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 1xdm_1_X DATA FIRST_RESID 6 DATA SEQUENCE ALTQEQKKEL SEIAQSIVAN GKGILAADES VGTMGNRLQR IKVENTEENR DATA SEQUENCE RQFREILFSV DSSINQSIGG VILFHETLYQ KDSQGKLFRN ILKEKGIVVG DATA SEQUENCE IKLDXXXXXX XXXXXXXXXX XXXXLSERCA QYKKDGVDFG KWXXXXXXXX DATA SEQUENCE XXXSSLAIQE NANALARYAS ICQQNGLVPI VEPEVIPXXX XDLEHCQYVT DATA SEQUENCE EKVLAAVYKA LNDHHVYLEG TLLKPNMVTA XXACTKKYTP EQVAMATVTA DATA SEQUENCE LHRTVPAAVP GICFLSGGMS EEDATLNLNA INLCPLPKPW KLSFSYGRAL DATA SEQUENCE QASALAAWGG KAANKEATQE AFMKRAMANC QAAKGQYVH 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.614 177.584 0.051 0.000 1.274 6 A CA 0.000 52.093 52.037 0.093 0.000 0.836 6 A CB 0.000 19.031 19.000 0.051 0.000 0.831 7 L N 0.280 121.528 121.223 0.042 0.000 2.299 7 L HA 0.824 5.166 4.340 0.003 0.000 0.268 7 L C 0.659 177.506 176.870 -0.038 0.000 1.012 7 L CA -0.687 54.132 54.840 -0.035 0.000 0.816 7 L CB 2.253 44.239 42.059 -0.122 0.000 1.355 7 L HN 0.517 nan 8.230 nan 0.000 0.457 8 T N -2.912 111.598 114.554 -0.073 0.000 2.829 8 T HA 0.237 4.589 4.350 0.003 0.000 0.280 8 T C 0.321 174.971 174.700 -0.083 0.000 0.999 8 T CA -0.676 61.390 62.100 -0.056 0.000 0.983 8 T CB 2.049 70.891 68.868 -0.044 0.000 0.968 8 T HN 0.483 nan 8.240 nan 0.000 0.446 9 Q N 1.279 121.047 119.800 -0.052 0.000 2.103 9 Q HA -0.256 4.086 4.340 0.003 0.000 0.213 9 Q C 2.050 178.011 176.000 -0.066 0.000 1.008 9 Q CA 2.629 58.402 55.803 -0.050 0.000 0.879 9 Q CB -0.362 28.366 28.738 -0.016 0.000 0.946 9 Q HN 0.934 nan 8.270 nan 0.000 0.413 10 E N -0.622 119.547 120.200 -0.051 0.000 2.153 10 E HA -0.248 4.104 4.350 0.003 0.000 0.194 10 E C 1.833 178.391 176.600 -0.069 0.000 0.988 10 E CA 1.190 57.562 56.400 -0.046 0.000 0.811 10 E CB -0.095 29.586 29.700 -0.032 0.000 0.746 10 E HN 0.564 nan 8.360 nan 0.000 0.466 11 Q N 0.072 119.816 119.800 -0.094 0.000 2.436 11 Q HA -0.098 4.244 4.340 0.003 0.000 0.209 11 Q C 1.634 177.518 176.000 -0.194 0.000 0.965 11 Q CA 0.728 56.462 55.803 -0.115 0.000 0.910 11 Q CB 0.240 28.914 28.738 -0.107 0.000 0.980 11 Q HN 0.178 nan 8.270 nan 0.000 0.491 12 K N 0.090 120.328 120.400 -0.271 0.000 2.076 12 K HA -0.087 4.236 4.320 0.003 0.000 0.204 12 K C 1.977 178.476 176.600 -0.169 0.000 1.051 12 K CA 0.810 56.806 56.287 -0.485 0.000 0.949 12 K CB 0.012 32.169 32.500 -0.571 0.000 0.726 12 K HN 0.005 nan 8.250 nan 0.000 0.443 13 K N 1.591 121.945 120.400 -0.078 0.000 2.059 13 K HA -0.270 4.052 4.320 0.003 0.000 0.212 13 K C 2.085 178.683 176.600 -0.003 0.000 1.050 13 K CA 1.799 58.080 56.287 -0.011 0.000 0.927 13 K CB 0.045 32.537 32.500 -0.013 0.000 0.714 13 K HN 0.157 nan 8.250 nan 0.000 0.447 14 E N 0.362 120.547 120.200 -0.025 0.000 2.028 14 E HA -0.174 4.178 4.350 0.003 0.000 0.191 14 E C 2.177 178.781 176.600 0.007 0.000 0.988 14 E CA 1.049 57.443 56.400 -0.010 0.000 0.799 14 E CB -0.047 29.641 29.700 -0.021 0.000 0.755 14 E HN 0.291 nan 8.360 nan 0.000 0.447 15 L N 0.517 121.734 121.223 -0.010 0.000 2.043 15 L HA -0.227 4.115 4.340 0.003 0.000 0.212 15 L C 2.796 179.724 176.870 0.096 0.000 1.075 15 L CA 1.271 56.132 54.840 0.034 0.000 0.752 15 L CB -0.516 41.543 42.059 -0.001 0.000 0.891 15 L HN 0.198 nan 8.230 nan 0.000 0.432 16 S N -0.146 115.633 115.700 0.131 0.000 2.349 16 S HA -0.223 4.249 4.470 0.003 0.000 0.216 16 S C 1.819 176.460 174.600 0.068 0.000 1.033 16 S CA 1.533 59.823 58.200 0.150 0.000 1.021 16 S CB -0.181 63.124 63.200 0.176 0.000 0.968 16 S HN 0.403 nan 8.310 nan 0.000 0.426 17 E N 0.243 120.473 120.200 0.049 0.000 2.187 17 E HA -0.163 4.190 4.350 0.003 0.000 0.199 17 E C 1.977 178.592 176.600 0.025 0.000 1.004 17 E CA 1.448 57.866 56.400 0.029 0.000 0.813 17 E CB -0.263 29.450 29.700 0.021 0.000 0.736 17 E HN 0.590 nan 8.360 nan 0.000 0.468 18 I N 0.417 121.007 120.570 0.032 0.000 2.235 18 I HA -0.182 3.990 4.170 0.003 0.000 0.241 18 I C 2.535 178.660 176.117 0.014 0.000 1.085 18 I CA 0.754 62.078 61.300 0.039 0.000 1.378 18 I CB -0.304 37.734 38.000 0.064 0.000 1.076 18 I HN 0.060 nan 8.210 nan 0.000 0.415 19 A N 0.059 122.879 122.820 0.000 0.000 1.972 19 A HA -0.246 4.076 4.320 0.003 0.000 0.219 19 A C 2.239 179.783 177.584 -0.067 0.000 1.169 19 A CA 1.597 53.599 52.037 -0.058 0.000 0.635 19 A CB -0.525 18.451 19.000 -0.039 0.000 0.810 19 A HN 0.468 nan 8.150 nan 0.000 0.446 20 Q N -0.209 119.574 119.800 -0.027 0.000 2.096 20 Q HA -0.097 4.245 4.340 0.003 0.000 0.197 20 Q C 2.335 178.318 176.000 -0.027 0.000 0.964 20 Q CA 1.510 57.298 55.803 -0.024 0.000 0.838 20 Q CB -0.120 28.617 28.738 -0.001 0.000 0.906 20 Q HN 0.831 nan 8.270 nan 0.000 0.444 21 S N 0.105 115.795 115.700 -0.016 0.000 2.500 21 S HA -0.086 4.386 4.470 0.003 0.000 0.239 21 S C 1.698 176.282 174.600 -0.026 0.000 0.989 21 S CA 0.677 58.871 58.200 -0.011 0.000 0.951 21 S CB -0.331 62.871 63.200 0.004 0.000 0.759 21 S HN 0.289 nan 8.310 nan 0.000 0.523 22 I N 1.347 121.882 120.570 -0.059 0.000 2.480 22 I HA 0.028 4.200 4.170 0.003 0.000 0.251 22 I C 0.371 176.415 176.117 -0.123 0.000 1.124 22 I CA 0.524 61.763 61.300 -0.103 0.000 1.444 22 I CB 0.187 38.060 38.000 -0.212 0.000 1.098 22 I HN 0.277 nan 8.210 nan 0.000 0.428 23 V N -1.678 118.173 119.914 -0.105 0.000 2.313 23 V HA 0.644 4.766 4.120 0.003 0.000 0.262 23 V C 0.400 176.473 176.094 -0.035 0.000 1.011 23 V CA -0.308 61.940 62.300 -0.086 0.000 0.858 23 V CB 0.266 32.025 31.823 -0.107 0.000 1.104 23 V HN 0.099 nan 8.190 nan 0.000 0.456 24 A N 3.402 126.210 122.820 -0.019 0.000 1.938 24 A HA 0.335 4.657 4.320 0.003 0.000 0.207 24 A C 1.005 178.596 177.584 0.013 0.000 1.292 24 A CA 0.506 52.543 52.037 -0.001 0.000 0.700 24 A CB 0.002 19.002 19.000 -0.001 0.000 0.947 24 A HN 0.696 nan 8.150 nan 0.000 0.476 25 N N 0.024 118.735 118.700 0.018 0.000 2.990 25 N HA 0.423 5.165 4.740 0.003 0.000 0.288 25 N C 0.316 175.853 175.510 0.046 0.000 1.624 25 N CA 0.219 53.287 53.050 0.029 0.000 0.961 25 N CB 0.816 39.319 38.487 0.026 0.000 1.259 25 N HN 0.523 nan 8.380 nan 0.000 0.489 26 G N 1.042 109.876 108.800 0.056 0.000 2.321 26 G HA2 -0.351 3.611 3.960 0.003 0.000 0.287 26 G HA3 -0.351 3.611 3.960 0.003 0.000 0.287 26 G C 0.081 175.057 174.900 0.127 0.000 1.018 26 G CA 0.431 45.585 45.100 0.090 0.000 0.855 26 G HN 0.411 nan 8.290 nan 0.000 0.507 27 K N -0.287 120.158 120.400 0.075 0.000 2.098 27 K HA 0.593 4.915 4.320 0.003 0.000 0.261 27 K C 1.037 177.582 176.600 -0.092 0.000 0.987 27 K CA 0.160 56.482 56.287 0.058 0.000 0.916 27 K CB 1.134 33.635 32.500 0.003 0.000 1.039 27 K HN 0.252 nan 8.250 nan 0.000 0.455 28 G N 1.463 110.071 108.800 -0.320 0.000 3.107 28 G HA2 0.628 4.590 3.960 0.003 0.000 0.232 28 G HA3 0.628 4.590 3.960 0.003 0.000 0.232 28 G C -0.978 173.435 174.900 -0.811 0.000 1.339 28 G CA -0.692 43.608 45.100 -1.333 0.000 1.033 28 G HN 0.486 nan 8.290 nan 0.000 0.567 29 I N 0.216 120.232 120.570 -0.923 0.000 2.545 29 I HA 0.312 4.484 4.170 0.003 0.000 0.292 29 I C -1.183 174.845 176.117 -0.148 0.000 1.040 29 I CA -0.703 60.381 61.300 -0.360 0.000 1.068 29 I CB 2.282 40.099 38.000 -0.305 0.000 1.251 29 I HN 0.284 nan 8.210 nan 0.000 0.424 30 L N 6.525 127.782 121.223 0.057 0.000 2.307 30 L HA 0.648 4.990 4.340 0.003 0.000 0.282 30 L C 0.130 177.103 176.870 0.173 0.000 1.051 30 L CA 0.029 54.981 54.840 0.187 0.000 0.804 30 L CB 1.449 43.673 42.059 0.276 0.000 1.197 30 L HN 0.658 nan 8.230 nan 0.000 0.431 31 A N 4.922 127.857 122.820 0.193 0.000 3.094 31 A HA 0.653 4.975 4.320 0.003 0.000 0.288 31 A C 0.624 178.295 177.584 0.144 0.000 1.519 31 A CA 0.125 52.261 52.037 0.165 0.000 1.227 31 A CB -0.610 18.493 19.000 0.171 0.000 1.175 31 A HN 1.007 nan 8.150 nan 0.000 0.568 32 A N 1.574 124.478 122.820 0.141 0.000 2.797 32 A HA 0.379 4.701 4.320 0.003 0.000 0.287 32 A C 0.551 178.218 177.584 0.139 0.000 1.369 32 A CA 0.327 52.434 52.037 0.117 0.000 0.968 32 A CB -0.394 18.701 19.000 0.158 0.000 1.069 32 A HN 0.621 nan 8.150 nan 0.000 0.571 33 D N -1.104 119.380 120.400 0.139 0.000 2.559 33 D HA 0.136 4.778 4.640 0.003 0.000 0.234 33 D C -0.380 175.996 176.300 0.125 0.000 1.226 33 D CA -0.278 53.837 54.000 0.191 0.000 0.830 33 D CB -0.380 40.525 40.800 0.175 0.000 1.028 33 D HN 0.288 nan 8.370 nan 0.000 0.492 34 E N 1.153 121.363 120.200 0.017 0.000 2.383 34 E HA 0.136 4.488 4.350 0.003 0.000 0.257 34 E C 0.424 176.801 176.600 -0.372 0.000 1.079 34 E CA -0.083 56.261 56.400 -0.093 0.000 0.934 34 E CB 0.422 30.081 29.700 -0.068 0.000 0.978 34 E HN 0.333 nan 8.360 nan 0.000 0.462 35 S N 1.697 117.174 115.700 -0.372 0.000 2.550 35 S HA -0.106 4.366 4.470 0.003 0.000 0.285 35 S C 1.544 175.683 174.600 -0.769 0.000 1.326 35 S CA -0.428 57.334 58.200 -0.730 0.000 1.037 35 S CB 0.657 63.751 63.200 -0.176 0.000 0.838 35 S HN 0.329 nan 8.310 nan 0.000 0.519 36 V N 3.181 122.549 119.914 -0.910 0.000 2.236 36 V HA -0.278 3.844 4.120 0.003 0.000 0.255 36 V C 2.793 178.760 176.094 -0.212 0.000 1.068 36 V CA 2.532 64.590 62.300 -0.404 0.000 1.044 36 V CB -2.194 29.565 31.823 -0.107 0.000 0.653 36 V HN 1.073 nan 8.190 nan 0.000 0.448 37 G N -1.057 107.657 108.800 -0.145 0.000 2.433 37 G HA2 -0.245 3.717 3.960 0.003 0.000 0.216 37 G HA3 -0.245 3.717 3.960 0.003 0.000 0.216 37 G C 1.562 176.406 174.900 -0.093 0.000 1.186 37 G CA 1.600 46.648 45.100 -0.086 0.000 0.779 37 G HN 0.478 nan 8.290 nan 0.000 0.543 38 T N 1.174 115.661 114.554 -0.111 0.000 2.493 38 T HA -0.363 3.989 4.350 0.003 0.000 0.256 38 T C 2.247 176.896 174.700 -0.084 0.000 1.195 38 T CA 2.220 64.266 62.100 -0.088 0.000 1.183 38 T CB -0.419 68.390 68.868 -0.098 0.000 0.863 38 T HN 0.190 nan 8.240 nan 0.000 0.418 39 M N 1.311 120.842 119.600 -0.115 0.000 2.152 39 M HA -0.179 4.303 4.480 0.003 0.000 0.251 39 M C 2.227 178.490 176.300 -0.061 0.000 1.080 39 M CA 2.275 57.524 55.300 -0.084 0.000 1.079 39 M CB -1.250 31.290 32.600 -0.100 0.000 1.317 39 M HN 0.371 nan 8.290 nan 0.000 0.404 40 G N 0.125 108.889 108.800 -0.061 0.000 2.513 40 G HA2 -0.312 3.650 3.960 0.003 0.000 0.219 40 G HA3 -0.312 3.650 3.960 0.003 0.000 0.219 40 G C 1.173 176.051 174.900 -0.038 0.000 1.160 40 G CA 1.417 46.492 45.100 -0.041 0.000 0.767 40 G HN 0.684 nan 8.290 nan 0.000 0.571 41 N N 0.438 119.114 118.700 -0.039 0.000 2.550 41 N HA -0.012 4.730 4.740 0.003 0.000 0.186 41 N C 1.923 177.411 175.510 -0.037 0.000 1.110 41 N CA 0.301 53.331 53.050 -0.033 0.000 0.912 41 N CB -0.097 38.373 38.487 -0.028 0.000 0.968 41 N HN 0.286 nan 8.380 nan 0.000 0.448 42 R N 0.745 121.217 120.500 -0.046 0.000 2.112 42 R HA 0.204 4.546 4.340 0.003 0.000 0.216 42 R C 1.952 178.208 176.300 -0.074 0.000 1.080 42 R CA 0.333 56.398 56.100 -0.058 0.000 0.996 42 R CB -0.245 30.016 30.300 -0.065 0.000 0.902 42 R HN 0.274 nan 8.270 nan 0.000 0.449 43 L N 0.859 122.044 121.223 -0.063 0.000 2.599 43 L HA 0.044 4.386 4.340 0.003 0.000 0.230 43 L C 2.250 179.091 176.870 -0.048 0.000 1.141 43 L CA 0.302 55.109 54.840 -0.055 0.000 0.877 43 L CB -0.262 41.784 42.059 -0.022 0.000 1.009 43 L HN 0.069 nan 8.230 nan 0.000 0.447 44 Q N 1.233 121.007 119.800 -0.044 0.000 1.994 44 Q HA -0.142 4.201 4.340 0.003 0.000 0.198 44 Q C 2.267 178.243 176.000 -0.039 0.000 0.976 44 Q CA 1.547 57.328 55.803 -0.037 0.000 0.828 44 Q CB 0.092 28.812 28.738 -0.031 0.000 0.894 44 Q HN 0.181 nan 8.270 nan 0.000 0.432 45 R N 0.413 120.890 120.500 -0.039 0.000 2.113 45 R HA -0.146 4.197 4.340 0.003 0.000 0.244 45 R C 2.211 178.488 176.300 -0.040 0.000 1.142 45 R CA 1.951 58.030 56.100 -0.036 0.000 0.953 45 R CB -0.896 29.383 30.300 -0.034 0.000 0.860 45 R HN 0.617 nan 8.270 nan 0.000 0.438 46 I N -1.254 119.286 120.570 -0.051 0.000 3.444 46 I HA 0.088 4.260 4.170 0.003 0.000 0.287 46 I C -0.540 175.538 176.117 -0.065 0.000 1.302 46 I CA 0.156 61.422 61.300 -0.056 0.000 1.368 46 I CB -0.353 37.608 38.000 -0.065 0.000 1.048 46 I HN 0.014 nan 8.210 nan 0.000 0.487 47 K N 0.914 121.280 120.400 -0.057 0.000 3.585 47 K HA -0.062 4.260 4.320 0.003 0.000 0.275 47 K C -0.890 175.667 176.600 -0.072 0.000 1.026 47 K CA 0.136 56.390 56.287 -0.056 0.000 0.800 47 K CB -1.849 30.621 32.500 -0.051 0.000 1.401 47 K HN 0.321 nan 8.250 nan 0.000 0.453 48 V N 0.253 120.126 119.914 -0.070 0.000 3.040 48 V HA 0.340 4.462 4.120 0.003 0.000 0.312 48 V C 0.326 176.392 176.094 -0.048 0.000 1.115 48 V CA -1.120 61.133 62.300 -0.080 0.000 0.998 48 V CB 2.210 33.968 31.823 -0.107 0.000 1.042 48 V HN 0.199 nan 8.190 nan 0.000 0.433 49 E N 1.665 121.841 120.200 -0.040 0.000 2.349 49 E HA 0.190 4.542 4.350 0.003 0.000 0.265 49 E C -0.405 176.194 176.600 -0.002 0.000 1.064 49 E CA -0.223 56.165 56.400 -0.020 0.000 0.886 49 E CB 0.909 30.598 29.700 -0.018 0.000 1.036 49 E HN 0.668 nan 8.360 nan 0.000 0.413 50 N N 0.990 119.690 118.700 0.001 0.000 2.406 50 N HA 0.110 4.852 4.740 0.003 0.000 0.251 50 N C -1.135 174.388 175.510 0.022 0.000 1.069 50 N CA 0.087 53.144 53.050 0.011 0.000 0.947 50 N CB 0.474 38.959 38.487 -0.003 0.000 1.111 50 N HN 0.176 nan 8.380 nan 0.000 0.497 51 T N 1.587 116.167 114.554 0.043 0.000 2.907 51 T HA 0.098 4.451 4.350 0.003 0.000 0.292 51 T C 0.878 175.618 174.700 0.068 0.000 1.043 51 T CA -0.650 61.480 62.100 0.050 0.000 1.003 51 T CB 1.866 70.768 68.868 0.056 0.000 1.084 51 T HN 0.431 nan 8.240 nan 0.000 0.483 52 E N 0.648 120.885 120.200 0.061 0.000 2.472 52 E HA -0.117 4.235 4.350 0.003 0.000 0.200 52 E C 1.177 177.832 176.600 0.091 0.000 1.046 52 E CA 0.957 57.401 56.400 0.074 0.000 0.871 52 E CB 0.347 30.081 29.700 0.057 0.000 0.806 52 E HN 0.602 nan 8.360 nan 0.000 0.533 53 E N 0.148 120.403 120.200 0.092 0.000 2.134 53 E HA 0.018 4.370 4.350 0.003 0.000 0.194 53 E C 1.634 178.333 176.600 0.164 0.000 0.937 53 E CA 0.580 57.047 56.400 0.111 0.000 0.874 53 E CB -0.302 29.452 29.700 0.090 0.000 0.853 53 E HN 0.083 nan 8.360 nan 0.000 0.471 54 N N 1.384 120.190 118.700 0.176 0.000 2.049 54 N HA -0.236 4.506 4.740 0.003 0.000 0.198 54 N C 1.828 177.508 175.510 0.283 0.000 1.030 54 N CA 1.663 54.883 53.050 0.284 0.000 0.870 54 N CB -0.400 38.215 38.487 0.213 0.000 1.045 54 N HN 0.174 nan 8.380 nan 0.000 0.434 55 R N 0.827 121.437 120.500 0.184 0.000 2.103 55 R HA -0.122 4.220 4.340 0.003 0.000 0.234 55 R C 2.373 178.763 176.300 0.150 0.000 1.132 55 R CA 1.268 57.457 56.100 0.149 0.000 0.925 55 R CB -0.533 29.836 30.300 0.116 0.000 0.842 55 R HN 0.311 nan 8.270 nan 0.000 0.430 56 R N 1.235 121.856 120.500 0.203 0.000 2.113 56 R HA -0.248 4.094 4.340 0.003 0.000 0.244 56 R C 2.272 178.738 176.300 0.276 0.000 1.142 56 R CA 2.108 58.399 56.100 0.318 0.000 0.953 56 R CB -0.181 30.251 30.300 0.220 0.000 0.860 56 R HN 0.413 nan 8.270 nan 0.000 0.438 57 Q N -0.667 119.244 119.800 0.185 0.000 1.967 57 Q HA -0.211 4.132 4.340 0.003 0.000 0.202 57 Q C 2.012 177.898 176.000 -0.189 0.000 0.985 57 Q CA 1.936 57.813 55.803 0.124 0.000 0.839 57 Q CB -0.392 28.531 28.738 0.309 0.000 0.906 57 Q HN 0.328 nan 8.270 nan 0.000 0.423 58 F N 1.722 121.300 119.950 -0.621 0.000 2.115 58 F HA -0.262 4.268 4.527 0.004 0.000 0.300 58 F C 1.999 177.328 175.800 -0.786 0.000 1.092 58 F CA 1.720 59.019 58.000 -1.168 0.000 1.245 58 F CB -0.074 38.338 39.000 -0.981 0.000 0.995 58 F HN -0.056 nan 8.300 nan 0.000 0.481 59 R N -0.102 119.963 120.500 -0.724 0.000 2.148 59 R HA -0.130 4.212 4.340 0.003 0.000 0.223 59 R C 2.221 177.767 176.300 -1.257 0.000 1.088 59 R CA 1.192 56.584 56.100 -1.180 0.000 0.985 59 R CB -0.584 29.166 30.300 -0.917 0.000 0.880 59 R HN 0.491 nan 8.270 nan 0.000 0.451 60 E N 1.563 121.496 120.200 -0.446 0.000 2.106 60 E HA -0.164 4.189 4.350 0.003 0.000 0.192 60 E C 1.854 178.301 176.600 -0.255 0.000 0.984 60 E CA 0.870 57.283 56.400 0.022 0.000 0.806 60 E CB 0.026 29.914 29.700 0.314 0.000 0.750 60 E HN 0.286 nan 8.360 nan 0.000 0.458 61 I N 1.025 121.322 120.570 -0.456 0.000 2.127 61 I HA -0.330 3.842 4.170 0.003 0.000 0.241 61 I C 2.502 178.306 176.117 -0.521 0.000 1.075 61 I CA 1.084 62.111 61.300 -0.454 0.000 1.334 61 I CB -0.389 37.233 38.000 -0.630 0.000 1.040 61 I HN 0.196 nan 8.210 nan 0.000 0.405 62 L N 0.009 120.689 121.223 -0.905 0.000 1.989 62 L HA -0.220 4.122 4.340 0.003 0.000 0.211 62 L C 2.567 179.163 176.870 -0.457 0.000 1.071 62 L CA 1.735 55.999 54.840 -0.959 0.000 0.749 62 L CB -0.792 40.365 42.059 -1.503 0.000 0.890 62 L HN 0.177 nan 8.230 nan 0.000 0.431 63 F N 0.026 119.715 119.950 -0.435 0.000 2.451 63 F HA -0.155 4.374 4.527 0.003 0.000 0.299 63 F C 2.685 178.417 175.800 -0.113 0.000 1.101 63 F CA 0.553 58.394 58.000 -0.265 0.000 1.436 63 F CB -0.317 38.468 39.000 -0.357 0.000 1.074 63 F HN 0.230 nan 8.300 nan 0.000 0.553 64 S N -0.761 114.973 115.700 0.056 0.000 2.478 64 S HA 0.031 4.503 4.470 0.003 0.000 0.222 64 S C 0.830 175.461 174.600 0.051 0.000 1.008 64 S CA -0.238 57.999 58.200 0.063 0.000 0.928 64 S CB -0.699 62.527 63.200 0.044 0.000 0.781 64 S HN 0.035 nan 8.310 nan 0.000 0.518 65 V N 3.465 123.404 119.914 0.042 0.000 3.098 65 V HA -0.065 4.057 4.120 0.003 0.000 0.298 65 V C -0.043 176.099 176.094 0.081 0.000 1.200 65 V CA 0.353 62.699 62.300 0.075 0.000 1.321 65 V CB -0.285 31.629 31.823 0.152 0.000 0.947 65 V HN 0.480 nan 8.190 nan 0.000 0.513 66 D N 3.042 123.484 120.400 0.069 0.000 2.749 66 D HA -0.088 4.554 4.640 0.003 0.000 0.222 66 D C 1.278 177.613 176.300 0.058 0.000 1.131 66 D CA 1.247 55.280 54.000 0.056 0.000 0.845 66 D CB 0.435 41.263 40.800 0.047 0.000 1.196 66 D HN 0.814 nan 8.370 nan 0.000 0.503 67 S N 0.195 115.922 115.700 0.046 0.000 2.584 67 S HA -0.155 4.317 4.470 0.003 0.000 0.240 67 S C 1.643 176.266 174.600 0.039 0.000 0.975 67 S CA 0.960 59.185 58.200 0.043 0.000 0.949 67 S CB -0.334 62.886 63.200 0.032 0.000 0.761 67 S HN 0.448 nan 8.310 nan 0.000 0.536 68 S N 1.169 116.891 115.700 0.038 0.000 2.428 68 S HA -0.002 4.470 4.470 0.003 0.000 0.230 68 S C 1.614 176.232 174.600 0.030 0.000 1.014 68 S CA 0.561 58.779 58.200 0.029 0.000 0.957 68 S CB -0.751 62.463 63.200 0.023 0.000 0.784 68 S HN 0.481 nan 8.310 nan 0.000 0.499 69 I N 4.444 125.041 120.570 0.045 0.000 2.399 69 I HA -0.220 3.952 4.170 0.003 0.000 0.254 69 I C 1.685 177.833 176.117 0.051 0.000 1.146 69 I CA 1.538 62.867 61.300 0.048 0.000 1.412 69 I CB -0.768 37.311 38.000 0.132 0.000 1.076 69 I HN 0.582 nan 8.210 nan 0.000 0.432 70 N N 0.092 118.822 118.700 0.049 0.000 2.626 70 N HA -0.175 4.567 4.740 0.003 0.000 0.193 70 N C 1.288 176.817 175.510 0.031 0.000 1.213 70 N CA 1.014 54.087 53.050 0.039 0.000 0.914 70 N CB -0.513 37.992 38.487 0.031 0.000 0.994 70 N HN 0.578 nan 8.380 nan 0.000 0.447 71 Q N -1.422 118.396 119.800 0.030 0.000 2.281 71 Q HA 0.291 4.633 4.340 0.003 0.000 0.215 71 Q C 0.625 176.649 176.000 0.040 0.000 0.867 71 Q CA -0.009 55.812 55.803 0.029 0.000 0.940 71 Q CB 0.598 29.350 28.738 0.023 0.000 1.111 71 Q HN 0.345 nan 8.270 nan 0.000 0.513 72 S N -0.261 115.466 115.700 0.046 0.000 2.731 72 S HA 0.212 4.685 4.470 0.003 0.000 0.244 72 S C 0.360 175.037 174.600 0.129 0.000 1.084 72 S CA -0.025 58.224 58.200 0.083 0.000 0.877 72 S CB 0.908 64.126 63.200 0.030 0.000 0.798 72 S HN 0.094 nan 8.310 nan 0.000 0.496 73 I N 2.639 123.259 120.570 0.084 0.000 2.337 73 I HA 0.349 4.521 4.170 0.003 0.000 0.285 73 I C 1.170 177.301 176.117 0.024 0.000 1.041 73 I CA -0.105 61.232 61.300 0.062 0.000 1.199 73 I CB 0.275 38.355 38.000 0.133 0.000 1.370 73 I HN 0.244 nan 8.210 nan 0.000 0.470 74 G N 4.294 113.079 108.800 -0.026 0.000 2.985 74 G HA2 0.386 4.348 3.960 0.003 0.000 0.209 74 G HA3 0.386 4.348 3.960 0.003 0.000 0.209 74 G C 0.599 175.499 174.900 0.000 0.000 1.165 74 G CA 0.023 45.114 45.100 -0.016 0.000 0.776 74 G HN 0.741 nan 8.290 nan 0.000 0.541 75 G N -0.846 107.961 108.800 0.011 0.000 2.750 75 G HA2 0.448 4.410 3.960 0.003 0.000 0.298 75 G HA3 0.448 4.410 3.960 0.003 0.000 0.298 75 G C -1.793 173.191 174.900 0.140 0.000 1.412 75 G CA -0.382 44.793 45.100 0.125 0.000 1.078 75 G HN 0.271 nan 8.290 nan 0.000 0.573 76 V N 3.362 123.347 119.914 0.120 0.000 2.448 76 V HA 0.490 4.612 4.120 0.003 0.000 0.295 76 V C 0.223 176.326 176.094 0.015 0.000 1.025 76 V CA -0.719 61.618 62.300 0.063 0.000 0.859 76 V CB 1.617 33.400 31.823 -0.065 0.000 0.988 76 V HN 0.689 nan 8.190 nan 0.000 0.431 77 I N 5.480 126.115 120.570 0.109 0.000 2.428 77 I HA 0.406 4.578 4.170 0.003 0.000 0.289 77 I C -0.354 175.761 176.117 -0.003 0.000 1.019 77 I CA -0.129 61.194 61.300 0.038 0.000 1.351 77 I CB 1.249 39.355 38.000 0.177 0.000 1.412 77 I HN 0.391 nan 8.210 nan 0.000 0.513 78 L N 5.315 126.486 121.223 -0.087 0.000 2.301 78 L HA 0.492 4.834 4.340 0.003 0.000 0.264 78 L C -0.695 176.203 176.870 0.046 0.000 1.016 78 L CA -0.780 54.049 54.840 -0.017 0.000 0.821 78 L CB 2.287 44.272 42.059 -0.123 0.000 1.346 78 L HN 0.362 nan 8.230 nan 0.000 0.429 79 F N 0.089 120.039 119.950 -0.000 0.000 2.379 79 F HA 0.232 4.761 4.527 0.004 0.000 0.332 79 F C 1.542 177.398 175.800 0.094 0.000 1.096 79 F CA 0.049 58.073 58.000 0.040 0.000 1.105 79 F CB 0.733 39.772 39.000 0.065 0.000 1.189 79 F HN 0.568 nan 8.300 nan 0.000 0.515 80 H N 2.519 120.986 119.070 -1.005 0.000 2.304 80 H HA -0.303 4.255 4.556 0.003 0.000 0.287 80 H C 2.018 177.219 175.328 -0.212 0.000 1.112 80 H CA 2.186 57.862 56.048 -0.620 0.000 1.200 80 H CB 0.042 29.343 29.762 -0.768 0.000 1.349 80 H HN 0.859 nan 8.280 nan 0.000 0.477 81 E N -0.306 119.780 120.200 -0.190 0.000 2.001 81 E HA -0.174 4.178 4.350 0.003 0.000 0.195 81 E C 2.136 178.894 176.600 0.264 0.000 1.002 81 E CA 2.047 58.517 56.400 0.118 0.000 0.819 81 E CB -0.269 29.618 29.700 0.312 0.000 0.769 81 E HN 0.517 nan 8.360 nan 0.000 0.454 82 T N 2.226 116.967 114.554 0.312 0.000 2.760 82 T HA -0.217 4.135 4.350 0.003 0.000 0.269 82 T C 1.821 176.666 174.700 0.243 0.000 1.047 82 T CA 1.379 63.678 62.100 0.332 0.000 1.139 82 T CB -0.471 68.600 68.868 0.339 0.000 0.855 82 T HN 0.234 nan 8.240 nan 0.000 0.471 83 L N 0.513 121.764 121.223 0.048 0.000 2.129 83 L HA -0.131 4.211 4.340 0.003 0.000 0.212 83 L C 1.530 178.200 176.870 -0.334 0.000 1.087 83 L CA 1.682 56.379 54.840 -0.239 0.000 0.757 83 L CB -0.830 40.911 42.059 -0.530 0.000 0.896 83 L HN 0.372 nan 8.230 nan 0.000 0.434 84 Y N -1.051 119.307 120.300 0.097 0.000 2.457 84 Y HA 0.268 4.820 4.550 0.003 0.000 0.263 84 Y C 1.460 177.382 175.900 0.035 0.000 1.164 84 Y CA -0.498 57.641 58.100 0.065 0.000 1.274 84 Y CB -0.200 38.298 38.460 0.063 0.000 1.097 84 Y HN 0.288 nan 8.280 nan 0.000 0.523 85 Q N 0.806 120.704 119.800 0.164 0.000 2.414 85 Q HA 0.352 4.694 4.340 0.003 0.000 0.206 85 Q C -0.405 175.403 176.000 -0.321 0.000 1.058 85 Q CA -0.047 55.750 55.803 -0.010 0.000 1.025 85 Q CB 0.876 29.672 28.738 0.097 0.000 1.196 85 Q HN 0.159 nan 8.270 nan 0.000 0.586 86 K N 0.204 120.226 120.400 -0.630 0.000 2.533 86 K HA 0.162 4.484 4.320 0.003 0.000 0.272 86 K C -1.391 174.709 176.600 -0.834 0.000 0.985 86 K CA -0.751 55.108 56.287 -0.713 0.000 0.876 86 K CB 1.422 33.751 32.500 -0.286 0.000 1.452 86 K HN 0.645 nan 8.250 nan 0.000 0.439 87 D N -0.204 119.874 120.400 -0.535 0.000 2.440 87 D HA 0.118 4.760 4.640 0.003 0.000 0.269 87 D C 0.589 176.822 176.300 -0.112 0.000 1.249 87 D CA -0.235 53.637 54.000 -0.214 0.000 1.055 87 D CB 0.295 41.102 40.800 0.011 0.000 1.104 87 D HN 0.282 nan 8.370 nan 0.000 0.561 88 S N -0.768 114.915 115.700 -0.027 0.000 2.354 88 S HA -0.201 4.271 4.470 0.003 0.000 0.219 88 S C 1.530 176.120 174.600 -0.016 0.000 1.035 88 S CA 1.230 59.425 58.200 -0.009 0.000 1.037 88 S CB -0.545 62.667 63.200 0.020 0.000 0.956 88 S HN 0.539 nan 8.310 nan 0.000 0.428 89 Q N 0.854 120.651 119.800 -0.004 0.000 2.594 89 Q HA 0.110 4.452 4.340 0.003 0.000 0.215 89 Q C 0.952 176.943 176.000 -0.015 0.000 0.962 89 Q CA 0.321 56.122 55.803 -0.003 0.000 1.003 89 Q CB -0.842 27.901 28.738 0.009 0.000 1.000 89 Q HN 0.670 nan 8.270 nan 0.000 0.571 90 G N 1.593 110.372 108.800 -0.035 0.000 2.305 90 G HA2 -0.296 3.666 3.960 0.003 0.000 0.287 90 G HA3 -0.296 3.666 3.960 0.003 0.000 0.287 90 G C -0.120 174.753 174.900 -0.045 0.000 1.036 90 G CA 0.469 45.542 45.100 -0.045 0.000 0.887 90 G HN 0.201 nan 8.290 nan 0.000 0.505 91 K N -0.423 119.945 120.400 -0.054 0.000 2.156 91 K HA 0.703 5.025 4.320 0.003 0.000 0.254 91 K C 0.375 176.936 176.600 -0.065 0.000 0.950 91 K CA -1.289 54.978 56.287 -0.034 0.000 0.849 91 K CB 0.880 33.381 32.500 0.003 0.000 1.100 91 K HN 0.111 nan 8.250 nan 0.000 0.434 92 L N 5.697 126.901 121.223 -0.031 0.000 2.385 92 L HA 0.128 4.470 4.340 0.003 0.000 0.281 92 L C 0.560 177.471 176.870 0.069 0.000 1.106 92 L CA -0.301 54.525 54.840 -0.025 0.000 0.856 92 L CB 0.111 42.163 42.059 -0.011 0.000 1.186 92 L HN 0.726 nan 8.230 nan 0.000 0.453 93 F N 2.565 122.511 119.950 -0.006 0.000 2.167 93 F HA -0.314 4.215 4.527 0.004 0.000 0.301 93 F C 2.482 178.183 175.800 -0.166 0.000 1.066 93 F CA 1.696 59.686 58.000 -0.016 0.000 1.285 93 F CB -0.630 38.410 39.000 0.067 0.000 1.032 93 F HN 0.574 nan 8.300 nan 0.000 0.495 94 R N 0.395 120.920 120.500 0.041 0.000 2.081 94 R HA -0.151 4.191 4.340 0.003 0.000 0.235 94 R C 1.926 178.170 176.300 -0.094 0.000 1.131 94 R CA 1.866 57.905 56.100 -0.101 0.000 0.960 94 R CB -0.236 29.990 30.300 -0.123 0.000 0.856 94 R HN 0.206 nan 8.270 nan 0.000 0.436 95 N N 0.274 118.950 118.700 -0.040 0.000 2.415 95 N HA -0.014 4.729 4.740 0.003 0.000 0.176 95 N C 1.824 177.322 175.510 -0.020 0.000 1.042 95 N CA 0.844 53.874 53.050 -0.033 0.000 0.902 95 N CB 0.122 38.599 38.487 -0.016 0.000 0.986 95 N HN 0.292 nan 8.380 nan 0.000 0.447 96 I N 1.319 121.894 120.570 0.008 0.000 2.208 96 I HA -0.258 3.914 4.170 0.003 0.000 0.245 96 I C 1.853 177.958 176.117 -0.020 0.000 1.097 96 I CA 1.173 62.489 61.300 0.027 0.000 1.363 96 I CB -0.204 37.856 38.000 0.100 0.000 1.051 96 I HN 0.049 nan 8.210 nan 0.000 0.413 97 L N -0.112 121.056 121.223 -0.092 0.000 2.313 97 L HA -0.073 4.269 4.340 0.003 0.000 0.214 97 L C 2.387 179.204 176.870 -0.089 0.000 1.119 97 L CA 0.548 55.308 54.840 -0.133 0.000 0.809 97 L CB -0.551 41.336 42.059 -0.286 0.000 0.933 97 L HN 0.102 nan 8.230 nan 0.000 0.449 98 K N 0.440 120.795 120.400 -0.075 0.000 2.155 98 K HA -0.103 4.219 4.320 0.003 0.000 0.203 98 K C 1.950 178.532 176.600 -0.030 0.000 1.052 98 K CA 1.054 57.308 56.287 -0.054 0.000 0.948 98 K CB 0.041 32.511 32.500 -0.050 0.000 0.728 98 K HN 0.228 nan 8.250 nan 0.000 0.448 99 E N 0.896 121.084 120.200 -0.021 0.000 2.033 99 E HA -0.014 4.338 4.350 0.003 0.000 0.189 99 E C 0.768 177.367 176.600 -0.002 0.000 0.979 99 E CA 0.974 57.370 56.400 -0.007 0.000 0.802 99 E CB -0.041 29.660 29.700 0.002 0.000 0.763 99 E HN 0.090 nan 8.360 nan 0.000 0.449 100 K N 0.814 121.213 120.400 -0.001 0.000 3.354 100 K HA 0.036 4.358 4.320 0.003 0.000 0.295 100 K C 0.418 177.021 176.600 0.005 0.000 0.831 100 K CA 0.436 56.729 56.287 0.009 0.000 1.056 100 K CB -0.822 31.689 32.500 0.019 0.000 1.090 100 K HN 0.303 nan 8.250 nan 0.000 0.410 101 G N 1.506 110.306 108.800 0.000 0.000 2.439 101 G HA2 -0.281 3.681 3.960 0.003 0.000 0.305 101 G HA3 -0.281 3.681 3.960 0.003 0.000 0.305 101 G C 0.157 175.057 174.900 0.000 0.000 0.966 101 G CA 0.480 45.580 45.100 0.001 0.000 0.890 101 G HN 0.430 nan 8.290 nan 0.000 0.513 102 I N -1.105 119.457 120.570 -0.013 0.000 2.648 102 I HA 0.500 4.673 4.170 0.003 0.000 0.304 102 I C 0.187 176.286 176.117 -0.030 0.000 1.009 102 I CA -1.076 60.214 61.300 -0.016 0.000 1.114 102 I CB 2.082 40.062 38.000 -0.033 0.000 1.293 102 I HN -0.093 nan 8.210 nan 0.000 0.449 103 V N 6.027 125.942 119.914 0.001 0.000 2.483 103 V HA 0.372 4.494 4.120 0.003 0.000 0.295 103 V C -0.185 175.868 176.094 -0.069 0.000 1.035 103 V CA -0.482 61.821 62.300 0.004 0.000 0.896 103 V CB 2.188 34.077 31.823 0.111 0.000 0.986 103 V HN 0.383 nan 8.190 nan 0.000 0.447 104 V N 5.376 125.168 119.914 -0.203 0.000 2.509 104 V HA 0.720 4.842 4.120 0.003 0.000 0.284 104 V C 0.729 176.397 176.094 -0.709 0.000 1.047 104 V CA 0.069 62.147 62.300 -0.370 0.000 0.952 104 V CB 1.180 32.804 31.823 -0.331 0.000 0.988 104 V HN 0.994 nan 8.190 nan 0.000 0.469 105 G N 3.252 111.511 108.800 -0.901 0.000 2.482 105 G HA2 0.688 4.650 3.960 0.003 0.000 0.317 105 G HA3 0.688 4.650 3.960 0.003 0.000 0.317 105 G C -1.582 172.916 174.900 -0.671 0.000 1.241 105 G CA -0.531 43.712 45.100 -1.429 0.000 0.967 105 G HN 0.573 nan 8.290 nan 0.000 0.482 106 I N 0.832 121.070 120.570 -0.553 0.000 2.439 106 I HA 0.394 4.566 4.170 0.003 0.000 0.285 106 I C 0.250 176.195 176.117 -0.287 0.000 1.021 106 I CA -1.257 59.761 61.300 -0.471 0.000 1.091 106 I CB 1.529 39.044 38.000 -0.809 0.000 1.242 106 I HN 0.427 nan 8.210 nan 0.000 0.439 107 K N 7.240 127.527 120.400 -0.187 0.000 2.472 107 K HA 0.140 4.462 4.320 0.003 0.000 0.280 107 K C -0.590 175.927 176.600 -0.138 0.000 1.028 107 K CA 0.195 56.433 56.287 -0.081 0.000 1.045 107 K CB 0.334 32.841 32.500 0.012 0.000 0.902 107 K HN 0.699 nan 8.250 nan 0.000 0.478 108 L N 6.218 127.383 121.223 -0.096 0.000 2.923 108 L HA 0.199 4.541 4.340 0.003 0.000 0.231 108 L C -0.577 176.153 176.870 -0.234 0.000 1.300 108 L CA -0.365 54.426 54.840 -0.083 0.000 1.184 108 L CB -0.689 41.388 42.059 0.029 0.000 1.511 108 L HN 0.836 nan 8.230 nan 0.000 0.448 131 S N 0.246 115.975 115.700 0.048 0.000 2.413 131 S HA -0.269 4.203 4.470 0.003 0.000 0.237 131 S C 1.507 176.102 174.600 -0.008 0.000 1.044 131 S CA 2.345 60.565 58.200 0.033 0.000 1.024 131 S CB -0.267 62.950 63.200 0.029 0.000 0.829 131 S HN 0.592 nan 8.310 nan 0.000 0.475 132 E N 1.033 121.215 120.200 -0.030 0.000 2.023 132 E HA -0.100 4.252 4.350 0.003 0.000 0.196 132 E C 2.323 178.842 176.600 -0.134 0.000 1.003 132 E CA 1.515 57.874 56.400 -0.068 0.000 0.809 132 E CB -0.398 29.262 29.700 -0.067 0.000 0.755 132 E HN 0.547 nan 8.360 nan 0.000 0.449 133 R N -0.071 120.319 120.500 -0.183 0.000 2.127 133 R HA -0.114 4.228 4.340 0.003 0.000 0.238 133 R C 2.321 178.382 176.300 -0.399 0.000 1.134 133 R CA 1.329 57.187 56.100 -0.404 0.000 0.975 133 R CB -0.704 29.388 30.300 -0.347 0.000 0.865 133 R HN 0.235 nan 8.270 nan 0.000 0.447 134 C N -0.234 119.018 119.300 -0.079 0.000 2.928 134 C HA -0.032 4.430 4.460 0.003 0.000 0.291 134 C C 2.871 177.877 174.990 0.027 0.000 1.260 134 C CA 0.824 59.885 59.018 0.071 0.000 1.756 134 C CB -1.150 26.644 27.740 0.090 0.000 2.125 134 C HN 0.634 nan 8.230 nan 0.000 0.467 135 A N 0.325 123.145 122.820 -0.000 0.000 1.969 135 A HA -0.383 3.939 4.320 0.003 0.000 0.223 135 A C 1.986 179.563 177.584 -0.012 0.000 1.218 135 A CA 3.036 55.070 52.037 -0.005 0.000 0.667 135 A CB -0.987 18.003 19.000 -0.018 0.000 0.826 135 A HN 0.769 nan 8.150 nan 0.000 0.472 136 Q N -1.432 118.329 119.800 -0.065 0.000 1.967 136 Q HA -0.188 4.154 4.340 0.003 0.000 0.202 136 Q C 1.844 177.858 176.000 0.022 0.000 0.985 136 Q CA 2.326 58.086 55.803 -0.072 0.000 0.839 136 Q CB -0.768 27.856 28.738 -0.190 0.000 0.906 136 Q HN 0.624 nan 8.270 nan 0.000 0.423 137 Y N 0.863 121.158 120.300 -0.009 0.000 2.181 137 Y HA -0.245 4.307 4.550 0.003 0.000 0.284 137 Y C 2.266 178.134 175.900 -0.053 0.000 1.179 137 Y CA 1.731 59.811 58.100 -0.034 0.000 1.179 137 Y CB -0.812 37.608 38.460 -0.067 0.000 0.973 137 Y HN 0.219 nan 8.280 nan 0.000 0.519 138 K N 0.802 121.278 120.400 0.126 0.000 2.057 138 K HA -0.159 4.163 4.320 0.003 0.000 0.207 138 K C 1.883 178.501 176.600 0.029 0.000 1.049 138 K CA 1.606 57.922 56.287 0.048 0.000 0.931 138 K CB -0.209 32.312 32.500 0.034 0.000 0.714 138 K HN 0.206 nan 8.250 nan 0.000 0.440 139 K N 0.277 120.699 120.400 0.036 0.000 1.991 139 K HA -0.156 4.166 4.320 0.003 0.000 0.212 139 K C 1.773 178.391 176.600 0.029 0.000 1.049 139 K CA 1.968 58.271 56.287 0.026 0.000 0.932 139 K CB -0.388 32.128 32.500 0.026 0.000 0.717 139 K HN 0.188 nan 8.250 nan 0.000 0.441 140 D N -1.033 119.402 120.400 0.058 0.000 2.239 140 D HA -0.138 4.504 4.640 0.003 0.000 0.202 140 D C 1.092 177.376 176.300 -0.027 0.000 0.993 140 D CA 1.731 55.758 54.000 0.046 0.000 0.874 140 D CB -0.022 40.840 40.800 0.102 0.000 0.922 140 D HN 0.572 nan 8.370 nan 0.000 0.464 141 G N -1.948 106.828 108.800 -0.038 0.000 2.276 141 G HA2 -0.134 3.828 3.960 0.003 0.000 0.177 141 G HA3 -0.134 3.828 3.960 0.003 0.000 0.177 141 G C -0.034 174.794 174.900 -0.121 0.000 1.017 141 G CA -0.077 44.977 45.100 -0.076 0.000 0.750 141 G HN 0.222 nan 8.290 nan 0.000 0.506 142 V N 0.940 120.780 119.914 -0.123 0.000 2.743 142 V HA 0.512 4.634 4.120 0.003 0.000 0.301 142 V C 0.520 176.541 176.094 -0.122 0.000 1.057 142 V CA 0.044 62.225 62.300 -0.197 0.000 1.006 142 V CB 1.729 33.399 31.823 -0.255 0.000 1.024 142 V HN 0.227 nan 8.190 nan 0.000 0.473 143 D N 1.372 121.683 120.400 -0.149 0.000 2.502 143 D HA 0.194 4.836 4.640 0.003 0.000 0.232 143 D C -0.282 176.077 176.300 0.099 0.000 1.137 143 D CA 0.591 54.583 54.000 -0.014 0.000 0.827 143 D CB 1.433 42.251 40.800 0.030 0.000 1.141 143 D HN 0.472 nan 8.370 nan 0.000 0.517 144 F N -0.058 119.872 119.950 -0.034 0.000 2.668 144 F HA 0.695 5.224 4.527 0.003 0.000 0.309 144 F C -0.816 174.978 175.800 -0.010 0.000 1.117 144 F CA -1.140 56.849 58.000 -0.019 0.000 0.951 144 F CB 1.279 40.263 39.000 -0.027 0.000 1.323 144 F HN -0.187 nan 8.300 nan 0.000 0.451 145 G N 1.353 110.404 108.800 0.420 0.000 2.680 145 G HA2 0.577 4.539 3.960 0.003 0.000 0.290 145 G HA3 0.577 4.539 3.960 0.003 0.000 0.290 145 G C -2.265 172.890 174.900 0.424 0.000 1.355 145 G CA -1.111 44.171 45.100 0.303 0.000 0.903 145 G HN 0.929 nan 8.290 nan 0.000 0.474 146 K N -1.067 119.521 120.400 0.314 0.000 2.380 146 K HA 0.539 4.861 4.320 0.003 0.000 0.243 146 K C -1.018 175.696 176.600 0.190 0.000 1.071 146 K CA -1.034 55.428 56.287 0.292 0.000 0.942 146 K CB 2.237 34.850 32.500 0.188 0.000 1.324 146 K HN 0.532 nan 8.250 nan 0.000 0.517 160 S N 2.049 117.743 115.700 -0.009 0.000 2.603 160 S HA 0.031 4.503 4.470 0.003 0.000 0.229 160 S C 1.491 176.083 174.600 -0.014 0.000 0.972 160 S CA 0.637 58.828 58.200 -0.015 0.000 0.935 160 S CB -0.275 62.922 63.200 -0.004 0.000 0.769 160 S HN 0.650 nan 8.310 nan 0.000 0.536 161 L N 1.738 122.955 121.223 -0.009 0.000 2.102 161 L HA 0.356 4.698 4.340 0.003 0.000 0.202 161 L C 2.468 179.329 176.870 -0.015 0.000 1.076 161 L CA 1.467 56.303 54.840 -0.008 0.000 0.761 161 L CB -1.140 40.918 42.059 -0.001 0.000 0.921 161 L HN 0.257 nan 8.230 nan 0.000 0.444 162 A N -0.005 122.804 122.820 -0.018 0.000 1.841 162 A HA -0.135 4.187 4.320 0.003 0.000 0.214 162 A C 2.204 179.762 177.584 -0.043 0.000 1.195 162 A CA 1.883 53.905 52.037 -0.026 0.000 0.611 162 A CB -0.962 18.025 19.000 -0.022 0.000 0.835 162 A HN 0.436 nan 8.150 nan 0.000 0.443 163 I N -0.087 120.454 120.570 -0.048 0.000 2.381 163 I HA -0.341 3.831 4.170 0.003 0.000 0.255 163 I C 2.734 178.812 176.117 -0.065 0.000 1.140 163 I CA 1.827 63.088 61.300 -0.065 0.000 1.404 163 I CB -0.326 37.633 38.000 -0.068 0.000 1.075 163 I HN 0.584 nan 8.210 nan 0.000 0.433 164 Q N 0.841 120.613 119.800 -0.047 0.000 2.033 164 Q HA -0.166 4.176 4.340 0.003 0.000 0.196 164 Q C 2.108 178.081 176.000 -0.046 0.000 0.970 164 Q CA 0.989 56.769 55.803 -0.038 0.000 0.828 164 Q CB 0.148 28.874 28.738 -0.020 0.000 0.895 164 Q HN 0.415 nan 8.270 nan 0.000 0.440 165 E N 1.236 121.411 120.200 -0.041 0.000 2.013 165 E HA -0.222 4.130 4.350 0.003 0.000 0.202 165 E C 1.774 178.320 176.600 -0.090 0.000 1.018 165 E CA 1.676 58.049 56.400 -0.045 0.000 0.834 165 E CB -0.821 28.860 29.700 -0.031 0.000 0.770 165 E HN 0.528 nan 8.360 nan 0.000 0.459 166 N N 1.231 119.866 118.700 -0.107 0.000 2.069 166 N HA -0.249 4.493 4.740 0.003 0.000 0.196 166 N C 1.971 177.348 175.510 -0.221 0.000 1.024 166 N CA 1.283 54.230 53.050 -0.172 0.000 0.869 166 N CB -0.281 38.118 38.487 -0.146 0.000 1.035 166 N HN 0.160 nan 8.380 nan 0.000 0.434 167 A N 2.243 124.956 122.820 -0.178 0.000 1.859 167 A HA -0.227 4.095 4.320 0.003 0.000 0.217 167 A C 2.020 179.448 177.584 -0.260 0.000 1.198 167 A CA 1.660 53.574 52.037 -0.206 0.000 0.629 167 A CB -0.679 18.233 19.000 -0.147 0.000 0.830 167 A HN 0.318 nan 8.150 nan 0.000 0.446 168 N N 0.249 118.831 118.700 -0.197 0.000 2.120 168 N HA -0.134 4.608 4.740 0.003 0.000 0.188 168 N C 1.998 177.348 175.510 -0.267 0.000 1.024 168 N CA 1.432 54.345 53.050 -0.228 0.000 0.852 168 N CB -0.546 37.950 38.487 0.015 0.000 1.003 168 N HN 0.513 nan 8.380 nan 0.000 0.424 169 A N 2.309 124.999 122.820 -0.217 0.000 1.837 169 A HA -0.146 4.176 4.320 0.003 0.000 0.216 169 A C 2.435 179.813 177.584 -0.343 0.000 1.210 169 A CA 1.236 53.121 52.037 -0.254 0.000 0.632 169 A CB -1.166 17.632 19.000 -0.336 0.000 0.843 169 A HN 0.185 nan 8.150 nan 0.000 0.448 170 L N -0.791 120.162 121.223 -0.451 0.000 2.011 170 L HA -0.363 3.979 4.340 0.003 0.000 0.225 170 L C 3.119 179.841 176.870 -0.248 0.000 1.084 170 L CA 1.717 56.365 54.840 -0.320 0.000 0.791 170 L CB -0.780 41.083 42.059 -0.327 0.000 0.898 170 L HN 0.530 nan 8.230 nan 0.000 0.440 171 A N -0.388 122.192 122.820 -0.399 0.000 1.909 171 A HA -0.328 3.994 4.320 0.003 0.000 0.221 171 A C 2.369 179.714 177.584 -0.398 0.000 1.223 171 A CA 2.506 54.204 52.037 -0.565 0.000 0.658 171 A CB -0.699 17.581 19.000 -1.198 0.000 0.831 171 A HN 0.400 nan 8.150 nan 0.000 0.462 172 R N -2.291 118.046 120.500 -0.272 0.000 2.061 172 R HA -0.118 4.225 4.340 0.003 0.000 0.230 172 R C 2.263 178.576 176.300 0.022 0.000 1.140 172 R CA 1.589 57.693 56.100 0.007 0.000 0.940 172 R CB -0.649 29.708 30.300 0.096 0.000 0.839 172 R HN 0.749 nan 8.270 nan 0.000 0.429 173 Y N 1.158 121.425 120.300 -0.054 0.000 2.271 173 Y HA -0.299 4.253 4.550 0.004 0.000 0.284 173 Y C 1.744 177.679 175.900 0.058 0.000 1.189 173 Y CA 1.087 59.229 58.100 0.070 0.000 1.229 173 Y CB -0.491 38.022 38.460 0.088 0.000 0.973 173 Y HN 0.098 nan 8.280 nan 0.000 0.537 174 A N 0.763 123.294 122.820 -0.483 0.000 1.821 174 A HA -0.160 4.162 4.320 0.003 0.000 0.215 174 A C 2.514 179.954 177.584 -0.240 0.000 1.214 174 A CA 2.390 54.121 52.037 -0.510 0.000 0.608 174 A CB -1.599 17.204 19.000 -0.330 0.000 0.862 174 A HN 0.684 nan 8.150 nan 0.000 0.448 175 S N 0.082 115.716 115.700 -0.110 0.000 2.444 175 S HA -0.203 4.269 4.470 0.003 0.000 0.244 175 S C 1.757 176.349 174.600 -0.013 0.000 1.025 175 S CA 1.638 59.825 58.200 -0.021 0.000 0.995 175 S CB -0.862 62.370 63.200 0.054 0.000 0.781 175 S HN 0.461 nan 8.310 nan 0.000 0.496 176 I N 1.078 121.635 120.570 -0.021 0.000 2.141 176 I HA -0.178 3.994 4.170 0.003 0.000 0.236 176 I C 2.593 178.709 176.117 -0.002 0.000 1.071 176 I CA 1.228 62.537 61.300 0.016 0.000 1.345 176 I CB -0.690 37.352 38.000 0.070 0.000 1.066 176 I HN 0.406 nan 8.210 nan 0.000 0.406 177 C N 0.661 119.940 119.300 -0.035 0.000 2.385 177 C HA -0.215 4.247 4.460 0.003 0.000 0.275 177 C C 2.781 177.760 174.990 -0.018 0.000 1.207 177 C CA 0.630 59.637 59.018 -0.018 0.000 1.760 177 C CB -1.399 26.302 27.740 -0.065 0.000 2.051 177 C HN 0.550 nan 8.230 nan 0.000 0.467 178 Q N 0.492 120.268 119.800 -0.039 0.000 2.133 178 Q HA -0.272 4.070 4.340 0.003 0.000 0.208 178 Q C 2.062 178.045 176.000 -0.029 0.000 0.991 178 Q CA 1.881 57.666 55.803 -0.030 0.000 0.867 178 Q CB -0.527 28.198 28.738 -0.023 0.000 0.911 178 Q HN 0.691 nan 8.270 nan 0.000 0.417 179 Q N 0.576 120.368 119.800 -0.014 0.000 2.049 179 Q HA -0.002 4.340 4.340 0.003 0.000 0.198 179 Q C 1.476 177.472 176.000 -0.007 0.000 0.971 179 Q CA 0.954 56.752 55.803 -0.009 0.000 0.833 179 Q CB -0.094 28.647 28.738 0.004 0.000 0.896 179 Q HN 0.376 nan 8.270 nan 0.000 0.434 180 N N -0.490 118.212 118.700 0.004 0.000 2.571 180 N HA -0.003 4.739 4.740 0.003 0.000 0.189 180 N C 0.362 175.878 175.510 0.009 0.000 1.154 180 N CA 1.010 54.066 53.050 0.010 0.000 0.907 180 N CB 0.395 38.897 38.487 0.026 0.000 0.977 180 N HN 0.412 nan 8.380 nan 0.000 0.449 181 G N 0.516 109.315 108.800 -0.001 0.000 2.147 181 G HA2 -0.247 3.715 3.960 0.003 0.000 0.244 181 G HA3 -0.247 3.715 3.960 0.003 0.000 0.244 181 G C -0.087 174.823 174.900 0.017 0.000 1.005 181 G CA -0.071 45.027 45.100 -0.002 0.000 0.713 181 G HN 0.247 nan 8.290 nan 0.000 0.515 182 L N -0.406 120.833 121.223 0.028 0.000 2.334 182 L HA 0.709 5.052 4.340 0.003 0.000 0.270 182 L C 0.374 177.282 176.870 0.062 0.000 1.018 182 L CA -1.253 53.622 54.840 0.058 0.000 0.811 182 L CB 2.017 44.120 42.059 0.072 0.000 1.271 182 L HN -0.091 nan 8.230 nan 0.000 0.443 183 V N 2.286 122.273 119.914 0.121 0.000 2.334 183 V HA 0.271 4.393 4.120 0.003 0.000 0.281 183 V C -2.163 173.982 176.094 0.084 0.000 1.016 183 V CA -1.704 60.646 62.300 0.085 0.000 0.832 183 V CB 1.303 33.172 31.823 0.075 0.000 0.999 183 V HN 0.588 nan 8.190 nan 0.000 0.439 184 P HA 0.195 nan 4.420 nan 0.000 0.269 184 P C -0.016 177.299 177.300 0.025 0.000 1.217 184 P CA 0.193 63.260 63.100 -0.055 0.000 0.783 184 P CB 0.675 32.207 31.700 -0.279 0.000 0.898 185 I N 1.176 121.837 120.570 0.152 0.000 2.976 185 I HA 0.069 4.241 4.170 0.003 0.000 0.328 185 I C 0.170 176.367 176.117 0.132 0.000 1.396 185 I CA -0.835 60.514 61.300 0.082 0.000 0.869 185 I CB 0.660 38.711 38.000 0.085 0.000 2.156 185 I HN 0.137 nan 8.210 nan 0.000 0.595 186 V N 2.389 122.353 119.914 0.083 0.000 2.814 186 V HA -0.122 4.000 4.120 0.003 0.000 0.298 186 V C 0.191 176.278 176.094 -0.011 0.000 1.195 186 V CA 0.904 63.225 62.300 0.034 0.000 1.323 186 V CB 0.477 32.206 31.823 -0.156 0.000 0.842 186 V HN 0.790 nan 8.190 nan 0.000 0.494 187 E N 7.343 127.537 120.200 -0.009 0.000 2.460 187 E HA 0.528 4.881 4.350 0.003 0.000 0.249 187 E C -2.786 173.781 176.600 -0.055 0.000 0.962 187 E CA -2.031 54.358 56.400 -0.019 0.000 0.787 187 E CB 1.612 31.343 29.700 0.052 0.000 1.341 187 E HN 0.745 nan 8.360 nan 0.000 0.407 188 P HA 0.087 nan 4.420 nan 0.000 0.275 188 P C -1.357 175.919 177.300 -0.040 0.000 1.227 188 P CA -0.232 62.821 63.100 -0.080 0.000 0.781 188 P CB 0.672 32.322 31.700 -0.085 0.000 0.906 189 E N 1.552 121.729 120.200 -0.039 0.000 2.175 189 E HA 0.501 4.853 4.350 0.003 0.000 0.278 189 E C -0.632 175.952 176.600 -0.027 0.000 0.969 189 E CA -0.844 55.547 56.400 -0.016 0.000 0.796 189 E CB 0.629 30.327 29.700 -0.003 0.000 1.104 189 E HN -0.024 nan 8.360 nan 0.000 0.395 190 V N 2.880 122.784 119.914 -0.018 0.000 3.193 190 V HA 0.376 4.498 4.120 0.003 0.000 0.320 190 V C 0.280 176.363 176.094 -0.018 0.000 1.112 190 V CA -0.523 61.758 62.300 -0.032 0.000 1.026 190 V CB 1.488 33.291 31.823 -0.034 0.000 1.128 190 V HN 0.765 nan 8.190 nan 0.000 0.452 191 I N -0.607 119.948 120.570 -0.026 0.000 4.228 191 I HA 0.284 4.456 4.170 0.003 0.000 0.298 191 I C -0.987 175.141 176.117 0.018 0.000 1.206 191 I CA 0.008 61.305 61.300 -0.005 0.000 1.322 191 I CB -0.613 37.383 38.000 -0.007 0.000 1.411 191 I HN 0.665 nan 8.210 nan 0.000 0.454 198 L N 0.747 121.827 121.223 -0.239 0.000 1.956 198 L HA -0.122 4.220 4.340 0.003 0.000 0.216 198 L C 2.610 179.471 176.870 -0.015 0.000 1.073 198 L CA 2.751 57.451 54.840 -0.233 0.000 0.762 198 L CB -1.180 40.697 42.059 -0.304 0.000 0.889 198 L HN 0.838 nan 8.230 nan 0.000 0.433 199 E N -1.405 118.824 120.200 0.049 0.000 2.149 199 E HA -0.409 3.943 4.350 0.003 0.000 0.215 199 E C 2.205 178.912 176.600 0.177 0.000 1.055 199 E CA 2.093 58.557 56.400 0.107 0.000 0.870 199 E CB -0.215 29.549 29.700 0.107 0.000 0.764 199 E HN 0.595 nan 8.360 nan 0.000 0.463 200 H N 0.131 119.243 119.070 0.070 0.000 2.274 200 H HA -0.140 4.419 4.556 0.005 0.000 0.296 200 H C 2.286 177.668 175.328 0.091 0.000 1.061 200 H CA 1.978 58.089 56.048 0.104 0.000 1.226 200 H CB -1.063 28.742 29.762 0.071 0.000 1.370 200 H HN 0.411 nan 8.280 nan 0.000 0.507 201 C N 1.057 120.380 119.300 0.037 0.000 2.401 201 C HA -0.150 4.313 4.460 0.003 0.000 0.286 201 C C 2.735 177.698 174.990 -0.046 0.000 1.332 201 C CA 1.814 60.795 59.018 -0.061 0.000 1.795 201 C CB -1.258 26.465 27.740 -0.029 0.000 1.922 201 C HN 0.727 nan 8.230 nan 0.000 0.520 202 Q N -1.379 118.428 119.800 0.012 0.000 2.036 202 Q HA -0.159 4.183 4.340 0.003 0.000 0.195 202 Q C 2.192 178.227 176.000 0.059 0.000 0.971 202 Q CA 1.505 57.330 55.803 0.038 0.000 0.826 202 Q CB -0.620 28.157 28.738 0.065 0.000 0.896 202 Q HN 0.763 nan 8.270 nan 0.000 0.449 203 Y N 1.391 121.680 120.300 -0.019 0.000 2.069 203 Y HA -0.316 4.235 4.550 0.002 0.000 0.278 203 Y C 1.938 177.810 175.900 -0.048 0.000 1.175 203 Y CA 1.899 59.988 58.100 -0.018 0.000 1.134 203 Y CB -0.842 37.619 38.460 0.002 0.000 0.965 203 Y HN 0.006 nan 8.280 nan 0.000 0.498 204 V N -0.206 119.494 119.914 -0.357 0.000 2.214 204 V HA -0.398 3.724 4.120 0.003 0.000 0.247 204 V C 2.341 178.271 176.094 -0.273 0.000 1.051 204 V CA 2.828 64.870 62.300 -0.431 0.000 1.003 204 V CB -1.613 30.014 31.823 -0.328 0.000 0.635 204 V HN 0.487 nan 8.190 nan 0.000 0.447 205 T N -0.387 114.073 114.554 -0.156 0.000 2.718 205 T HA -0.308 4.044 4.350 0.003 0.000 0.266 205 T C 1.763 176.416 174.700 -0.079 0.000 1.033 205 T CA 2.195 64.243 62.100 -0.088 0.000 1.151 205 T CB -0.383 68.466 68.868 -0.033 0.000 0.853 205 T HN 0.649 nan 8.240 nan 0.000 0.466 206 E N 0.413 120.559 120.200 -0.090 0.000 2.047 206 E HA -0.078 4.274 4.350 0.003 0.000 0.191 206 E C 2.494 179.042 176.600 -0.088 0.000 0.987 206 E CA 0.824 57.190 56.400 -0.056 0.000 0.799 206 E CB -0.045 29.648 29.700 -0.010 0.000 0.752 206 E HN 0.434 nan 8.360 nan 0.000 0.449 207 K N 0.591 120.877 120.400 -0.191 0.000 2.009 207 K HA -0.144 4.178 4.320 0.003 0.000 0.210 207 K C 2.279 178.811 176.600 -0.113 0.000 1.049 207 K CA 1.386 57.569 56.287 -0.173 0.000 0.929 207 K CB -0.321 32.001 32.500 -0.296 0.000 0.714 207 K HN 0.008 nan 8.250 nan 0.000 0.440 208 V N 2.277 122.114 119.914 -0.128 0.000 2.324 208 V HA -0.260 3.862 4.120 0.003 0.000 0.250 208 V C 2.336 178.393 176.094 -0.061 0.000 1.060 208 V CA 1.672 63.914 62.300 -0.096 0.000 1.042 208 V CB -0.522 31.241 31.823 -0.100 0.000 0.650 208 V HN 0.298 nan 8.190 nan 0.000 0.450 209 L N -0.255 120.953 121.223 -0.025 0.000 2.093 209 L HA -0.129 4.213 4.340 0.003 0.000 0.208 209 L C 2.720 179.662 176.870 0.121 0.000 1.085 209 L CA 1.404 56.282 54.840 0.063 0.000 0.755 209 L CB -0.795 41.312 42.059 0.080 0.000 0.904 209 L HN 0.389 nan 8.230 nan 0.000 0.435 210 A N 0.276 123.127 122.820 0.051 0.000 1.841 210 A HA -0.146 4.176 4.320 0.003 0.000 0.214 210 A C 2.592 180.191 177.584 0.025 0.000 1.195 210 A CA 1.606 53.677 52.037 0.056 0.000 0.611 210 A CB -0.816 18.195 19.000 0.018 0.000 0.835 210 A HN 0.360 nan 8.150 nan 0.000 0.443 211 A N -0.464 122.344 122.820 -0.020 0.000 1.915 211 A HA -0.155 4.167 4.320 0.003 0.000 0.220 211 A C 2.276 179.814 177.584 -0.076 0.000 1.198 211 A CA 2.409 54.419 52.037 -0.045 0.000 0.647 211 A CB -1.228 17.733 19.000 -0.065 0.000 0.825 211 A HN 0.468 nan 8.150 nan 0.000 0.456 212 V N -1.923 117.920 119.914 -0.118 0.000 2.229 212 V HA -0.264 3.858 4.120 0.003 0.000 0.243 212 V C 2.323 178.238 176.094 -0.298 0.000 1.042 212 V CA 2.065 64.217 62.300 -0.247 0.000 1.000 212 V CB -1.180 30.438 31.823 -0.341 0.000 0.637 212 V HN 0.640 nan 8.190 nan 0.000 0.446 213 Y N 0.577 120.828 120.300 -0.080 0.000 2.483 213 Y HA -0.197 4.355 4.550 0.003 0.000 0.291 213 Y C 2.339 178.215 175.900 -0.041 0.000 1.143 213 Y CA 1.765 59.825 58.100 -0.067 0.000 1.289 213 Y CB -0.373 38.050 38.460 -0.061 0.000 0.983 213 Y HN 0.241 nan 8.280 nan 0.000 0.556 214 K N 0.510 120.938 120.400 0.047 0.000 2.044 214 K HA 0.013 4.335 4.320 0.003 0.000 0.204 214 K C 2.198 178.815 176.600 0.029 0.000 1.045 214 K CA 1.283 57.597 56.287 0.044 0.000 0.951 214 K CB -0.711 31.807 32.500 0.031 0.000 0.738 214 K HN 0.046 nan 8.250 nan 0.000 0.443 215 A N 1.469 124.277 122.820 -0.019 0.000 1.859 215 A HA -0.193 4.129 4.320 0.003 0.000 0.218 215 A C 2.265 179.850 177.584 0.002 0.000 1.209 215 A CA 2.283 54.310 52.037 -0.016 0.000 0.639 215 A CB -1.233 17.669 19.000 -0.163 0.000 0.835 215 A HN 0.355 nan 8.150 nan 0.000 0.450 216 L N 0.082 121.223 121.223 -0.137 0.000 2.151 216 L HA -0.290 4.052 4.340 0.003 0.000 0.215 216 L C 2.580 179.471 176.870 0.036 0.000 1.084 216 L CA 1.731 56.503 54.840 -0.113 0.000 0.764 216 L CB -0.687 41.256 42.059 -0.193 0.000 0.891 216 L HN 0.591 nan 8.230 nan 0.000 0.435 217 N N -0.207 118.533 118.700 0.066 0.000 2.171 217 N HA -0.177 4.565 4.740 0.003 0.000 0.184 217 N C 1.410 177.003 175.510 0.138 0.000 1.021 217 N CA 1.426 54.534 53.050 0.097 0.000 0.854 217 N CB -0.052 38.485 38.487 0.083 0.000 0.994 217 N HN 0.307 nan 8.380 nan 0.000 0.426 218 D N -0.018 120.474 120.400 0.153 0.000 2.178 218 D HA -0.131 4.511 4.640 0.003 0.000 0.201 218 D C 0.789 177.151 176.300 0.103 0.000 0.980 218 D CA 1.004 55.077 54.000 0.122 0.000 0.842 218 D CB -0.425 40.448 40.800 0.121 0.000 0.948 218 D HN 0.577 nan 8.370 nan 0.000 0.472 219 H N -0.729 118.363 119.070 0.037 0.000 2.538 219 H HA 0.015 4.573 4.556 0.003 0.000 0.286 219 H C 0.024 175.424 175.328 0.119 0.000 1.035 219 H CA -0.183 55.894 56.048 0.049 0.000 1.169 219 H CB -0.080 29.685 29.762 0.005 0.000 1.417 219 H HN 0.177 nan 8.280 nan 0.000 0.567 220 H N 0.102 119.231 119.070 0.097 0.000 2.594 220 H HA -0.164 4.394 4.556 0.003 0.000 0.316 220 H C -0.254 175.126 175.328 0.087 0.000 1.107 220 H CA 0.108 56.200 56.048 0.074 0.000 1.133 220 H CB -1.915 27.878 29.762 0.051 0.000 1.459 220 H HN 0.085 nan 8.280 nan 0.000 0.411 221 V N 0.020 119.958 119.914 0.040 0.000 3.566 221 V HA -0.104 4.018 4.120 0.003 0.000 0.301 221 V C 0.819 176.895 176.094 -0.029 0.000 1.105 221 V CA 0.733 63.032 62.300 -0.002 0.000 1.142 221 V CB 0.334 32.136 31.823 -0.035 0.000 1.107 221 V HN 0.460 nan 8.190 nan 0.000 0.481 222 Y N 1.343 121.569 120.300 -0.124 0.000 2.944 222 Y HA 0.426 4.978 4.550 0.003 0.000 0.335 222 Y C 0.768 176.627 175.900 -0.068 0.000 1.075 222 Y CA -0.439 57.590 58.100 -0.119 0.000 1.240 222 Y CB -0.026 38.373 38.460 -0.101 0.000 1.167 222 Y HN 0.532 nan 8.280 nan 0.000 0.555 223 L N 1.592 122.657 121.223 -0.264 0.000 2.010 223 L HA -0.328 4.014 4.340 0.003 0.000 0.219 223 L C 1.921 178.599 176.870 -0.319 0.000 1.077 223 L CA 2.037 56.757 54.840 -0.200 0.000 0.773 223 L CB -0.239 41.746 42.059 -0.124 0.000 0.892 223 L HN 0.477 nan 8.230 nan 0.000 0.436 224 E N -0.233 119.569 120.200 -0.663 0.000 2.233 224 E HA -0.181 4.171 4.350 0.003 0.000 0.199 224 E C 1.607 178.058 176.600 -0.249 0.000 1.004 224 E CA 1.258 57.325 56.400 -0.555 0.000 0.819 224 E CB -0.276 28.944 29.700 -0.800 0.000 0.738 224 E HN 0.501 nan 8.360 nan 0.000 0.478 225 G N -0.333 108.397 108.800 -0.118 0.000 3.959 225 G HA2 0.171 4.133 3.960 0.003 0.000 0.298 225 G HA3 0.171 4.133 3.960 0.003 0.000 0.298 225 G C -0.095 174.850 174.900 0.075 0.000 1.211 225 G CA -0.272 44.962 45.100 0.223 0.000 1.001 225 G HN 0.012 nan 8.290 nan 0.000 0.561 226 T N -0.037 114.504 114.554 -0.022 0.000 2.844 226 T HA 0.756 5.108 4.350 0.003 0.000 0.274 226 T C -0.749 173.905 174.700 -0.077 0.000 0.991 226 T CA -0.476 61.597 62.100 -0.045 0.000 0.983 226 T CB 1.769 70.615 68.868 -0.036 0.000 1.310 226 T HN -0.017 nan 8.240 nan 0.000 0.596 227 L N 1.672 122.840 121.223 -0.091 0.000 2.973 227 L HA 0.287 4.629 4.340 0.003 0.000 0.254 227 L C -1.592 175.199 176.870 -0.132 0.000 0.947 227 L CA -0.654 54.101 54.840 -0.142 0.000 1.064 227 L CB 1.471 43.406 42.059 -0.206 0.000 1.534 227 L HN 0.425 nan 8.230 nan 0.000 0.504 228 L N 3.985 125.121 121.223 -0.145 0.000 2.349 228 L HA 0.301 4.643 4.340 0.003 0.000 0.275 228 L C 0.498 177.240 176.870 -0.214 0.000 1.115 228 L CA 0.499 55.255 54.840 -0.138 0.000 0.820 228 L CB 0.777 42.767 42.059 -0.114 0.000 1.135 228 L HN 0.581 nan 8.230 nan 0.000 0.445 229 K N 7.018 127.329 120.400 -0.150 0.000 3.174 229 K HA 0.374 4.696 4.320 0.003 0.000 0.207 229 K C -2.388 174.153 176.600 -0.099 0.000 1.190 229 K CA -1.594 54.613 56.287 -0.134 0.000 1.054 229 K CB 0.189 32.658 32.500 -0.051 0.000 1.154 229 K HN 0.470 nan 8.250 nan 0.000 0.495 230 P HA -0.122 nan 4.420 nan 0.000 0.275 230 P C -1.151 176.181 177.300 0.053 0.000 1.262 230 P CA 0.150 63.195 63.100 -0.092 0.000 0.834 230 P CB 0.277 31.863 31.700 -0.189 0.000 1.098 231 N N -1.462 117.299 118.700 0.102 0.000 2.417 231 N HA 0.421 5.163 4.740 0.003 0.000 0.274 231 N C 0.011 175.651 175.510 0.217 0.000 0.987 231 N CA -0.786 52.355 53.050 0.152 0.000 0.912 231 N CB 0.572 39.104 38.487 0.076 0.000 1.177 231 N HN 0.254 nan 8.380 nan 0.000 0.490 232 M N 1.948 121.710 119.600 0.270 0.000 2.261 232 M HA -0.045 4.437 4.480 0.003 0.000 0.350 232 M C -0.059 176.280 176.300 0.065 0.000 1.343 232 M CA 0.074 55.462 55.300 0.148 0.000 1.003 232 M CB 0.564 33.142 32.600 -0.037 0.000 1.848 232 M HN 0.491 nan 8.290 nan 0.000 0.456 233 V N 5.645 125.589 119.914 0.051 0.000 2.479 233 V HA 0.271 4.393 4.120 0.003 0.000 0.281 233 V C 0.282 176.341 176.094 -0.058 0.000 1.031 233 V CA 0.680 62.981 62.300 0.002 0.000 1.038 233 V CB 0.717 32.547 31.823 0.011 0.000 0.981 233 V HN 0.977 nan 8.190 nan 0.000 0.478 234 T N 4.376 118.885 114.554 -0.075 0.000 2.868 234 T HA 0.767 5.119 4.350 0.003 0.000 0.306 234 T C 0.044 174.666 174.700 -0.131 0.000 1.224 234 T CA -0.113 61.913 62.100 -0.124 0.000 1.012 234 T CB 1.551 70.382 68.868 -0.061 0.000 1.221 234 T HN 1.381 nan 8.240 nan 0.000 0.499 239 C N 1.057 120.405 119.300 0.081 0.000 2.820 239 C HA 0.448 4.910 4.460 0.003 0.000 0.359 239 C C 2.471 177.510 174.990 0.081 0.000 1.357 239 C CA 1.351 60.431 59.018 0.103 0.000 2.197 239 C CB 0.558 28.413 27.740 0.191 0.000 2.569 239 C HN 0.915 nan 8.230 nan 0.000 0.753 240 T N 0.030 114.623 114.554 0.065 0.000 2.990 240 T HA 0.105 4.457 4.350 0.003 0.000 0.237 240 T C 0.727 175.418 174.700 -0.014 0.000 1.009 240 T CA 0.193 62.305 62.100 0.021 0.000 1.195 240 T CB -0.551 68.320 68.868 0.005 0.000 0.885 240 T HN 0.822 nan 8.240 nan 0.000 0.424 241 K N 2.457 122.825 120.400 -0.054 0.000 2.569 241 K HA -0.018 4.304 4.320 0.003 0.000 0.280 241 K C -0.058 176.307 176.600 -0.393 0.000 0.984 241 K CA 0.269 56.406 56.287 -0.250 0.000 1.064 241 K CB 0.297 32.586 32.500 -0.353 0.000 0.866 241 K HN 0.312 nan 8.250 nan 0.000 0.492 242 K N 3.568 123.734 120.400 -0.390 0.000 2.205 242 K HA 0.148 4.470 4.320 0.003 0.000 0.279 242 K C -1.418 174.917 176.600 -0.442 0.000 1.027 242 K CA -0.439 55.690 56.287 -0.263 0.000 0.932 242 K CB 0.511 32.930 32.500 -0.135 0.000 1.032 242 K HN 0.383 nan 8.250 nan 0.000 0.466 243 Y N 1.437 121.736 120.300 -0.001 0.000 2.338 243 Y HA 0.158 4.709 4.550 0.002 0.000 0.333 243 Y C 0.600 176.496 175.900 -0.007 0.000 0.968 243 Y CA -0.809 57.292 58.100 0.000 0.000 1.123 243 Y CB 1.969 40.432 38.460 0.006 0.000 1.165 243 Y HN 0.546 nan 8.280 nan 0.000 0.452 244 T N 3.573 118.197 114.554 0.117 0.000 2.900 244 T HA 0.099 4.451 4.350 0.003 0.000 0.307 244 T C -1.787 172.950 174.700 0.062 0.000 1.065 244 T CA -1.432 60.707 62.100 0.064 0.000 1.105 244 T CB 0.700 69.592 68.868 0.041 0.000 0.979 244 T HN 0.420 nan 8.240 nan 0.000 0.544 245 P HA 0.042 nan 4.420 nan 0.000 0.236 245 P C 0.730 178.038 177.300 0.014 0.000 1.172 245 P CA 0.524 63.629 63.100 0.009 0.000 0.759 245 P CB 0.229 31.925 31.700 -0.005 0.000 0.843 246 E N -0.711 119.506 120.200 0.029 0.000 2.060 246 E HA -0.096 4.256 4.350 0.003 0.000 0.189 246 E C 2.038 178.660 176.600 0.037 0.000 0.974 246 E CA 1.152 57.569 56.400 0.029 0.000 0.808 246 E CB -0.504 29.215 29.700 0.031 0.000 0.768 246 E HN 0.318 nan 8.360 nan 0.000 0.453 247 Q N -0.079 119.758 119.800 0.062 0.000 2.016 247 Q HA -0.092 4.250 4.340 0.003 0.000 0.200 247 Q C 2.246 178.273 176.000 0.044 0.000 0.978 247 Q CA 1.561 57.413 55.803 0.082 0.000 0.833 247 Q CB -0.159 28.681 28.738 0.170 0.000 0.895 247 Q HN 0.128 nan 8.270 nan 0.000 0.427 248 V N 1.542 121.474 119.914 0.031 0.000 2.324 248 V HA -0.349 3.773 4.120 0.003 0.000 0.250 248 V C 2.322 178.401 176.094 -0.026 0.000 1.060 248 V CA 1.947 64.234 62.300 -0.023 0.000 1.042 248 V CB -1.242 30.563 31.823 -0.031 0.000 0.650 248 V HN 0.425 nan 8.190 nan 0.000 0.450 249 A N -0.405 122.405 122.820 -0.018 0.000 1.845 249 A HA -0.286 4.036 4.320 0.003 0.000 0.215 249 A C 2.184 179.778 177.584 0.018 0.000 1.195 249 A CA 2.576 54.602 52.037 -0.018 0.000 0.616 249 A CB -0.628 18.366 19.000 -0.010 0.000 0.832 249 A HN 0.455 nan 8.150 nan 0.000 0.443 250 M N 0.222 119.838 119.600 0.025 0.000 2.180 250 M HA -0.144 4.338 4.480 0.003 0.000 0.260 250 M C 2.237 178.570 176.300 0.054 0.000 1.071 250 M CA 2.197 57.519 55.300 0.036 0.000 1.096 250 M CB -1.067 31.555 32.600 0.036 0.000 1.276 250 M HN 0.461 nan 8.290 nan 0.000 0.426 251 A N -1.055 121.792 122.820 0.045 0.000 1.906 251 A HA -0.326 3.996 4.320 0.003 0.000 0.222 251 A C 2.257 179.886 177.584 0.075 0.000 1.282 251 A CA 3.234 55.299 52.037 0.047 0.000 0.675 251 A CB -1.809 17.190 19.000 -0.001 0.000 0.838 251 A HN 0.681 nan 8.150 nan 0.000 0.469 252 T N -0.520 114.076 114.554 0.070 0.000 2.684 252 T HA -0.122 4.230 4.350 0.003 0.000 0.267 252 T C 1.892 176.707 174.700 0.193 0.000 1.036 252 T CA 1.878 64.053 62.100 0.125 0.000 1.148 252 T CB -0.562 68.371 68.868 0.109 0.000 0.863 252 T HN 0.258 nan 8.240 nan 0.000 0.436 253 V N 1.694 121.719 119.914 0.185 0.000 2.453 253 V HA -0.141 3.981 4.120 0.003 0.000 0.247 253 V C 2.737 179.003 176.094 0.286 0.000 1.048 253 V CA 1.818 64.265 62.300 0.245 0.000 1.049 253 V CB -1.516 30.402 31.823 0.159 0.000 0.672 253 V HN 0.526 nan 8.190 nan 0.000 0.457 254 T N 1.178 115.862 114.554 0.217 0.000 2.665 254 T HA -0.229 4.123 4.350 0.003 0.000 0.268 254 T C 2.124 177.077 174.700 0.422 0.000 1.035 254 T CA 1.896 64.208 62.100 0.352 0.000 1.151 254 T CB -0.520 68.474 68.868 0.210 0.000 0.862 254 T HN 0.585 nan 8.240 nan 0.000 0.438 255 A N 1.331 124.296 122.820 0.242 0.000 1.898 255 A HA 0.059 4.382 4.320 0.003 0.000 0.216 255 A C 2.377 180.055 177.584 0.157 0.000 1.181 255 A CA 1.120 53.251 52.037 0.157 0.000 0.620 255 A CB -0.805 18.261 19.000 0.110 0.000 0.819 255 A HN 0.477 nan 8.150 nan 0.000 0.442 256 L N -0.221 121.132 121.223 0.216 0.000 2.056 256 L HA -0.173 4.170 4.340 0.003 0.000 0.207 256 L C 2.638 179.741 176.870 0.387 0.000 1.078 256 L CA 1.547 56.494 54.840 0.178 0.000 0.749 256 L CB -1.034 41.072 42.059 0.079 0.000 0.901 256 L HN 0.748 nan 8.230 nan 0.000 0.433 257 H N 0.519 119.810 119.070 0.369 0.000 2.563 257 H HA -0.012 4.546 4.556 0.003 0.000 0.272 257 H C 1.723 177.131 175.328 0.133 0.000 1.005 257 H CA 0.582 56.794 56.048 0.274 0.000 1.171 257 H CB -0.058 29.762 29.762 0.095 0.000 1.351 257 H HN 0.349 nan 8.280 nan 0.000 0.602 258 R N 0.264 120.640 120.500 -0.206 0.000 2.237 258 R HA 0.041 4.383 4.340 0.003 0.000 0.195 258 R C 1.739 177.989 176.300 -0.085 0.000 0.956 258 R CA 1.123 57.074 56.100 -0.249 0.000 1.029 258 R CB 0.445 30.638 30.300 -0.178 0.000 0.972 258 R HN 0.551 nan 8.270 nan 0.000 0.493 259 T N -2.152 112.386 114.554 -0.027 0.000 3.286 259 T HA 0.106 4.458 4.350 0.003 0.000 0.237 259 T C 0.885 175.516 174.700 -0.116 0.000 0.969 259 T CA -0.199 61.882 62.100 -0.032 0.000 1.298 259 T CB -0.508 68.358 68.868 -0.005 0.000 1.053 259 T HN -0.169 nan 8.240 nan 0.000 0.402 260 V N 5.263 125.043 119.914 -0.224 0.000 2.442 260 V HA 0.185 4.308 4.120 0.003 0.000 0.272 260 V C -2.201 173.780 176.094 -0.189 0.000 0.989 260 V CA -1.188 60.754 62.300 -0.596 0.000 1.123 260 V CB -0.807 30.584 31.823 -0.720 0.000 1.008 260 V HN 0.421 nan 8.190 nan 0.000 0.469 261 P HA -0.098 nan 4.420 nan 0.000 0.269 261 P C 0.784 178.181 177.300 0.161 0.000 1.185 261 P CA 0.697 63.769 63.100 -0.046 0.000 0.769 261 P CB 0.590 32.237 31.700 -0.087 0.000 0.809 262 A N 2.736 125.604 122.820 0.080 0.000 2.119 262 A HA -0.015 4.307 4.320 0.003 0.000 0.217 262 A C 1.993 179.625 177.584 0.080 0.000 1.153 262 A CA 1.616 53.666 52.037 0.022 0.000 0.692 262 A CB -1.189 17.748 19.000 -0.104 0.000 0.799 262 A HN 0.562 nan 8.150 nan 0.000 0.458 263 A N -0.412 122.431 122.820 0.039 0.000 2.067 263 A HA 0.296 4.618 4.320 0.003 0.000 0.217 263 A C 0.977 178.557 177.584 -0.007 0.000 1.156 263 A CA 0.420 52.448 52.037 -0.014 0.000 0.683 263 A CB -0.512 18.441 19.000 -0.078 0.000 0.808 263 A HN 0.266 nan 8.150 nan 0.000 0.455 264 V N 2.161 122.095 119.914 0.034 0.000 2.540 264 V HA 0.037 4.159 4.120 0.003 0.000 0.297 264 V C -0.939 175.180 176.094 0.042 0.000 1.024 264 V CA -0.309 61.977 62.300 -0.024 0.000 1.105 264 V CB 0.803 32.529 31.823 -0.161 0.000 0.938 264 V HN 0.406 nan 8.190 nan 0.000 0.482 265 P HA 0.147 nan 4.420 nan 0.000 0.236 265 P C 0.521 177.829 177.300 0.014 0.000 1.177 265 P CA 0.799 63.911 63.100 0.021 0.000 0.773 265 P CB 0.668 32.360 31.700 -0.013 0.000 0.878 266 G N -0.167 108.592 108.800 -0.069 0.000 2.702 266 G HA2 0.523 4.485 3.960 0.003 0.000 0.296 266 G HA3 0.523 4.485 3.960 0.003 0.000 0.296 266 G C -1.632 173.112 174.900 -0.259 0.000 1.463 266 G CA -0.491 44.541 45.100 -0.114 0.000 0.890 266 G HN -0.032 nan 8.290 nan 0.000 0.534 267 I N 1.365 121.743 120.570 -0.320 0.000 2.750 267 I HA 0.193 4.366 4.170 0.003 0.000 0.279 267 I C -0.221 175.595 176.117 -0.502 0.000 1.206 267 I CA -0.522 60.464 61.300 -0.523 0.000 1.101 267 I CB 1.265 38.784 38.000 -0.801 0.000 1.431 267 I HN 0.336 nan 8.210 nan 0.000 0.551 268 C N 4.916 124.008 119.300 -0.348 0.000 2.459 268 C HA 0.273 4.735 4.460 0.003 0.000 0.358 268 C C 0.892 175.773 174.990 -0.181 0.000 1.162 268 C CA -0.713 58.163 59.018 -0.237 0.000 1.559 268 C CB -2.043 25.526 27.740 -0.285 0.000 2.132 268 C HN 0.407 nan 8.230 nan 0.000 0.536 269 F N 2.576 122.518 119.950 -0.014 0.000 2.646 269 F HA 0.230 4.759 4.527 0.003 0.000 0.313 269 F C 0.703 176.600 175.800 0.163 0.000 1.256 269 F CA -0.167 57.882 58.000 0.080 0.000 1.354 269 F CB 0.170 39.270 39.000 0.167 0.000 1.159 269 F HN 0.426 nan 8.300 nan 0.000 0.589 270 L N -1.311 120.171 121.223 0.432 0.000 2.362 270 L HA 0.547 4.889 4.340 0.003 0.000 0.275 270 L C 0.519 177.595 176.870 0.343 0.000 0.998 270 L CA -0.478 54.578 54.840 0.360 0.000 0.820 270 L CB 1.371 43.550 42.059 0.200 0.000 1.270 270 L HN 0.554 nan 8.230 nan 0.000 0.415 271 S N 1.886 117.749 115.700 0.272 0.000 2.371 271 S HA 0.139 4.611 4.470 0.003 0.000 0.224 271 S C 1.272 175.851 174.600 -0.034 0.000 1.029 271 S CA 0.354 58.489 58.200 -0.108 0.000 0.978 271 S CB -1.318 61.562 63.200 -0.533 0.000 0.833 271 S HN 1.958 nan 8.310 nan 0.000 0.466 272 G N 1.426 110.242 108.800 0.026 0.000 2.193 272 G HA2 0.213 4.175 3.960 0.003 0.000 0.232 272 G HA3 0.213 4.175 3.960 0.003 0.000 0.232 272 G C 1.017 175.912 174.900 -0.009 0.000 0.628 272 G CA 0.281 45.395 45.100 0.024 0.000 1.056 272 G HN 1.817 nan 8.290 nan 0.000 0.328 273 G N 0.752 109.539 108.800 -0.021 0.000 2.184 273 G HA2 -0.277 3.685 3.960 0.003 0.000 0.264 273 G HA3 -0.277 3.685 3.960 0.003 0.000 0.264 273 G C 0.584 175.453 174.900 -0.050 0.000 0.975 273 G CA 1.047 46.131 45.100 -0.028 0.000 0.642 273 G HN 1.066 nan 8.290 nan 0.000 0.536 274 M N 1.493 121.039 119.600 -0.089 0.000 2.288 274 M HA 0.481 4.963 4.480 0.003 0.000 0.334 274 M C 1.345 177.569 176.300 -0.126 0.000 1.150 274 M CA 0.018 55.251 55.300 -0.112 0.000 1.118 274 M CB 1.406 33.911 32.600 -0.159 0.000 1.501 274 M HN 0.469 nan 8.290 nan 0.000 0.462 275 S N 0.992 116.629 115.700 -0.106 0.000 2.589 275 S HA 0.050 4.522 4.470 0.003 0.000 0.265 275 S C 0.714 175.232 174.600 -0.136 0.000 1.342 275 S CA -0.288 57.856 58.200 -0.093 0.000 1.005 275 S CB 0.504 63.663 63.200 -0.069 0.000 0.909 275 S HN 0.780 nan 8.310 nan 0.000 0.555 276 E N 0.339 120.476 120.200 -0.104 0.000 2.209 276 E HA -0.207 4.145 4.350 0.003 0.000 0.196 276 E C 1.738 178.242 176.600 -0.160 0.000 0.993 276 E CA 1.498 57.824 56.400 -0.122 0.000 0.819 276 E CB -0.116 29.554 29.700 -0.050 0.000 0.745 276 E HN 0.809 nan 8.360 nan 0.000 0.477 277 E N 1.315 121.442 120.200 -0.121 0.000 2.021 277 E HA -0.145 4.207 4.350 0.003 0.000 0.189 277 E C 1.289 177.791 176.600 -0.162 0.000 0.980 277 E CA 1.549 57.876 56.400 -0.122 0.000 0.803 277 E CB -0.055 29.606 29.700 -0.065 0.000 0.766 277 E HN 0.142 nan 8.360 nan 0.000 0.449 278 D N 0.040 120.353 120.400 -0.145 0.000 2.158 278 D HA -0.188 4.455 4.640 0.003 0.000 0.197 278 D C 1.687 177.876 176.300 -0.185 0.000 0.995 278 D CA 1.657 55.572 54.000 -0.141 0.000 0.846 278 D CB -0.167 40.563 40.800 -0.117 0.000 0.941 278 D HN 0.337 nan 8.370 nan 0.000 0.456 279 A N -0.083 122.580 122.820 -0.263 0.000 2.015 279 A HA -0.115 4.207 4.320 0.003 0.000 0.219 279 A C 2.206 179.648 177.584 -0.238 0.000 1.163 279 A CA 1.554 53.358 52.037 -0.387 0.000 0.646 279 A CB -0.535 17.986 19.000 -0.799 0.000 0.806 279 A HN 0.201 nan 8.150 nan 0.000 0.448 280 T N 0.158 114.548 114.554 -0.274 0.000 2.939 280 T HA 0.079 4.431 4.350 0.003 0.000 0.254 280 T C 1.835 176.362 174.700 -0.289 0.000 1.041 280 T CA 1.000 62.874 62.100 -0.377 0.000 1.142 280 T CB -0.311 68.109 68.868 -0.747 0.000 0.874 280 T HN 0.333 nan 8.240 nan 0.000 0.452 281 L N 1.415 122.529 121.223 -0.182 0.000 1.970 281 L HA -0.159 4.183 4.340 0.003 0.000 0.212 281 L C 2.535 179.376 176.870 -0.049 0.000 1.071 281 L CA 1.346 56.165 54.840 -0.035 0.000 0.751 281 L CB -0.836 41.206 42.059 -0.030 0.000 0.889 281 L HN 0.187 nan 8.230 nan 0.000 0.432 282 N N 0.162 118.805 118.700 -0.094 0.000 2.104 282 N HA -0.190 4.552 4.740 0.003 0.000 0.190 282 N C 1.641 177.058 175.510 -0.156 0.000 1.024 282 N CA 1.088 54.066 53.050 -0.120 0.000 0.853 282 N CB -0.520 37.877 38.487 -0.149 0.000 1.008 282 N HN 0.165 nan 8.380 nan 0.000 0.424 283 L N 1.175 122.320 121.223 -0.131 0.000 2.017 283 L HA -0.070 4.272 4.340 0.003 0.000 0.208 283 L C 1.749 178.591 176.870 -0.047 0.000 1.073 283 L CA 1.701 56.477 54.840 -0.107 0.000 0.745 283 L CB -1.414 40.658 42.059 0.022 0.000 0.894 283 L HN 0.116 nan 8.230 nan 0.000 0.432 284 N N 0.158 118.842 118.700 -0.027 0.000 2.013 284 N HA -0.210 4.532 4.740 0.003 0.000 0.195 284 N C 1.908 177.434 175.510 0.027 0.000 1.051 284 N CA 2.263 55.332 53.050 0.031 0.000 0.851 284 N CB -0.542 38.003 38.487 0.097 0.000 1.044 284 N HN 0.478 nan 8.380 nan 0.000 0.422 285 A N 0.438 123.265 122.820 0.012 0.000 1.971 285 A HA -0.201 4.121 4.320 0.003 0.000 0.222 285 A C 2.373 179.957 177.584 0.001 0.000 1.182 285 A CA 1.693 53.734 52.037 0.008 0.000 0.649 285 A CB -1.087 17.909 19.000 -0.005 0.000 0.818 285 A HN 0.510 nan 8.150 nan 0.000 0.458 286 I N -0.592 119.962 120.570 -0.028 0.000 2.315 286 I HA -0.226 3.946 4.170 0.003 0.000 0.248 286 I C 1.501 177.657 176.117 0.066 0.000 1.117 286 I CA 1.405 62.702 61.300 -0.005 0.000 1.404 286 I CB -0.337 37.599 38.000 -0.107 0.000 1.071 286 I HN 0.312 nan 8.210 nan 0.000 0.419 287 N N 0.143 118.884 118.700 0.068 0.000 2.461 287 N HA 0.076 4.818 4.740 0.003 0.000 0.188 287 N C 1.124 176.668 175.510 0.057 0.000 1.134 287 N CA 0.567 53.669 53.050 0.087 0.000 0.878 287 N CB 0.228 38.771 38.487 0.093 0.000 0.972 287 N HN 0.298 nan 8.380 nan 0.000 0.456 288 L N -0.811 120.438 121.223 0.043 0.000 2.766 288 L HA 0.290 4.632 4.340 0.003 0.000 0.242 288 L C 0.065 176.947 176.870 0.020 0.000 1.136 288 L CA -0.404 54.454 54.840 0.030 0.000 0.933 288 L CB 0.419 42.497 42.059 0.031 0.000 1.241 288 L HN 0.127 nan 8.230 nan 0.000 0.522 289 C N 2.880 122.193 119.300 0.022 0.000 2.653 289 C HA 0.196 4.658 4.460 0.003 0.000 0.421 289 C C -1.234 173.751 174.990 -0.008 0.000 1.334 289 C CA -1.072 57.952 59.018 0.010 0.000 1.885 289 C CB 0.287 28.039 27.740 0.019 0.000 2.645 289 C HN 0.156 nan 8.230 nan 0.000 0.601 290 P HA 0.174 nan 4.420 nan 0.000 0.220 290 P C -0.365 176.894 177.300 -0.067 0.000 1.778 290 P CA 0.359 63.439 63.100 -0.034 0.000 0.912 290 P CB -0.221 31.466 31.700 -0.022 0.000 1.861 291 L N 0.831 121.996 121.223 -0.097 0.000 2.211 291 L HA 0.646 4.988 4.340 0.003 0.000 0.259 291 L C -2.278 174.481 176.870 -0.186 0.000 1.031 291 L CA -2.428 52.298 54.840 -0.190 0.000 0.877 291 L CB 1.393 43.270 42.059 -0.303 0.000 1.457 291 L HN -0.117 nan 8.230 nan 0.000 0.466 292 P HA 0.391 nan 4.420 nan 0.000 0.281 292 P C -1.383 175.733 177.300 -0.306 0.000 1.249 292 P CA -0.326 62.642 63.100 -0.220 0.000 0.810 292 P CB 0.631 32.245 31.700 -0.145 0.000 1.008 293 K N 1.749 121.896 120.400 -0.421 0.000 2.956 293 K HA 0.131 4.453 4.320 0.003 0.000 0.239 293 K C -2.175 174.013 176.600 -0.686 0.000 1.253 293 K CA -0.638 55.255 56.287 -0.656 0.000 0.963 293 K CB 1.195 33.635 32.500 -0.100 0.000 1.297 293 K HN 0.326 nan 8.250 nan 0.000 0.566 294 P HA -0.118 nan 4.420 nan 0.000 0.239 294 P C -0.762 176.284 177.300 -0.424 0.000 1.184 294 P CA 0.531 63.238 63.100 -0.655 0.000 0.760 294 P CB 0.001 31.298 31.700 -0.672 0.000 0.884 295 W N -0.571 120.710 121.300 -0.031 0.000 3.022 295 W HA 0.414 5.076 4.660 0.004 0.000 0.335 295 W C -0.476 176.029 176.519 -0.024 0.000 1.133 295 W CA -1.536 55.784 57.345 -0.042 0.000 1.219 295 W CB 0.688 30.103 29.460 -0.075 0.000 1.409 295 W HN -0.409 nan 8.180 nan 0.000 0.507 296 K N 3.456 124.018 120.400 0.271 0.000 2.440 296 K HA 0.010 4.332 4.320 0.003 0.000 0.275 296 K C -0.262 176.433 176.600 0.159 0.000 1.082 296 K CA 0.390 56.779 56.287 0.169 0.000 1.135 296 K CB 0.438 32.986 32.500 0.080 0.000 0.864 296 K HN 0.468 nan 8.250 nan 0.000 0.479 297 L N 2.675 124.030 121.223 0.219 0.000 2.270 297 L HA 0.115 4.457 4.340 0.003 0.000 0.286 297 L C 0.962 177.995 176.870 0.272 0.000 1.059 297 L CA -0.172 54.829 54.840 0.268 0.000 0.839 297 L CB 1.096 43.419 42.059 0.441 0.000 1.221 297 L HN 0.606 nan 8.230 nan 0.000 0.431 298 S N 2.686 118.495 115.700 0.181 0.000 2.816 298 S HA 0.757 5.229 4.470 0.003 0.000 0.253 298 S C -0.771 173.999 174.600 0.283 0.000 1.055 298 S CA -0.407 57.913 58.200 0.200 0.000 1.032 298 S CB 0.960 64.141 63.200 -0.032 0.000 1.270 298 S HN 0.326 nan 8.310 nan 0.000 0.587 299 F N -0.581 119.255 119.950 -0.191 0.000 2.643 299 F HA 0.818 5.347 4.527 0.003 0.000 0.314 299 F C -0.390 175.168 175.800 -0.403 0.000 1.096 299 F CA -0.975 56.727 58.000 -0.496 0.000 0.953 299 F CB 1.589 39.812 39.000 -1.296 0.000 1.345 299 F HN 0.301 nan 8.300 nan 0.000 0.468 300 S N 1.348 116.851 115.700 -0.328 0.000 2.606 300 S HA 0.404 4.876 4.470 0.003 0.000 0.156 300 S C -1.545 173.157 174.600 0.171 0.000 1.308 300 S CA -0.334 57.782 58.200 -0.140 0.000 1.228 300 S CB -0.592 62.561 63.200 -0.079 0.000 1.568 300 S HN 0.613 nan 8.310 nan 0.000 0.397 301 Y N 0.075 120.526 120.300 0.252 0.000 2.307 301 Y HA 0.565 5.117 4.550 0.004 0.000 0.324 301 Y C 1.529 177.545 175.900 0.193 0.000 1.238 301 Y CA -0.571 57.667 58.100 0.229 0.000 1.280 301 Y CB 1.265 39.882 38.460 0.262 0.000 1.248 301 Y HN 0.467 nan 8.280 nan 0.000 0.508 302 G N 1.197 110.190 108.800 0.322 0.000 2.478 302 G HA2 0.027 3.989 3.960 0.003 0.000 0.211 302 G HA3 0.027 3.989 3.960 0.003 0.000 0.211 302 G C 1.047 176.057 174.900 0.183 0.000 1.726 302 G CA -0.265 44.967 45.100 0.220 0.000 0.725 302 G HN 0.451 nan 8.290 nan 0.000 0.654 303 R N 1.447 122.016 120.500 0.115 0.000 2.112 303 R HA -0.038 4.304 4.340 0.003 0.000 0.242 303 R C 2.680 179.019 176.300 0.065 0.000 1.137 303 R CA 1.798 57.939 56.100 0.068 0.000 0.944 303 R CB -1.201 29.113 30.300 0.022 0.000 0.857 303 R HN 0.362 nan 8.270 nan 0.000 0.435 304 A N -0.271 122.562 122.820 0.023 0.000 2.186 304 A HA -0.070 4.252 4.320 0.003 0.000 0.219 304 A C 1.889 179.535 177.584 0.102 0.000 1.159 304 A CA 1.154 53.164 52.037 -0.046 0.000 0.680 304 A CB -0.311 18.454 19.000 -0.390 0.000 0.787 304 A HN 0.279 nan 8.150 nan 0.000 0.467 305 L N -2.536 118.821 121.223 0.224 0.000 2.749 305 L HA 0.071 4.413 4.340 0.003 0.000 0.242 305 L C 2.289 179.367 176.870 0.347 0.000 1.103 305 L CA 0.334 55.353 54.840 0.299 0.000 0.906 305 L CB 0.124 42.436 42.059 0.423 0.000 1.228 305 L HN 0.441 nan 8.230 nan 0.000 0.517 306 Q N -0.645 119.313 119.800 0.265 0.000 2.481 306 Q HA 0.159 4.501 4.340 0.003 0.000 0.219 306 Q C 2.264 178.378 176.000 0.190 0.000 0.920 306 Q CA 0.701 56.669 55.803 0.275 0.000 0.915 306 Q CB 0.101 28.995 28.738 0.260 0.000 1.057 306 Q HN 0.341 nan 8.270 nan 0.000 0.581 307 A N 2.165 125.049 122.820 0.107 0.000 1.886 307 A HA -0.398 3.924 4.320 0.003 0.000 0.240 307 A C 2.301 179.926 177.584 0.067 0.000 1.875 307 A CA 3.267 55.337 52.037 0.055 0.000 0.760 307 A CB -1.532 17.489 19.000 0.035 0.000 0.849 307 A HN 0.533 nan 8.150 nan 0.000 0.505 308 S N -0.330 115.426 115.700 0.094 0.000 2.356 308 S HA 0.115 4.587 4.470 0.003 0.000 0.223 308 S C 2.075 176.760 174.600 0.142 0.000 1.032 308 S CA 1.632 59.892 58.200 0.100 0.000 1.005 308 S CB -0.898 62.358 63.200 0.094 0.000 0.867 308 S HN 1.440 nan 8.310 nan 0.000 0.449 309 A N 0.633 123.579 122.820 0.209 0.000 2.172 309 A HA 0.255 4.578 4.320 0.003 0.000 0.216 309 A C 2.065 179.848 177.584 0.330 0.000 1.154 309 A CA 0.972 53.177 52.037 0.280 0.000 0.701 309 A CB -0.540 18.665 19.000 0.341 0.000 0.789 309 A HN 0.493 nan 8.150 nan 0.000 0.465 310 L N -1.645 119.671 121.223 0.154 0.000 2.354 310 L HA 0.329 4.671 4.340 0.003 0.000 0.212 310 L C 2.405 179.272 176.870 -0.005 0.000 1.091 310 L CA 1.452 56.203 54.840 -0.149 0.000 0.828 310 L CB -0.415 41.424 42.059 -0.367 0.000 0.973 310 L HN 0.274 nan 8.230 nan 0.000 0.461 311 A N -0.993 121.856 122.820 0.048 0.000 2.030 311 A HA 0.228 4.550 4.320 0.003 0.000 0.215 311 A C 2.311 179.946 177.584 0.085 0.000 1.164 311 A CA 0.937 53.000 52.037 0.044 0.000 0.697 311 A CB -0.570 18.449 19.000 0.032 0.000 0.827 311 A HN 0.372 nan 8.150 nan 0.000 0.457 312 A N -1.595 121.306 122.820 0.136 0.000 2.014 312 A HA -0.061 4.262 4.320 0.003 0.000 0.218 312 A C 1.866 179.584 177.584 0.224 0.000 1.163 312 A CA 1.376 53.506 52.037 0.155 0.000 0.652 312 A CB -0.586 18.512 19.000 0.164 0.000 0.808 312 A HN 0.799 nan 8.150 nan 0.000 0.449 313 W N 0.013 121.340 121.300 0.045 0.000 2.488 313 W HA 0.235 4.896 4.660 0.003 0.000 0.304 313 W C 1.686 178.207 176.519 0.003 0.000 1.175 313 W CA 1.583 58.959 57.345 0.051 0.000 1.365 313 W CB -0.488 29.039 29.460 0.112 0.000 1.131 313 W HN 0.564 nan 8.180 nan 0.000 0.520 314 G N 0.211 109.038 108.800 0.046 0.000 2.244 314 G HA2 -0.123 3.839 3.960 0.003 0.000 0.274 314 G HA3 -0.123 3.839 3.960 0.003 0.000 0.274 314 G C 1.245 175.854 174.900 -0.484 0.000 1.002 314 G CA 1.483 46.481 45.100 -0.168 0.000 0.740 314 G HN 1.531 nan 8.290 nan 0.000 0.516 315 G N -0.745 107.356 108.800 -1.164 0.000 2.399 315 G HA2 -0.265 3.697 3.960 0.003 0.000 0.216 315 G HA3 -0.265 3.697 3.960 0.003 0.000 0.216 315 G C 0.525 174.697 174.900 -1.212 0.000 1.096 315 G CA 0.542 44.717 45.100 -1.543 0.000 0.650 315 G HN 1.218 nan 8.290 nan 0.000 0.512 316 K N 2.060 122.059 120.400 -0.669 0.000 2.036 316 K HA 0.351 4.673 4.320 0.003 0.000 0.246 316 K C 1.461 177.931 176.600 -0.218 0.000 1.148 316 K CA 0.283 56.373 56.287 -0.328 0.000 1.200 316 K CB 0.284 32.686 32.500 -0.163 0.000 0.964 316 K HN 0.679 nan 8.250 nan 0.000 0.364 317 A N 2.385 125.147 122.820 -0.097 0.000 2.292 317 A HA -0.101 4.221 4.320 0.003 0.000 0.205 317 A C 1.719 179.415 177.584 0.187 0.000 1.243 317 A CA 1.420 53.605 52.037 0.247 0.000 0.783 317 A CB -0.330 18.811 19.000 0.235 0.000 0.760 317 A HN 0.741 nan 8.150 nan 0.000 0.498 318 A N -0.614 122.267 122.820 0.102 0.000 2.252 318 A HA 0.139 4.461 4.320 0.003 0.000 0.213 318 A C 0.956 178.607 177.584 0.111 0.000 1.188 318 A CA 0.041 52.130 52.037 0.086 0.000 0.863 318 A CB 0.041 19.064 19.000 0.039 0.000 0.893 318 A HN 0.404 nan 8.150 nan 0.000 0.495 319 N N 0.319 119.119 118.700 0.166 0.000 2.451 319 N HA 0.069 4.811 4.740 0.003 0.000 0.264 319 N C 0.916 176.575 175.510 0.248 0.000 1.167 319 N CA 0.020 53.182 53.050 0.188 0.000 0.898 319 N CB 0.550 39.150 38.487 0.187 0.000 1.176 319 N HN 0.582 nan 8.380 nan 0.000 0.507 320 K N 1.242 121.767 120.400 0.208 0.000 2.044 320 K HA -0.157 4.165 4.320 0.003 0.000 0.210 320 K C 1.162 177.819 176.600 0.095 0.000 1.049 320 K CA 1.410 57.785 56.287 0.146 0.000 0.927 320 K CB 0.321 32.884 32.500 0.105 0.000 0.713 320 K HN 0.254 nan 8.250 nan 0.000 0.443 321 E N -0.130 120.126 120.200 0.093 0.000 2.008 321 E HA -0.157 4.195 4.350 0.003 0.000 0.191 321 E C 2.081 178.736 176.600 0.091 0.000 0.986 321 E CA 0.872 57.318 56.400 0.077 0.000 0.807 321 E CB -0.230 29.510 29.700 0.067 0.000 0.766 321 E HN 0.424 nan 8.360 nan 0.000 0.450 322 A N 0.960 123.841 122.820 0.101 0.000 1.971 322 A HA -0.277 4.045 4.320 0.003 0.000 0.222 322 A C 2.368 180.030 177.584 0.130 0.000 1.182 322 A CA 2.379 54.480 52.037 0.106 0.000 0.649 322 A CB -1.064 18.000 19.000 0.106 0.000 0.818 322 A HN 0.225 nan 8.150 nan 0.000 0.458 323 T N -0.497 114.152 114.554 0.158 0.000 2.812 323 T HA -0.101 4.252 4.350 0.003 0.000 0.264 323 T C 1.991 176.774 174.700 0.138 0.000 1.042 323 T CA 1.509 63.718 62.100 0.181 0.000 1.140 323 T CB -0.209 68.793 68.868 0.222 0.000 0.870 323 T HN 0.662 nan 8.240 nan 0.000 0.445 324 Q N 0.431 120.286 119.800 0.091 0.000 2.364 324 Q HA -0.067 4.275 4.340 0.003 0.000 0.207 324 Q C 2.230 178.326 176.000 0.160 0.000 0.970 324 Q CA 0.700 56.569 55.803 0.110 0.000 0.888 324 Q CB 0.045 28.822 28.738 0.066 0.000 0.951 324 Q HN 0.502 nan 8.270 nan 0.000 0.469 325 E N 1.004 121.278 120.200 0.122 0.000 2.006 325 E HA -0.146 4.206 4.350 0.003 0.000 0.192 325 E C 2.050 178.713 176.600 0.105 0.000 0.993 325 E CA 1.144 57.602 56.400 0.096 0.000 0.808 325 E CB -0.367 29.382 29.700 0.080 0.000 0.764 325 E HN 0.322 nan 8.360 nan 0.000 0.449 326 A N 0.609 123.505 122.820 0.128 0.000 2.148 326 A HA -0.201 4.121 4.320 0.003 0.000 0.222 326 A C 1.877 179.564 177.584 0.172 0.000 1.161 326 A CA 1.427 53.544 52.037 0.133 0.000 0.662 326 A CB -0.629 18.460 19.000 0.149 0.000 0.799 326 A HN 0.301 nan 8.150 nan 0.000 0.466 327 F N -1.591 118.386 119.950 0.045 0.000 2.437 327 F HA 0.204 4.733 4.527 0.003 0.000 0.288 327 F C 1.940 177.759 175.800 0.032 0.000 1.085 327 F CA 0.747 58.767 58.000 0.034 0.000 1.430 327 F CB -0.059 38.932 39.000 -0.014 0.000 1.120 327 F HN 0.063 nan 8.300 nan 0.000 0.556 328 M N 0.719 120.259 119.600 -0.100 0.000 2.374 328 M HA -0.128 4.354 4.480 0.003 0.000 0.264 328 M C 2.078 178.284 176.300 -0.157 0.000 1.067 328 M CA 1.245 56.439 55.300 -0.177 0.000 1.103 328 M CB -0.792 31.804 32.600 -0.007 0.000 1.402 328 M HN 0.251 nan 8.290 nan 0.000 0.444 329 K N -0.319 120.027 120.400 -0.090 0.000 2.044 329 K HA -0.088 4.234 4.320 0.003 0.000 0.204 329 K C 1.912 178.464 176.600 -0.081 0.000 1.045 329 K CA 0.609 56.868 56.287 -0.048 0.000 0.951 329 K CB 0.189 32.694 32.500 0.008 0.000 0.738 329 K HN 0.052 nan 8.250 nan 0.000 0.443 330 R N 0.656 121.096 120.500 -0.100 0.000 2.120 330 R HA -0.052 4.290 4.340 0.003 0.000 0.234 330 R C 2.154 178.335 176.300 -0.198 0.000 1.123 330 R CA 1.244 57.275 56.100 -0.114 0.000 0.975 330 R CB -0.988 29.287 30.300 -0.042 0.000 0.866 330 R HN 0.318 nan 8.270 nan 0.000 0.446 331 A N 1.000 123.634 122.820 -0.310 0.000 1.877 331 A HA -0.101 4.221 4.320 0.003 0.000 0.216 331 A C 2.267 179.753 177.584 -0.165 0.000 1.186 331 A CA 1.489 53.345 52.037 -0.301 0.000 0.620 331 A CB -0.353 18.322 19.000 -0.541 0.000 0.822 331 A HN 0.190 nan 8.150 nan 0.000 0.443 332 M N -0.802 118.717 119.600 -0.135 0.000 2.288 332 M HA -0.018 4.464 4.480 0.003 0.000 0.266 332 M C 2.525 178.791 176.300 -0.056 0.000 1.072 332 M CA 0.958 56.220 55.300 -0.063 0.000 1.132 332 M CB -0.464 32.116 32.600 -0.033 0.000 1.386 332 M HN 0.486 nan 8.290 nan 0.000 0.432 333 A N 1.630 124.404 122.820 -0.077 0.000 1.842 333 A HA -0.185 4.138 4.320 0.003 0.000 0.217 333 A C 1.751 179.185 177.584 -0.250 0.000 1.206 333 A CA 1.924 53.915 52.037 -0.076 0.000 0.630 333 A CB -1.022 17.901 19.000 -0.127 0.000 0.839 333 A HN 0.499 nan 8.150 nan 0.000 0.447 334 N N -0.521 117.935 118.700 -0.407 0.000 2.609 334 N HA -0.101 4.641 4.740 0.003 0.000 0.190 334 N C 1.436 176.564 175.510 -0.636 0.000 1.157 334 N CA 1.039 53.697 53.050 -0.653 0.000 0.918 334 N CB -0.586 37.307 38.487 -0.990 0.000 0.978 334 N HN 0.663 nan 8.380 nan 0.000 0.448 335 C N 0.789 119.926 119.300 -0.271 0.000 2.564 335 C HA 0.069 4.531 4.460 0.003 0.000 0.281 335 C C 2.415 177.408 174.990 0.005 0.000 1.314 335 C CA 0.456 59.458 59.018 -0.027 0.000 1.706 335 C CB -0.479 27.283 27.740 0.037 0.000 2.109 335 C HN 0.402 nan 8.230 nan 0.000 0.502 336 Q N 0.920 120.727 119.800 0.012 0.000 2.170 336 Q HA -0.101 4.241 4.340 0.003 0.000 0.203 336 Q C 2.465 178.510 176.000 0.076 0.000 0.976 336 Q CA 1.650 57.496 55.803 0.072 0.000 0.858 336 Q CB -0.365 28.457 28.738 0.140 0.000 0.907 336 Q HN 0.806 nan 8.270 nan 0.000 0.433 337 A N 1.414 124.233 122.820 -0.002 0.000 1.940 337 A HA -0.121 4.202 4.320 0.003 0.000 0.219 337 A C 2.273 179.870 177.584 0.022 0.000 1.176 337 A CA 1.640 53.660 52.037 -0.028 0.000 0.631 337 A CB -0.600 18.277 19.000 -0.204 0.000 0.814 337 A HN 0.393 nan 8.150 nan 0.000 0.446 338 A N -1.198 121.644 122.820 0.037 0.000 2.167 338 A HA 0.035 4.358 4.320 0.003 0.000 0.214 338 A C 1.913 179.557 177.584 0.098 0.000 1.151 338 A CA 1.084 53.189 52.037 0.114 0.000 0.735 338 A CB -0.133 18.984 19.000 0.195 0.000 0.802 338 A HN 0.367 nan 8.150 nan 0.000 0.467 339 K N -1.301 119.146 120.400 0.078 0.000 2.356 339 K HA 0.129 4.451 4.320 0.003 0.000 0.195 339 K C 1.110 177.749 176.600 0.066 0.000 1.037 339 K CA 0.729 57.058 56.287 0.070 0.000 1.014 339 K CB 0.064 32.602 32.500 0.062 0.000 0.815 339 K HN 0.672 nan 8.250 nan 0.000 0.507 340 G N 2.330 111.174 108.800 0.074 0.000 2.160 340 G HA2 -0.301 3.661 3.960 0.003 0.000 0.251 340 G HA3 -0.301 3.661 3.960 0.003 0.000 0.251 340 G C 0.505 175.445 174.900 0.067 0.000 1.008 340 G CA 0.597 45.738 45.100 0.069 0.000 0.724 340 G HN 0.439 nan 8.290 nan 0.000 0.514 341 Q N -1.843 118.006 119.800 0.082 0.000 2.214 341 Q HA 0.241 4.583 4.340 0.003 0.000 0.229 341 Q C 0.703 176.752 176.000 0.082 0.000 0.835 341 Q CA -0.510 55.332 55.803 0.064 0.000 0.953 341 Q CB 0.883 29.652 28.738 0.051 0.000 1.131 341 Q HN 0.629 nan 8.270 nan 0.000 0.501 342 Y N 1.271 121.571 120.300 -0.000 0.000 2.497 342 Y HA 0.171 4.723 4.550 0.003 0.000 0.334 342 Y C -0.578 175.329 175.900 0.012 0.000 1.199 342 Y CA -0.069 58.031 58.100 -0.001 0.000 1.425 342 Y CB 0.619 39.074 38.460 -0.010 0.000 1.291 342 Y HN -0.284 nan 8.280 nan 0.000 0.562 343 V N 6.941 126.442 119.914 -0.689 0.000 2.531 343 V HA 0.177 4.299 4.120 0.003 0.000 0.301 343 V C -0.266 175.406 176.094 -0.703 0.000 1.034 343 V CA -0.918 61.095 62.300 -0.479 0.000 0.865 343 V CB 0.963 32.617 31.823 -0.282 0.000 0.995 343 V HN 0.923 nan 8.190 nan 0.000 0.424 344 H N 0.000 118.840 119.070 -0.383 0.000 2.539 344 H HA 0.000 4.558 4.556 0.004 0.000 0.296 344 H CA 0.000 55.926 56.048 -0.203 0.000 1.023 344 H CB 0.000 29.765 29.762 0.005 0.000 1.292 344 H HN 0.000 nan 8.280 nan 0.000 0.496