.000 1.007 343 Q HN 0.930 nan 8.270 nan 0.000 0.495 344 H N 0.191 119.257 119.070 -0.006 0.000 2.488 344 H HA 0.619 5.174 4.556 -0.002 0.000 0.322 344 H C -0.432 174.893 175.328 -0.005 0.000 1.078 344 H CA 0.199 56.246 56.048 -0.002 0.000 1.260 344 H CB 1.159 30.923 29.762 0.003 0.000 1.425 344 H HN 0.451 nan 8.280 nan 0.000 0.471 345 K N 2.356 122.815 120.400 0.099 0.000 2.259 345 K HA 0.504 4.823 4.320 -0.002 0.000 0.252 345 K C -0.748 175.890 176.600 0.063 0.000 0.936 345 K CA -0.803 55.520 56.287 0.060 0.000 0.810 345 K CB 2.401 34.916 32.500 0.026 0.000 1.143 345 K HN 0.693 nan 8.250 nan 0.000 0.427 346 D N -0.372 120.056 120.400 0.047 0.000 2.677 346 D HA 0.419 5.057 4.640 -0.002 0.000 0.298 346 D C -1.332 174.982 176.300 0.024 0.000 1.250 346 D CA -0.235 53.786 54.000 0.036 0.000 0.888 346 D CB 1.862 42.681 40.800 0.033 0.000 1.397 346 D HN 0.547 nan 8.370 nan 0.000 0.461 347 E N 0.831 121.039 120.200 0.014 0.000 2.292 347 E HA 0.415 4.764 4.350 -0.002 0.000 0.272 347 E C -1.669 174.926 176.600 -0.008 0.000 0.881 347 E CA -0.705 55.699 56.400 0.007 0.000 0.754 347 E CB 1.636 31.343 29.700 0.011 0.000 1.201 347 E HN 0.204 nan 8.360 nan 0.000 0.425 348 L N 4.886 126.092 121.223 -0.029 0.000 2.415 348 L HA 0.458 4.797 4.340 -0.002 0.000 0.268 348 L C -1.494 175.338 176.870 -0.062 0.000 0.984 348 L CA -0.435 54.369 54.840 -0.061 0.000 0.853 348 L CB 1.053 43.041 42.059 -0.119 0.000 1.215 348 L HN 0.543 nan 8.230 nan 0.000 0.419 349 N N 4.054 122.736 118.700 -0.031 0.000 2.706 349 N HA 0.401 5.140 4.740 -0.002 0.000 0.240 349 N C -0.232 175.256 175.510 -0.036 0.000 1.039 349 N CA -0.215 52.827 53.050 -0.013 0.000 0.888 349 N CB 1.372 39.879 38.487 0.032 0.000 1.128 349 N HN 0.578 nan 8.380 nan 0.000 0.512 350 A N 2.741 125.497 122.820 -0.106 0.000 3.077 350 A HA 0.100 4.419 4.320 -0.002 0.000 0.255 350 A C 0.525 178.160 177.584 0.085 0.000 1.728 350 A CA -0.417 51.528 52.037 -0.153 0.000 1.383 350 A CB -0.502 18.253 19.000 -0.409 0.000 1.097 350 A HN 0.638 nan 8.150 nan 0.000 0.634 351 D N 0.128 120.533 120.400 0.008 0.000 2.388 351 D HA 0.018 4.657 4.640 -0.002 0.000 0.221 351 D C 0.304 176.256 176.300 -0.581 0.000 1.133 351 D CA 0.040 53.999 54.000 -0.069 0.000 0.831 351 D CB -0.257 40.556 40.800 0.023 0.000 0.962 351 D HN 0.669 nan 8.370 nan 0.000 0.502 352 H N -2.713 116.084 119.070 -0.455 0.000 2.985 352 H HA 0.528 5.083 4.556 -0.002 0.000 0.360 352 H C -3.257 172.125 175.328 0.090 0.000 1.221 352 H CA -2.201 53.553 56.048 -0.491 0.000 1.121 352 H CB 0.126 29.762 29.762 -0.209 0.000 1.854 352 H HN -0.321 nan 8.280 nan 0.000 0.551 353 P HA 0.040 nan 4.420 nan 0.000 0.265 353 P C -0.828 176.657 177.300 0.310 0.000 1.187 353 P CA 0.611 63.886 63.100 0.291 0.000 0.766 353 P CB 0.017 31.829 31.700 0.187 0.000 0.820 354 F N 0.206 120.325 119.950 0.281 0.000 2.645 354 F HA 0.667 5.193 4.527 -0.002 0.000 0.310 354 F C -1.197 174.803 175.800 0.333 0.000 1.102 354 F CA -1.488 56.656 58.000 0.240 0.000 0.952 354 F CB 0.740 39.845 39.000 0.175 0.000 1.326 354 F HN 0.019 nan 8.300 nan 0.000 0.456 355 I N 2.321 123.201 120.570 0.516 0.000 2.488 355 I HA 0.459 4.628 4.170 -0.002 0.000 0.299 355 I C -1.036 175.435 176.117 0.590 0.000 0.984 355 I CA -1.036 60.528 61.300 0.439 0.000 1.250 355 I CB 1.663 39.879 38.000 0.359 0.000 1.389 355 I HN 0.766 nan 8.210 nan 0.000 0.488 356 Y N 4.962 125.514 120.300 0.421 0.000 2.562 356 Y HA 0.826 5.375 4.550 -0.002 0.000 0.345 356 Y C -1.030 174.998 175.900 0.213 0.000 1.045 356 Y CA -1.556 56.771 58.100 0.379 0.000 1.028 356 Y CB 1.015 39.790 38.460 0.525 0.000 1.297 356 Y HN 0.442 nan 8.280 nan 0.000 0.463 357 I N 0.521 121.263 120.570 0.286 0.000 2.689 357 I HA 0.718 4.887 4.170 -0.002 0.000 0.299 357 I C -1.494 174.877 176.117 0.424 0.000 1.059 357 I CA -1.337 60.015 61.300 0.087 0.000 1.055 357 I CB 2.595 40.400 38.000 -0.326 0.000 1.243 357 I HN 0.672 nan 8.210 nan 0.000 0.425 358 I N 4.887 125.715 120.570 0.429 0.000 2.354 358 I HA 0.434 4.603 4.170 -0.002 0.000 0.286 358 I C -0.227 176.084 176.117 0.324 0.000 1.007 358 I CA -0.540 61.065 61.300 0.509 0.000 1.167 358 I CB 1.299 39.694 38.000 0.658 0.000 1.320 358 I HN 0.720 nan 8.210 nan 0.000 0.458 359 R N 5.380 126.093 120.500 0.355 0.000 2.664 359 R HA 0.428 4.767 4.340 -0.002 0.000 0.286 359 R C -0.445 176.014 176.300 0.265 0.000 0.967 359 R CA -0.721 55.522 56.100 0.238 0.000 0.933 359 R CB 1.441 31.852 30.300 0.185 0.000 1.146 359 R HN 0.580 nan 8.270 nan 0.000 0.468 360 H N 3.644 122.757 119.070 0.072 0.000 2.944 360 H HA 0.061 4.615 4.556 -0.002 0.000 0.278 360 H C -0.187 175.188 175.328 0.080 0.000 1.083 360 H CA -0.359 55.721 56.048 0.053 0.000 1.479 360 H CB 0.920 30.669 29.762 -0.021 0.000 1.486 360 H HN 0.680 nan 8.280 nan 0.000 0.493 361 N N 4.584 123.213 118.700 -0.118 0.000 2.309 361 N HA -0.149 4.590 4.740 -0.002 0.000 0.182 361 N C 1.752 177.129 175.510 -0.222 0.000 1.018 361 N CA 0.647 53.647 53.050 -0.083 0.000 0.876 361 N CB 0.078 38.582 38.487 0.028 0.000 0.972 361 N HN 0.657 nan 8.380 nan 0.000 0.434 362 K N 0.601 120.694 120.400 -0.512 0.000 2.001 362 K HA -0.074 4.245 4.320 -0.002 0.000 0.208 362 K C 1.791 178.250 176.600 -0.235 0.000 1.048 362 K CA 1.695 57.765 56.287 -0.362 0.000 0.932 362 K CB -0.011 32.266 32.500 -0.373 0.000 0.715 362 K HN 0.275 nan 8.250 nan 0.000 0.437 363 T N -3.262 111.141 114.554 -0.252 0.000 3.044 363 T HA 0.078 4.427 4.350 -0.002 0.000 0.250 363 T C 0.887 175.568 174.700 -0.032 0.000 1.081 363 T CA 0.253 62.328 62.100 -0.042 0.000 1.040 363 T CB 0.370 69.300 68.868 0.102 0.000 0.962 363 T HN 0.181 nan 8.240 nan 0.000 0.506 364 R N 0.695 121.164 120.500 -0.051 0.000 3.954 364 R HA -0.118 4.221 4.340 -0.002 0.000 0.422 364 R C -0.247 176.057 176.300 0.006 0.000 1.091 364 R CA 0.820 56.907 56.100 -0.022 0.000 1.168 364 R CB -2.946 27.330 30.300 -0.039 0.000 1.752 364 R HN 0.824 nan 8.270 nan 0.000 0.547 365 N N 0.142 118.871 118.700 0.049 0.000 2.518 365 N HA 0.232 4.971 4.740 -0.002 0.000 0.266 365 N C 0.539 176.072 175.510 0.038 0.000 1.196 365 N CA 0.351 53.430 53.050 0.047 0.000 0.947 365 N CB 0.467 38.987 38.487 0.056 0.000 1.098 365 N HN 0.422 nan 8.380 nan 0.000 0.450 366 I N 3.496 124.068 120.570 0.004 0.000 2.396 366 I HA -0.003 4.166 4.170 -0.002 0.000 0.289 366 I C 1.463 177.536 176.117 -0.073 0.000 1.056 366 I CA -0.297 60.977 61.300 -0.043 0.000 1.365 366 I CB 0.676 38.608 38.000 -0.113 0.000 1.407 366 I HN 0.417 nan 8.210 nan 0.000 0.509 367 I N 5.767 126.261 120.570 -0.125 0.000 2.556 367 I HA 0.105 4.274 4.170 -0.002 0.000 0.251 367 I C 0.432 176.185 176.117 -0.607 0.000 1.105 367 I CA 1.065 62.135 61.300 -0.383 0.000 1.436 367 I CB -0.395 37.327 38.000 -0.463 0.000 1.139 367 I HN 0.271 nan 8.210 nan 0.000 0.438 368 F N -0.271 119.706 119.950 0.045 0.000 2.551 368 F HA 0.486 5.012 4.527 -0.001 0.000 0.316 368 F C -0.525 175.318 175.800 0.071 0.000 1.089 368 F CA -0.982 57.078 58.000 0.100 0.000 0.915 368 F CB 2.007 41.163 39.000 0.258 0.000 1.186 368 F HN -0.282 nan 8.300 nan 0.000 0.456 369 F N 1.217 121.182 119.950 0.025 0.000 2.562 369 F HA 0.744 5.270 4.527 -0.002 0.000 0.319 369 F C -0.111 175.649 175.800 -0.065 0.000 1.154 369 F CA -0.396 57.516 58.000 -0.147 0.000 0.931 369 F CB 1.566 40.371 39.000 -0.324 0.000 1.198 369 F HN 0.606 nan 8.300 nan 0.000 0.444 370 G N 4.286 113.022 108.800 -0.108 0.000 2.708 370 G HA2 0.460 4.419 3.960 -0.002 0.000 0.289 370 G HA3 0.460 4.419 3.960 -0.002 0.000 0.289 370 G C -2.339 172.411 174.900 -0.251 0.000 1.416 370 G CA -0.825 44.084 45.100 -0.318 0.000 0.829 370 G HN 0.529 nan 8.290 nan 0.000 0.480 371 K N 0.105 120.563 120.400 0.097 0.000 2.507 371 K HA 0.566 4.885 4.320 -0.002 0.000 0.252 371 K C -1.944 174.726 176.600 0.117 0.000 0.943 371 K CA -0.686 55.715 56.287 0.189 0.000 0.808 371 K CB 2.140 34.809 32.500 0.283 0.000 1.142 371 K HN 0.358 nan 8.250 nan 0.000 0.426 375 P HA 0.000 nan 4.420 nan 0.000 0.216 375 P CA 0.000 63.004 63.100 -0.160 0.000 0.800 375 P CB 0.000 31.669 31.700 -0.052 0.000 0.726