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 1qyr_1_B DATA FIRST_RESID 17 DATA SEQUENCE QNFLNDQFVI DSIVSAINPQ KGQAMVEIGP GLAALTEPVG ERLDQLTVIE DATA SEQUENCE LDRDLAARLQ THPFLGPKLT IYQQDAMTFN FGELAEKMGQ PLRVFGNLPY DATA SEQUENCE NISTPLMFHL FSYTDAIADM HFMLQKEVVN RLVAGPNSKA YGRLSVMAQY DATA SEQUENCE YCNVIPVLEV PPSAFTPPPK VDSAVVRLVP HATMPHPVKD VRVLSRITTE DATA SEQUENCE AFNQRRKTIR NSLGNLFSVE VLTGMGIDPA MRAENISVAQ YCQMANYLAE DATA SEQUENCE NA 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 17 Q HA 0.000 nan 4.340 nan 0.000 0.214 17 Q C 0.000 175.734 176.000 -0.443 0.000 1.003 17 Q CA 0.000 55.578 55.803 -0.375 0.000 1.022 17 Q CB 0.000 28.468 28.738 -0.450 0.000 1.108 18 N N 2.528 120.939 118.700 -0.482 0.000 2.399 18 N HA 0.570 5.310 4.740 -0.000 0.000 0.280 18 N C -1.615 173.760 175.510 -0.225 0.000 1.008 18 N CA -0.346 52.533 53.050 -0.285 0.000 0.894 18 N CB 1.117 39.441 38.487 -0.273 0.000 1.273 18 N HN 0.348 nan 8.380 nan 0.000 0.486 19 F N 1.319 121.390 119.950 0.203 0.000 2.404 19 F HA 0.310 4.837 4.527 -0.000 0.000 0.345 19 F C 0.475 176.427 175.800 0.253 0.000 1.110 19 F CA -0.974 57.149 58.000 0.206 0.000 1.130 19 F CB 0.627 39.695 39.000 0.114 0.000 1.129 19 F HN 0.254 nan 8.300 nan 0.000 0.500 20 L N 4.426 125.860 121.223 0.352 0.000 2.513 20 L HA 0.052 4.391 4.340 -0.000 0.000 0.272 20 L C 0.731 177.625 176.870 0.040 0.000 1.187 20 L CA 0.320 55.191 54.840 0.052 0.000 0.895 20 L CB -0.017 42.058 42.059 0.027 0.000 1.147 20 L HN 0.760 nan 8.230 nan 0.000 0.483 21 N N 1.211 119.881 118.700 -0.049 0.000 2.257 21 N HA 0.039 4.779 4.740 -0.000 0.000 0.200 21 N C -0.027 175.467 175.510 -0.027 0.000 1.163 21 N CA -0.159 52.890 53.050 -0.001 0.000 0.891 21 N CB -0.093 38.414 38.487 0.034 0.000 1.067 21 N HN 0.586 nan 8.380 nan 0.000 0.497 22 D N 0.850 121.202 120.400 -0.080 0.000 2.325 22 D HA -0.015 4.624 4.640 -0.000 0.000 0.251 22 D C 0.379 176.680 176.300 0.002 0.000 1.196 22 D CA -0.031 53.950 54.000 -0.031 0.000 0.866 22 D CB 1.345 42.119 40.800 -0.043 0.000 1.101 22 D HN 0.089 nan 8.370 nan 0.000 0.476 23 Q N 3.938 123.759 119.800 0.035 0.000 2.096 23 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 23 Q C 1.668 177.697 176.000 0.048 0.000 0.982 23 Q CA 1.548 57.372 55.803 0.034 0.000 0.850 23 Q CB -0.364 28.399 28.738 0.043 0.000 0.901 23 Q HN 0.724 nan 8.270 nan 0.000 0.422 24 F N -0.774 119.154 119.950 -0.036 0.000 2.095 24 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 24 F C 1.779 177.557 175.800 -0.038 0.000 1.104 24 F CA 1.477 59.457 58.000 -0.033 0.000 1.232 24 F CB -0.161 38.822 39.000 -0.028 0.000 0.987 24 F HN -0.037 nan 8.300 nan 0.000 0.475 25 V N 0.807 120.715 119.914 -0.011 0.000 2.358 25 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 25 V C 2.368 178.369 176.094 -0.155 0.000 1.047 25 V CA 2.007 64.244 62.300 -0.105 0.000 1.035 25 V CB -0.614 31.180 31.823 -0.048 0.000 0.658 25 V HN 0.371 nan 8.190 nan 0.000 0.452 26 I N 0.316 120.821 120.570 -0.109 0.000 2.118 26 I HA -0.283 3.887 4.170 -0.000 0.000 0.241 26 I C 2.347 178.381 176.117 -0.138 0.000 1.070 26 I CA 1.861 63.108 61.300 -0.089 0.000 1.327 26 I CB -0.570 37.401 38.000 -0.048 0.000 1.034 26 I HN 0.316 nan 8.210 nan 0.000 0.405 27 D N 0.568 120.861 120.400 -0.177 0.000 2.123 27 D HA -0.138 4.501 4.640 -0.000 0.000 0.196 27 D C 2.413 178.556 176.300 -0.263 0.000 0.992 27 D CA 1.459 55.338 54.000 -0.202 0.000 0.833 27 D CB -0.236 40.444 40.800 -0.200 0.000 0.954 27 D HN 0.214 nan 8.370 nan 0.000 0.455 28 S N 0.273 115.742 115.700 -0.385 0.000 2.368 28 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 28 S C 2.220 176.692 174.600 -0.214 0.000 1.030 28 S CA 0.455 58.443 58.200 -0.353 0.000 0.999 28 S CB -0.137 62.785 63.200 -0.463 0.000 0.844 28 S HN 0.267 nan 8.310 nan 0.000 0.459 29 I N 1.120 121.584 120.570 -0.176 0.000 2.226 29 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 29 I C 2.151 178.145 176.117 -0.205 0.000 1.100 29 I CA 0.943 62.164 61.300 -0.132 0.000 1.374 29 I CB -0.406 37.555 38.000 -0.065 0.000 1.057 29 I HN 0.150 nan 8.210 nan 0.000 0.413 30 V N 0.099 119.892 119.914 -0.202 0.000 2.427 30 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 30 V C 2.468 178.425 176.094 -0.229 0.000 1.051 30 V CA 2.034 64.195 62.300 -0.232 0.000 1.048 30 V CB -0.421 31.295 31.823 -0.177 0.000 0.666 30 V HN 0.382 nan 8.190 nan 0.000 0.456 31 S N 0.558 116.143 115.700 -0.192 0.000 2.383 31 S HA -0.134 4.336 4.470 -0.000 0.000 0.227 31 S C 2.225 176.723 174.600 -0.171 0.000 1.026 31 S CA 1.321 59.424 58.200 -0.163 0.000 0.981 31 S CB -0.458 62.659 63.200 -0.139 0.000 0.818 31 S HN 0.640 nan 8.310 nan 0.000 0.472 32 A N 1.617 124.327 122.820 -0.184 0.000 1.902 32 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 32 A C 2.085 179.459 177.584 -0.350 0.000 1.181 32 A CA 1.100 53.036 52.037 -0.168 0.000 0.623 32 A CB -0.696 18.254 19.000 -0.084 0.000 0.818 32 A HN 0.466 nan 8.150 nan 0.000 0.443 33 I N -1.076 119.169 120.570 -0.540 0.000 2.179 33 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 33 I C 0.946 176.833 176.117 -0.382 0.000 1.088 33 I CA 1.229 62.106 61.300 -0.705 0.000 1.357 33 I CB -0.448 37.124 38.000 -0.714 0.000 1.051 33 I HN 0.513 nan 8.210 nan 0.000 0.409 34 N N 0.631 119.162 118.700 -0.282 0.000 2.681 34 N HA -0.109 4.631 4.740 -0.000 0.000 0.259 34 N C -2.333 173.075 175.510 -0.170 0.000 1.066 34 N CA 0.033 52.971 53.050 -0.185 0.000 0.717 34 N CB -0.742 37.666 38.487 -0.131 0.000 0.885 34 N HN 0.188 nan 8.380 nan 0.000 0.547 35 P HA 0.094 nan 4.420 nan 0.000 0.271 35 P C -0.714 176.530 177.300 -0.094 0.000 1.216 35 P CA 0.424 63.429 63.100 -0.158 0.000 0.771 35 P CB 0.784 32.367 31.700 -0.195 0.000 0.864 36 Q N 1.981 121.744 119.800 -0.062 0.000 2.356 36 Q HA 0.297 4.637 4.340 -0.000 0.000 0.270 36 Q C -0.117 175.871 176.000 -0.020 0.000 1.058 36 Q CA -0.951 54.828 55.803 -0.040 0.000 0.802 36 Q CB 2.594 31.311 28.738 -0.034 0.000 1.303 36 Q HN 0.407 nan 8.270 nan 0.000 0.444 37 K N 0.040 120.431 120.400 -0.015 0.000 2.524 37 K HA 0.181 4.501 4.320 -0.000 0.000 0.279 37 K C 0.952 177.553 176.600 0.002 0.000 0.993 37 K CA 1.264 57.550 56.287 -0.003 0.000 1.030 37 K CB 0.127 32.626 32.500 -0.002 0.000 0.891 37 K HN 0.954 nan 8.250 nan 0.000 0.488 38 G N 1.697 110.503 108.800 0.011 0.000 2.279 38 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.223 38 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.223 38 G C -0.126 174.786 174.900 0.020 0.000 1.015 38 G CA -0.398 44.710 45.100 0.014 0.000 0.621 38 G HN 0.584 nan 8.290 nan 0.000 0.506 39 Q N 0.549 120.360 119.800 0.018 0.000 2.299 39 Q HA 0.627 4.967 4.340 -0.000 0.000 0.246 39 Q C 0.289 176.316 176.000 0.046 0.000 0.935 39 Q CA 0.152 55.971 55.803 0.027 0.000 0.887 39 Q CB 1.523 30.270 28.738 0.015 0.000 1.223 39 Q HN 0.702 nan 8.270 nan 0.000 0.439 40 A N 3.987 126.844 122.820 0.060 0.000 2.798 40 A HA 0.289 4.608 4.320 -0.000 0.000 0.316 40 A C -0.361 177.292 177.584 0.114 0.000 1.506 40 A CA -0.510 51.577 52.037 0.083 0.000 1.162 40 A CB -0.104 18.946 19.000 0.084 0.000 1.138 40 A HN 0.555 nan 8.150 nan 0.000 0.532 41 M N 1.860 121.540 119.600 0.133 0.000 2.211 41 M HA 0.360 4.840 4.480 -0.000 0.000 0.356 41 M C -0.541 175.897 176.300 0.231 0.000 1.216 41 M CA -0.236 55.195 55.300 0.219 0.000 1.134 41 M CB 0.869 33.611 32.600 0.238 0.000 1.564 41 M HN 0.251 nan 8.290 nan 0.000 0.463 42 V N 2.255 122.314 119.914 0.241 0.000 2.488 42 V HA 0.300 4.420 4.120 -0.000 0.000 0.293 42 V C -0.292 175.683 176.094 -0.198 0.000 1.027 42 V CA -0.889 61.461 62.300 0.084 0.000 0.862 42 V CB 1.862 33.782 31.823 0.161 0.000 1.008 42 V HN 0.856 nan 8.190 nan 0.000 0.428 43 E N 4.453 124.384 120.200 -0.447 0.000 2.249 43 E HA 0.600 4.950 4.350 -0.000 0.000 0.280 43 E C -1.059 175.338 176.600 -0.339 0.000 1.016 43 E CA -0.570 55.318 56.400 -0.854 0.000 0.830 43 E CB 1.291 30.479 29.700 -0.854 0.000 1.081 43 E HN 0.649 nan 8.360 nan 0.000 0.395 44 I N 3.370 123.806 120.570 -0.223 0.000 2.359 44 I HA 0.312 4.482 4.170 -0.000 0.000 0.294 44 I C 0.727 176.797 176.117 -0.077 0.000 0.987 44 I CA -0.328 60.925 61.300 -0.078 0.000 1.225 44 I CB 1.623 39.631 38.000 0.014 0.000 1.366 44 I HN 0.877 nan 8.210 nan 0.000 0.466 45 G N 7.537 116.302 108.800 -0.058 0.000 2.359 45 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.298 45 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.298 45 G C -1.449 173.458 174.900 0.011 0.000 1.030 45 G CA -0.373 44.712 45.100 -0.024 0.000 1.149 45 G HN 0.579 nan 8.290 nan 0.000 0.512 46 P HA -0.055 nan 4.420 nan 0.000 0.220 46 P C 1.988 179.362 177.300 0.124 0.000 1.148 46 P CA 1.914 65.037 63.100 0.039 0.000 0.803 46 P CB -0.041 31.663 31.700 0.007 0.000 0.782 47 G N 1.054 109.954 108.800 0.167 0.000 2.634 47 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.318 47 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.318 47 G C 0.640 175.647 174.900 0.178 0.000 1.207 47 G CA 0.478 45.779 45.100 0.336 0.000 0.987 47 G HN 0.357 nan 8.290 nan 0.000 0.547 48 L N 1.986 123.297 121.223 0.146 0.000 2.653 48 L HA 0.487 4.827 4.340 -0.000 0.000 0.232 48 L C 1.977 178.872 176.870 0.042 0.000 1.169 48 L CA 0.825 55.650 54.840 -0.024 0.000 0.951 48 L CB -0.119 41.813 42.059 -0.211 0.000 1.181 48 L HN 1.884 nan 8.230 nan 0.000 0.460 49 A N -0.382 122.488 122.820 0.082 0.000 2.945 49 A HA -0.298 4.022 4.320 -0.000 0.000 0.251 49 A C 1.835 179.462 177.584 0.072 0.000 1.355 49 A CA 0.788 52.862 52.037 0.062 0.000 0.905 49 A CB -1.734 17.272 19.000 0.009 0.000 1.104 49 A HN 0.499 nan 8.150 nan 0.000 0.733 50 A N -0.805 122.077 122.820 0.103 0.000 1.917 50 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 50 A C 1.978 179.611 177.584 0.082 0.000 1.182 50 A CA 1.989 54.081 52.037 0.091 0.000 0.633 50 A CB -0.380 18.691 19.000 0.117 0.000 0.819 50 A HN 1.150 nan 8.150 nan 0.000 0.448 51 L N -1.727 119.573 121.223 0.129 0.000 2.357 51 L HA -0.022 4.318 4.340 -0.000 0.000 0.211 51 L C 2.612 179.582 176.870 0.166 0.000 1.075 51 L CA 1.069 56.001 54.840 0.154 0.000 0.830 51 L CB -0.771 41.462 42.059 0.291 0.000 0.996 51 L HN 0.311 nan 8.230 nan 0.000 0.467 52 T N -0.437 114.217 114.554 0.167 0.000 2.665 52 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 52 T C 1.657 176.390 174.700 0.054 0.000 1.035 52 T CA 1.821 64.000 62.100 0.133 0.000 1.151 52 T CB -0.155 68.754 68.868 0.069 0.000 0.862 52 T HN 0.353 nan 8.240 nan 0.000 0.438 53 E N 1.062 121.270 120.200 0.012 0.000 2.017 53 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 53 E C -0.475 176.116 176.600 -0.015 0.000 0.997 53 E CA 1.069 57.452 56.400 -0.028 0.000 0.804 53 E CB -0.483 29.198 29.700 -0.032 0.000 0.757 53 E HN 0.362 nan 8.360 nan 0.000 0.448 54 P HA -0.097 nan 4.420 nan 0.000 0.219 54 P C 1.587 178.857 177.300 -0.050 0.000 1.150 54 P CA 0.914 63.994 63.100 -0.033 0.000 0.814 54 P CB 0.048 31.723 31.700 -0.042 0.000 0.787 55 V N 0.786 120.673 119.914 -0.046 0.000 2.307 55 V HA -0.132 3.988 4.120 -0.000 0.000 0.245 55 V C 2.878 178.958 176.094 -0.023 0.000 1.045 55 V CA 2.492 64.748 62.300 -0.075 0.000 1.024 55 V CB -1.856 29.909 31.823 -0.096 0.000 0.651 55 V HN 0.162 nan 8.190 nan 0.000 0.449 56 G N -0.882 107.925 108.800 0.012 0.000 2.422 56 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 56 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 56 G C 1.435 176.334 174.900 -0.001 0.000 1.146 56 G CA 0.718 45.827 45.100 0.014 0.000 0.769 56 G HN 0.552 nan 8.290 nan 0.000 0.547 57 E N -0.111 120.081 120.200 -0.013 0.000 2.267 57 E HA -0.077 4.273 4.350 -0.000 0.000 0.197 57 E C 2.443 179.029 176.600 -0.023 0.000 0.998 57 E CA 0.417 56.807 56.400 -0.018 0.000 0.830 57 E CB -0.012 29.672 29.700 -0.026 0.000 0.751 57 E HN 0.366 nan 8.360 nan 0.000 0.491 58 R N -0.403 120.080 120.500 -0.030 0.000 2.334 58 R HA 0.212 4.552 4.340 -0.000 0.000 0.216 58 R C 0.347 176.633 176.300 -0.023 0.000 0.905 58 R CA 0.047 56.126 56.100 -0.035 0.000 1.064 58 R CB 0.497 30.763 30.300 -0.056 0.000 1.046 58 R HN 0.037 nan 8.270 nan 0.000 0.508 59 L N -0.837 120.381 121.223 -0.010 0.000 2.256 59 L HA 0.338 4.678 4.340 -0.000 0.000 0.261 59 L C 0.261 177.138 176.870 0.012 0.000 1.022 59 L CA -0.807 54.035 54.840 0.003 0.000 0.828 59 L CB 1.601 43.669 42.059 0.014 0.000 1.374 59 L HN -0.139 nan 8.230 nan 0.000 0.436 60 D N -0.767 119.644 120.400 0.018 0.000 2.423 60 D HA 0.029 4.669 4.640 -0.000 0.000 0.212 60 D C 0.112 176.430 176.300 0.029 0.000 1.060 60 D CA 0.672 54.685 54.000 0.023 0.000 0.872 60 D CB 1.144 41.956 40.800 0.020 0.000 1.012 60 D HN 0.367 nan 8.370 nan 0.000 0.503 61 Q N 0.978 120.797 119.800 0.032 0.000 2.320 61 Q HA 0.445 4.785 4.340 -0.000 0.000 0.272 61 Q C -2.227 173.803 176.000 0.051 0.000 1.023 61 Q CA -0.757 55.068 55.803 0.038 0.000 0.855 61 Q CB 2.391 31.151 28.738 0.036 0.000 1.367 61 Q HN 0.061 nan 8.270 nan 0.000 0.406 62 L N 1.557 122.813 121.223 0.056 0.000 2.506 62 L HA 0.666 5.006 4.340 -0.000 0.000 0.257 62 L C -1.594 175.315 176.870 0.065 0.000 0.964 62 L CA 0.151 55.039 54.840 0.079 0.000 0.836 62 L CB 2.594 44.708 42.059 0.092 0.000 1.384 62 L HN 0.686 nan 8.230 nan 0.000 0.410 63 T N 3.393 117.996 114.554 0.081 0.000 2.823 63 T HA 0.770 5.120 4.350 -0.000 0.000 0.279 63 T C -0.772 173.941 174.700 0.022 0.000 0.998 63 T CA -0.269 61.873 62.100 0.069 0.000 0.994 63 T CB 1.551 70.500 68.868 0.135 0.000 0.960 63 T HN 0.785 nan 8.240 nan 0.000 0.448 64 V N 0.791 120.698 119.914 -0.013 0.000 2.962 64 V HA 0.777 4.897 4.120 -0.000 0.000 0.313 64 V C -1.130 174.914 176.094 -0.084 0.000 1.099 64 V CA -1.153 61.107 62.300 -0.068 0.000 0.971 64 V CB 1.813 33.598 31.823 -0.063 0.000 1.028 64 V HN 0.873 nan 8.190 nan 0.000 0.430 65 I N 2.682 123.171 120.570 -0.135 0.000 2.420 65 I HA 0.629 4.799 4.170 -0.000 0.000 0.282 65 I C -0.799 175.259 176.117 -0.097 0.000 1.019 65 I CA -0.145 61.048 61.300 -0.178 0.000 1.130 65 I CB 1.641 39.419 38.000 -0.371 0.000 1.262 65 I HN 0.833 nan 8.210 nan 0.000 0.454 66 E N 5.563 125.729 120.200 -0.056 0.000 2.279 66 E HA 0.240 4.590 4.350 -0.000 0.000 0.252 66 E C -0.164 176.431 176.600 -0.008 0.000 0.894 66 E CA -0.558 55.828 56.400 -0.023 0.000 0.785 66 E CB 1.517 31.211 29.700 -0.010 0.000 1.237 66 E HN 0.479 nan 8.360 nan 0.000 0.418 67 L N 3.225 124.445 121.223 -0.004 0.000 2.093 67 L HA 0.087 4.427 4.340 -0.000 0.000 0.208 67 L C 0.472 177.351 176.870 0.014 0.000 1.085 67 L CA 1.486 56.329 54.840 0.005 0.000 0.755 67 L CB -0.175 41.885 42.059 0.001 0.000 0.904 67 L HN 0.609 nan 8.230 nan 0.000 0.435 68 D N -0.548 119.867 120.400 0.024 0.000 2.346 68 D HA -0.035 4.605 4.640 -0.000 0.000 0.260 68 D C 1.213 177.529 176.300 0.027 0.000 1.252 68 D CA 0.053 54.074 54.000 0.035 0.000 0.895 68 D CB 1.073 41.912 40.800 0.066 0.000 1.097 68 D HN -0.040 nan 8.370 nan 0.000 0.489 69 R N 2.529 123.041 120.500 0.019 0.000 2.091 69 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 69 R C 1.298 177.603 176.300 0.009 0.000 1.136 69 R CA 1.220 57.326 56.100 0.011 0.000 0.959 69 R CB -0.137 30.168 30.300 0.008 0.000 0.856 69 R HN 0.506 nan 8.270 nan 0.000 0.437 70 D N -0.089 120.318 120.400 0.012 0.000 2.117 70 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 70 D C 1.892 178.197 176.300 0.008 0.000 0.987 70 D CA 1.032 55.036 54.000 0.007 0.000 0.829 70 D CB -0.106 40.698 40.800 0.008 0.000 0.961 70 D HN 0.210 nan 8.370 nan 0.000 0.460 71 L N 0.630 121.865 121.223 0.021 0.000 2.109 71 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 71 L C 2.566 179.447 176.870 0.018 0.000 1.086 71 L CA 0.831 55.685 54.840 0.024 0.000 0.760 71 L CB -0.425 41.672 42.059 0.065 0.000 0.910 71 L HN -0.035 nan 8.230 nan 0.000 0.437 72 A N 0.425 123.253 122.820 0.013 0.000 1.877 72 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 72 A C 2.564 180.145 177.584 -0.006 0.000 1.186 72 A CA 1.817 53.854 52.037 -0.000 0.000 0.620 72 A CB -0.738 18.258 19.000 -0.007 0.000 0.822 72 A HN 0.383 nan 8.150 nan 0.000 0.443 73 A N -0.201 122.616 122.820 -0.006 0.000 1.908 73 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 73 A C 2.230 179.811 177.584 -0.005 0.000 1.181 73 A CA 1.600 53.631 52.037 -0.009 0.000 0.627 73 A CB -0.517 18.477 19.000 -0.010 0.000 0.818 73 A HN 0.571 nan 8.150 nan 0.000 0.445 74 R N -0.695 119.805 120.500 0.000 0.000 2.091 74 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 74 R C 2.054 178.373 176.300 0.033 0.000 1.136 74 R CA 1.519 57.624 56.100 0.008 0.000 0.959 74 R CB -0.548 29.754 30.300 0.003 0.000 0.856 74 R HN 0.516 nan 8.270 nan 0.000 0.437 75 L N 0.217 121.455 121.223 0.026 0.000 2.027 75 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 75 L C 2.665 179.555 176.870 0.033 0.000 1.074 75 L CA 1.111 55.969 54.840 0.031 0.000 0.745 75 L CB -0.334 41.729 42.059 0.007 0.000 0.898 75 L HN 0.111 nan 8.230 nan 0.000 0.433 76 Q N 0.066 119.871 119.800 0.008 0.000 2.096 76 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 76 Q C 2.002 178.004 176.000 0.003 0.000 0.982 76 Q CA 2.313 58.114 55.803 -0.004 0.000 0.850 76 Q CB -0.244 28.481 28.738 -0.022 0.000 0.901 76 Q HN 0.563 nan 8.270 nan 0.000 0.422 77 T N -2.547 112.009 114.554 0.004 0.000 3.107 77 T HA 0.018 4.368 4.350 -0.000 0.000 0.249 77 T C 0.543 175.229 174.700 -0.023 0.000 1.096 77 T CA -0.296 61.792 62.100 -0.020 0.000 1.012 77 T CB -0.261 68.586 68.868 -0.036 0.000 0.977 77 T HN 0.261 nan 8.240 nan 0.000 0.527 78 H N 3.654 122.681 119.070 -0.071 0.000 3.046 78 H HA 0.102 4.657 4.556 -0.000 0.000 0.303 78 H C -1.660 173.573 175.328 -0.159 0.000 1.002 78 H CA -1.509 54.486 56.048 -0.088 0.000 1.460 78 H CB 1.590 31.334 29.762 -0.029 0.000 1.493 78 H HN 0.086 nan 8.280 nan 0.000 0.559 79 P HA -0.085 nan 4.420 nan 0.000 0.223 79 P C 0.724 177.732 177.300 -0.486 0.000 1.151 79 P CA 1.101 63.888 63.100 -0.523 0.000 0.787 79 P CB 0.076 31.253 31.700 -0.871 0.000 0.788 80 F N -1.715 118.411 119.950 0.294 0.000 2.514 80 F HA 0.157 4.683 4.527 -0.000 0.000 0.281 80 F C 2.208 178.099 175.800 0.150 0.000 1.060 80 F CA -0.238 57.894 58.000 0.219 0.000 1.397 80 F CB -0.806 38.320 39.000 0.209 0.000 1.129 80 F HN -0.241 nan 8.300 nan 0.000 0.620 81 L N 0.716 122.102 121.223 0.273 0.000 2.095 81 L HA 0.218 4.558 4.340 -0.000 0.000 0.204 81 L C 2.392 179.284 176.870 0.035 0.000 1.080 81 L CA 1.754 56.591 54.840 -0.005 0.000 0.759 81 L CB -1.278 40.576 42.059 -0.341 0.000 0.914 81 L HN 0.123 nan 8.230 nan 0.000 0.439 82 G N 0.328 109.177 108.800 0.082 0.000 2.513 82 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 82 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 82 G C -0.678 174.235 174.900 0.022 0.000 1.160 82 G CA 1.073 46.200 45.100 0.044 0.000 0.767 82 G HN 0.385 nan 8.290 nan 0.000 0.571 83 P HA 0.058 nan 4.420 nan 0.000 0.225 83 P C 1.478 178.793 177.300 0.025 0.000 1.148 83 P CA 0.985 64.099 63.100 0.024 0.000 0.779 83 P CB 0.102 31.823 31.700 0.034 0.000 0.780 84 K N -1.168 119.251 120.400 0.032 0.000 2.361 84 K HA 0.119 4.439 4.320 -0.000 0.000 0.196 84 K C 0.488 177.097 176.600 0.016 0.000 1.039 84 K CA 0.221 56.525 56.287 0.028 0.000 1.001 84 K CB 0.041 32.562 32.500 0.035 0.000 0.795 84 K HN 0.205 nan 8.250 nan 0.000 0.495 85 L N 1.693 122.918 121.223 0.002 0.000 2.275 85 L HA 0.212 4.552 4.340 -0.000 0.000 0.288 85 L C -0.211 176.633 176.870 -0.043 0.000 1.046 85 L CA -0.439 54.393 54.840 -0.013 0.000 0.805 85 L CB 1.540 43.587 42.059 -0.019 0.000 1.193 85 L HN -0.106 nan 8.230 nan 0.000 0.426 86 T N 4.705 119.227 114.554 -0.054 0.000 2.749 86 T HA 0.573 4.923 4.350 -0.000 0.000 0.287 86 T C -0.031 174.553 174.700 -0.194 0.000 0.970 86 T CA -0.183 61.837 62.100 -0.134 0.000 0.980 86 T CB 0.879 69.690 68.868 -0.095 0.000 0.924 86 T HN 0.292 nan 8.240 nan 0.000 0.456 87 I N 3.608 124.005 120.570 -0.288 0.000 2.418 87 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 87 I C -1.059 174.839 176.117 -0.365 0.000 1.008 87 I CA -0.985 60.176 61.300 -0.233 0.000 1.104 87 I CB 1.366 39.290 38.000 -0.128 0.000 1.264 87 I HN 0.581 nan 8.210 nan 0.000 0.438 88 Y N 4.786 125.027 120.300 -0.099 0.000 2.353 88 Y HA 0.268 4.818 4.550 -0.000 0.000 0.340 88 Y C 0.499 176.345 175.900 -0.091 0.000 0.972 88 Y CA -0.504 57.546 58.100 -0.084 0.000 1.157 88 Y CB 1.055 39.420 38.460 -0.157 0.000 1.157 88 Y HN 0.470 nan 8.280 nan 0.000 0.495 89 Q N 4.054 123.899 119.800 0.076 0.000 3.181 89 Q HA 0.180 4.520 4.340 -0.000 0.000 0.293 89 Q C -0.582 175.453 176.000 0.058 0.000 1.406 89 Q CA -0.044 55.782 55.803 0.039 0.000 1.026 89 Q CB 0.158 28.908 28.738 0.019 0.000 1.630 89 Q HN 0.672 nan 8.270 nan 0.000 0.553 90 Q N 0.027 119.857 119.800 0.051 0.000 2.451 90 Q HA 0.211 4.551 4.340 -0.000 0.000 0.281 90 Q C -1.223 174.795 176.000 0.029 0.000 1.099 90 Q CA -0.978 54.865 55.803 0.067 0.000 0.806 90 Q CB 1.796 30.627 28.738 0.156 0.000 1.419 90 Q HN 0.207 nan 8.270 nan 0.000 0.427 91 D N 0.482 120.906 120.400 0.041 0.000 2.358 91 D HA 0.151 4.791 4.640 -0.000 0.000 0.258 91 D C 0.405 176.745 176.300 0.066 0.000 1.223 91 D CA 0.203 54.219 54.000 0.027 0.000 0.886 91 D CB 1.445 42.251 40.800 0.011 0.000 1.120 91 D HN 0.666 nan 8.370 nan 0.000 0.482 92 A N 4.546 127.406 122.820 0.066 0.000 2.125 92 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 92 A C 2.147 179.908 177.584 0.295 0.000 1.156 92 A CA 0.952 53.111 52.037 0.204 0.000 0.671 92 A CB -0.395 18.727 19.000 0.203 0.000 0.794 92 A HN 0.742 nan 8.150 nan 0.000 0.459 93 M N -0.430 119.213 119.600 0.071 0.000 2.296 93 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 93 M C 1.710 177.768 176.300 -0.402 0.000 1.064 93 M CA 1.750 56.981 55.300 -0.115 0.000 1.109 93 M CB 0.038 32.577 32.600 -0.101 0.000 1.396 93 M HN 0.612 nan 8.290 nan 0.000 0.430 94 T N -3.293 111.178 114.554 -0.139 0.000 3.044 94 T HA 0.170 4.520 4.350 -0.000 0.000 0.260 94 T C 0.111 174.871 174.700 0.100 0.000 1.019 94 T CA -0.495 61.544 62.100 -0.101 0.000 0.921 94 T CB -0.329 68.515 68.868 -0.040 0.000 1.053 94 T HN 0.114 nan 8.240 nan 0.000 0.533 95 F N 3.665 123.636 119.950 0.034 0.000 2.529 95 F HA 0.352 4.879 4.527 -0.000 0.000 0.365 95 F C 0.528 176.282 175.800 -0.077 0.000 1.102 95 F CA -1.027 56.883 58.000 -0.150 0.000 1.271 95 F CB 0.465 39.185 39.000 -0.466 0.000 1.120 95 F HN 0.003 nan 8.300 nan 0.000 0.579 96 N N 6.440 124.555 118.700 -0.975 0.000 2.663 96 N HA 0.017 4.757 4.740 -0.000 0.000 0.250 96 N C 0.608 175.474 175.510 -1.073 0.000 1.129 96 N CA 0.149 52.766 53.050 -0.721 0.000 0.995 96 N CB -0.182 38.007 38.487 -0.496 0.000 1.324 96 N HN 0.599 nan 8.380 nan 0.000 0.512 97 F N 0.801 120.204 119.950 -0.912 0.000 2.234 97 F HA 0.043 4.570 4.527 -0.000 0.000 0.299 97 F C 2.394 177.769 175.800 -0.708 0.000 1.087 97 F CA 0.981 58.611 58.000 -0.617 0.000 1.340 97 F CB -0.314 38.439 39.000 -0.412 0.000 1.031 97 F HN 0.464 nan 8.300 nan 0.000 0.500 98 G N -0.017 108.169 108.800 -1.024 0.000 2.440 98 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 98 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 98 G C 1.669 176.441 174.900 -0.214 0.000 1.154 98 G CA 1.296 46.166 45.100 -0.382 0.000 0.767 98 G HN 0.412 nan 8.290 nan 0.000 0.552 99 E N 0.358 120.385 120.200 -0.289 0.000 2.150 99 E HA 0.080 4.430 4.350 -0.000 0.000 0.193 99 E C 2.318 178.801 176.600 -0.195 0.000 0.985 99 E CA 1.194 57.468 56.400 -0.211 0.000 0.814 99 E CB -0.484 29.069 29.700 -0.245 0.000 0.752 99 E HN 0.377 nan 8.360 nan 0.000 0.466 100 L N 0.433 121.498 121.223 -0.263 0.000 2.017 100 L HA 0.119 4.459 4.340 -0.000 0.000 0.208 100 L C 2.794 179.646 176.870 -0.030 0.000 1.073 100 L CA 2.274 57.033 54.840 -0.134 0.000 0.745 100 L CB -0.714 41.302 42.059 -0.072 0.000 0.894 100 L HN 0.329 nan 8.230 nan 0.000 0.432 101 A N -0.816 121.990 122.820 -0.024 0.000 1.902 101 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 101 A C 2.188 179.777 177.584 0.008 0.000 1.181 101 A CA 1.932 53.978 52.037 0.015 0.000 0.623 101 A CB -0.678 18.335 19.000 0.023 0.000 0.818 101 A HN 0.606 nan 8.150 nan 0.000 0.443 102 E N -0.597 119.596 120.200 -0.012 0.000 2.110 102 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 102 E C 2.118 178.718 176.600 -0.000 0.000 0.988 102 E CA 0.968 57.367 56.400 -0.003 0.000 0.804 102 E CB -0.078 29.617 29.700 -0.009 0.000 0.745 102 E HN 0.410 nan 8.360 nan 0.000 0.458 103 K N 0.779 121.174 120.400 -0.009 0.000 2.009 103 K HA -0.119 4.200 4.320 -0.000 0.000 0.210 103 K C 1.970 178.585 176.600 0.024 0.000 1.049 103 K CA 1.393 57.683 56.287 0.006 0.000 0.929 103 K CB -0.119 32.384 32.500 0.004 0.000 0.714 103 K HN 0.180 nan 8.250 nan 0.000 0.440 104 M N -0.700 118.920 119.600 0.033 0.000 2.557 104 M HA -0.003 4.477 4.480 -0.000 0.000 0.259 104 M C 1.041 177.362 176.300 0.035 0.000 1.086 104 M CA 1.031 56.357 55.300 0.043 0.000 1.096 104 M CB -0.046 32.590 32.600 0.058 0.000 1.424 104 M HN 0.409 nan 8.290 nan 0.000 0.488 105 G N 2.529 111.346 108.800 0.028 0.000 2.198 105 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 105 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 105 G C -0.177 174.740 174.900 0.030 0.000 1.025 105 G CA 0.684 45.799 45.100 0.026 0.000 0.769 105 G HN 0.645 nan 8.290 nan 0.000 0.507 106 Q N -1.667 118.153 119.800 0.035 0.000 2.527 106 Q HA 0.654 4.994 4.340 -0.000 0.000 0.280 106 Q C -3.266 172.761 176.000 0.045 0.000 0.977 106 Q CA -2.169 53.656 55.803 0.038 0.000 0.837 106 Q CB 1.958 30.719 28.738 0.038 0.000 1.454 106 Q HN 0.139 nan 8.270 nan 0.000 0.387 107 P HA 0.147 nan 4.420 nan 0.000 0.269 107 P C -0.754 176.584 177.300 0.062 0.000 1.215 107 P CA -0.099 63.031 63.100 0.051 0.000 0.780 107 P CB 0.639 32.364 31.700 0.043 0.000 0.898 108 L N 2.316 123.584 121.223 0.075 0.000 2.322 108 L HA 0.464 4.804 4.340 -0.000 0.000 0.279 108 L C 1.058 177.980 176.870 0.086 0.000 1.036 108 L CA -0.717 54.183 54.840 0.100 0.000 0.807 108 L CB 0.916 43.066 42.059 0.151 0.000 1.226 108 L HN 0.175 nan 8.230 nan 0.000 0.433 109 R N 2.544 123.106 120.500 0.104 0.000 2.230 109 R HA 0.418 4.758 4.340 -0.000 0.000 0.337 109 R C -0.935 175.471 176.300 0.177 0.000 1.063 109 R CA -0.542 55.624 56.100 0.109 0.000 0.935 109 R CB 0.986 31.341 30.300 0.091 0.000 1.121 109 R HN 0.332 nan 8.270 nan 0.000 0.486 110 V N 5.160 125.132 119.914 0.097 0.000 2.567 110 V HA 0.516 4.636 4.120 -0.000 0.000 0.289 110 V C -0.093 176.040 176.094 0.064 0.000 1.049 110 V CA -0.407 61.944 62.300 0.085 0.000 0.969 110 V CB 0.593 32.422 31.823 0.011 0.000 0.995 110 V HN 0.647 nan 8.190 nan 0.000 0.471 111 F N 0.956 120.898 119.950 -0.014 0.000 2.711 111 F HA 1.014 5.541 4.527 -0.000 0.000 0.313 111 F C -0.107 175.845 175.800 0.252 0.000 1.141 111 F CA -0.301 57.686 58.000 -0.023 0.000 0.941 111 F CB 1.826 40.817 39.000 -0.015 0.000 1.349 111 F HN 0.952 nan 8.300 nan 0.000 0.464 112 G N 1.016 110.066 108.800 0.417 0.000 2.350 112 G HA2 0.252 4.212 3.960 -0.000 0.000 0.304 112 G HA3 0.252 4.212 3.960 -0.000 0.000 0.304 112 G C -2.587 172.502 174.900 0.314 0.000 1.421 112 G CA -1.237 44.013 45.100 0.250 0.000 0.934 112 G HN 0.952 nan 8.290 nan 0.000 0.632 113 N N 0.436 119.246 118.700 0.183 0.000 2.469 113 N HA 0.446 5.186 4.740 -0.000 0.000 0.239 113 N C 0.145 175.664 175.510 0.016 0.000 1.053 113 N CA -0.363 52.774 53.050 0.146 0.000 0.937 113 N CB 0.194 38.783 38.487 0.171 0.000 1.163 113 N HN 0.482 nan 8.380 nan 0.000 0.509 114 L N 4.408 125.607 121.223 -0.040 0.000 2.290 114 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 114 L C -1.772 174.998 176.870 -0.167 0.000 1.078 114 L CA -1.934 52.808 54.840 -0.164 0.000 0.815 114 L CB 0.821 42.692 42.059 -0.314 0.000 1.162 114 L HN 0.350 nan 8.230 nan 0.000 0.435 115 P HA -0.061 nan 4.420 nan 0.000 0.265 115 P C 0.945 178.151 177.300 -0.158 0.000 1.193 115 P CA 0.367 63.365 63.100 -0.170 0.000 0.765 115 P CB 0.224 31.837 31.700 -0.144 0.000 0.823 116 Y N 1.227 121.433 120.300 -0.157 0.000 2.181 116 Y HA -0.367 4.183 4.550 -0.000 0.000 0.284 116 Y C 2.439 178.275 175.900 -0.107 0.000 1.179 116 Y CA 2.698 60.719 58.100 -0.132 0.000 1.179 116 Y CB -2.264 36.120 38.460 -0.126 0.000 0.973 116 Y HN 0.527 nan 8.280 nan 0.000 0.519 117 N N 0.985 119.626 118.700 -0.099 0.000 2.270 117 N HA 0.054 4.793 4.740 -0.000 0.000 0.181 117 N C 1.766 177.228 175.510 -0.079 0.000 1.016 117 N CA 1.941 54.944 53.050 -0.077 0.000 0.870 117 N CB -0.571 37.877 38.487 -0.066 0.000 0.979 117 N HN 1.096 nan 8.380 nan 0.000 0.431 118 I N -3.739 116.770 120.570 -0.101 0.000 3.783 118 I HA 0.336 4.506 4.170 -0.000 0.000 0.310 118 I C 1.989 178.018 176.117 -0.146 0.000 1.274 118 I CA 0.200 61.437 61.300 -0.106 0.000 1.294 118 I CB 0.161 38.099 38.000 -0.104 0.000 1.051 118 I HN 0.020 nan 8.210 nan 0.000 0.435 119 S N 1.535 117.133 115.700 -0.171 0.000 2.389 119 S HA -0.251 4.219 4.470 -0.000 0.000 0.229 119 S C 1.980 176.443 174.600 -0.229 0.000 1.048 119 S CA 2.706 60.772 58.200 -0.224 0.000 1.117 119 S CB -0.737 62.356 63.200 -0.178 0.000 1.020 119 S HN 0.669 nan 8.310 nan 0.000 0.430 120 T N 2.321 116.780 114.554 -0.158 0.000 2.674 120 T HA -0.036 4.314 4.350 -0.000 0.000 0.265 120 T C -0.740 173.895 174.700 -0.109 0.000 1.039 120 T CA 1.479 63.481 62.100 -0.162 0.000 1.150 120 T CB -1.296 67.540 68.868 -0.053 0.000 0.864 120 T HN 0.348 nan 8.240 nan 0.000 0.427 121 P HA 0.012 nan 4.420 nan 0.000 0.220 121 P C 1.512 178.826 177.300 0.023 0.000 1.148 121 P CA 0.504 63.674 63.100 0.117 0.000 0.803 121 P CB -0.130 31.599 31.700 0.048 0.000 0.782 122 L N -1.461 119.699 121.223 -0.104 0.000 2.093 122 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 122 L C 2.190 178.904 176.870 -0.261 0.000 1.085 122 L CA 1.854 56.617 54.840 -0.129 0.000 0.755 122 L CB -1.068 40.859 42.059 -0.219 0.000 0.904 122 L HN -0.156 nan 8.230 nan 0.000 0.435 123 M N -1.290 118.025 119.600 -0.475 0.000 2.065 123 M HA -0.241 4.239 4.480 -0.000 0.000 0.259 123 M C 2.405 178.002 176.300 -1.170 0.000 1.071 123 M CA 1.878 56.623 55.300 -0.926 0.000 1.109 123 M CB -1.386 30.595 32.600 -1.033 0.000 1.313 123 M HN 0.166 nan 8.290 nan 0.000 0.408 124 F N 0.153 119.775 119.950 -0.547 0.000 2.120 124 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 124 F C 2.654 178.374 175.800 -0.133 0.000 1.095 124 F CA 2.122 60.009 58.000 -0.187 0.000 1.249 124 F CB -1.484 37.511 39.000 -0.008 0.000 0.995 124 F HN 0.316 nan 8.300 nan 0.000 0.480 125 H N -0.008 119.052 119.070 -0.017 0.000 2.293 125 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 125 H C 2.133 177.431 175.328 -0.050 0.000 1.082 125 H CA 1.987 58.026 56.048 -0.015 0.000 1.308 125 H CB -0.537 29.269 29.762 0.073 0.000 1.375 125 H HN 0.207 nan 8.280 nan 0.000 0.495 126 L N -0.744 120.369 121.223 -0.182 0.000 2.012 126 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 126 L C 2.443 179.246 176.870 -0.112 0.000 1.073 126 L CA 1.455 56.172 54.840 -0.205 0.000 0.748 126 L CB -0.663 41.233 42.059 -0.272 0.000 0.891 126 L HN 0.317 nan 8.230 nan 0.000 0.431 127 F N 0.219 120.012 119.950 -0.260 0.000 2.087 127 F HA -0.359 4.168 4.527 -0.000 0.000 0.299 127 F C 2.975 178.351 175.800 -0.707 0.000 1.100 127 F CA 1.112 58.765 58.000 -0.578 0.000 1.226 127 F CB -0.608 38.009 39.000 -0.638 0.000 0.983 127 F HN 0.284 nan 8.300 nan 0.000 0.479 128 S N -0.516 115.006 115.700 -0.296 0.000 2.440 128 S HA -0.251 4.219 4.470 -0.000 0.000 0.238 128 S C 1.245 175.638 174.600 -0.346 0.000 1.010 128 S CA 1.071 59.082 58.200 -0.316 0.000 0.972 128 S CB -1.102 61.882 63.200 -0.359 0.000 0.774 128 S HN 0.527 nan 8.310 nan 0.000 0.501 129 Y N 3.260 123.505 120.300 -0.091 0.000 2.461 129 Y HA 0.112 4.662 4.550 -0.000 0.000 0.277 129 Y C 2.063 177.958 175.900 -0.008 0.000 1.182 129 Y CA 0.161 58.238 58.100 -0.038 0.000 1.276 129 Y CB -0.735 37.701 38.460 -0.040 0.000 1.087 129 Y HN 0.564 nan 8.280 nan 0.000 0.519 130 T N -1.079 113.517 114.554 0.071 0.000 8.188 130 T HA -0.453 3.897 4.350 -0.000 0.000 0.253 130 T C 1.207 175.965 174.700 0.095 0.000 1.618 130 T CA 1.909 64.064 62.100 0.091 0.000 1.500 130 T CB -1.202 67.762 68.868 0.161 0.000 1.763 130 T HN 0.521 nan 8.240 nan 0.000 0.450 131 D N 2.556 123.015 120.400 0.099 0.000 2.378 131 D HA 0.333 4.973 4.640 -0.000 0.000 0.227 131 D C 2.009 178.352 176.300 0.073 0.000 1.012 131 D CA 1.087 55.133 54.000 0.076 0.000 0.905 131 D CB -0.738 40.103 40.800 0.069 0.000 0.895 131 D HN 1.020 nan 8.370 nan 0.000 0.532 132 A N 0.358 123.234 122.820 0.094 0.000 2.172 132 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 132 A C 0.905 178.531 177.584 0.069 0.000 1.154 132 A CA 0.313 52.398 52.037 0.079 0.000 0.701 132 A CB -0.246 18.805 19.000 0.084 0.000 0.789 132 A HN 0.238 nan 8.150 nan 0.000 0.465 133 I N -0.634 119.973 120.570 0.063 0.000 2.355 133 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 133 I C 1.216 177.348 176.117 0.024 0.000 0.999 133 I CA -0.257 61.065 61.300 0.037 0.000 1.163 133 I CB 0.544 38.553 38.000 0.014 0.000 1.316 133 I HN 0.125 nan 8.210 nan 0.000 0.454 134 A N 5.461 128.296 122.820 0.025 0.000 1.872 134 A HA 0.011 4.331 4.320 -0.000 0.000 0.214 134 A C 0.475 178.056 177.584 -0.005 0.000 1.187 134 A CA 1.464 53.511 52.037 0.016 0.000 0.614 134 A CB -0.081 18.935 19.000 0.027 0.000 0.826 134 A HN 0.814 nan 8.150 nan 0.000 0.442 135 D N -3.536 116.857 120.400 -0.013 0.000 2.725 135 D HA 0.505 5.145 4.640 -0.000 0.000 0.292 135 D C -1.008 175.222 176.300 -0.116 0.000 1.288 135 D CA -0.496 53.467 54.000 -0.062 0.000 0.784 135 D CB 0.312 41.089 40.800 -0.038 0.000 1.308 135 D HN 0.092 nan 8.370 nan 0.000 0.429 136 M N 0.141 119.574 119.600 -0.277 0.000 2.326 136 M HA 0.393 4.873 4.480 -0.000 0.000 0.292 136 M C -1.608 174.273 176.300 -0.697 0.000 1.081 136 M CA -0.466 54.511 55.300 -0.539 0.000 0.919 136 M CB 2.603 34.820 32.600 -0.640 0.000 1.634 136 M HN 0.365 nan 8.290 nan 0.000 0.451 137 H N 2.660 121.383 119.070 -0.578 0.000 2.860 137 H HA 0.585 5.140 4.556 -0.000 0.000 0.312 137 H C -1.640 173.517 175.328 -0.286 0.000 0.995 137 H CA -0.078 55.785 56.048 -0.309 0.000 1.311 137 H CB 0.980 30.662 29.762 -0.135 0.000 1.478 137 H HN 0.466 nan 8.280 nan 0.000 0.508 138 F N 1.858 121.876 119.950 0.114 0.000 2.551 138 F HA 0.325 4.852 4.527 -0.000 0.000 0.316 138 F C 0.083 175.933 175.800 0.084 0.000 1.089 138 F CA -1.409 56.642 58.000 0.084 0.000 0.915 138 F CB 1.851 40.856 39.000 0.009 0.000 1.186 138 F HN 0.291 nan 8.300 nan 0.000 0.456 139 M N 4.491 124.285 119.600 0.323 0.000 2.146 139 M HA 0.531 5.010 4.480 -0.000 0.000 0.357 139 M C -1.691 174.689 176.300 0.133 0.000 1.261 139 M CA 0.280 55.715 55.300 0.226 0.000 1.106 139 M CB 0.249 33.012 32.600 0.272 0.000 1.612 139 M HN 0.466 nan 8.290 nan 0.000 0.470 140 L N 4.466 125.746 121.223 0.095 0.000 2.371 140 L HA 0.503 4.843 4.340 -0.000 0.000 0.262 140 L C -0.399 176.472 176.870 0.001 0.000 1.006 140 L CA -1.231 53.620 54.840 0.018 0.000 0.818 140 L CB 2.148 44.224 42.059 0.029 0.000 1.354 140 L HN 0.645 nan 8.230 nan 0.000 0.415 141 Q N 1.559 121.333 119.800 -0.043 0.000 2.394 141 Q HA 0.145 4.485 4.340 -0.000 0.000 0.248 141 Q C -0.048 175.945 176.000 -0.012 0.000 0.992 141 Q CA -0.336 55.442 55.803 -0.042 0.000 0.888 141 Q CB 1.328 30.025 28.738 -0.069 0.000 1.257 141 Q HN 0.501 nan 8.270 nan 0.000 0.462 142 K N 1.385 121.785 120.400 -0.001 0.000 2.148 142 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 142 K C 1.809 178.413 176.600 0.006 0.000 1.050 142 K CA 1.702 57.997 56.287 0.013 0.000 0.942 142 K CB 0.054 32.567 32.500 0.022 0.000 0.724 142 K HN 0.867 nan 8.250 nan 0.000 0.446 143 E N 0.243 120.440 120.200 -0.005 0.000 2.265 143 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 143 E C 1.614 178.206 176.600 -0.013 0.000 0.996 143 E CA 0.921 57.316 56.400 -0.007 0.000 0.832 143 E CB -0.044 29.648 29.700 -0.013 0.000 0.756 143 E HN -0.074 nan 8.360 nan 0.000 0.491 144 V N 0.922 120.823 119.914 -0.021 0.000 2.500 144 V HA -0.136 3.984 4.120 -0.000 0.000 0.243 144 V C 2.377 178.464 176.094 -0.012 0.000 1.039 144 V CA 1.010 63.292 62.300 -0.031 0.000 1.053 144 V CB 0.360 32.150 31.823 -0.055 0.000 0.695 144 V HN 0.208 nan 8.190 nan 0.000 0.463 145 V N 0.811 120.728 119.914 0.005 0.000 2.407 145 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 145 V C 2.346 178.456 176.094 0.027 0.000 1.055 145 V CA 1.886 64.200 62.300 0.023 0.000 1.049 145 V CB -1.004 30.840 31.823 0.034 0.000 0.662 145 V HN 0.525 nan 8.190 nan 0.000 0.455 146 N N 0.748 119.461 118.700 0.022 0.000 2.061 146 N HA -0.183 4.557 4.740 -0.000 0.000 0.193 146 N C 1.969 177.499 175.510 0.033 0.000 1.030 146 N CA 1.661 54.729 53.050 0.029 0.000 0.856 146 N CB -0.399 38.102 38.487 0.024 0.000 1.023 146 N HN 0.492 nan 8.380 nan 0.000 0.424 147 R N 0.434 120.943 120.500 0.015 0.000 2.081 147 R HA 0.005 4.345 4.340 -0.000 0.000 0.235 147 R C 2.306 178.619 176.300 0.021 0.000 1.131 147 R CA 0.742 56.843 56.100 0.003 0.000 0.960 147 R CB -0.472 29.810 30.300 -0.031 0.000 0.856 147 R HN 0.254 nan 8.270 nan 0.000 0.436 148 L N 0.582 121.821 121.223 0.028 0.000 2.083 148 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 148 L C 2.245 179.156 176.870 0.069 0.000 1.083 148 L CA 0.960 55.830 54.840 0.050 0.000 0.752 148 L CB -0.259 41.833 42.059 0.055 0.000 0.899 148 L HN 0.153 nan 8.230 nan 0.000 0.433 149 V N -3.737 116.217 119.914 0.067 0.000 3.621 149 V HA 0.407 4.527 4.120 -0.000 0.000 0.285 149 V C 1.095 177.244 176.094 0.092 0.000 1.346 149 V CA -0.164 62.180 62.300 0.073 0.000 1.104 149 V CB -0.621 31.235 31.823 0.055 0.000 0.913 149 V HN 0.144 nan 8.190 nan 0.000 0.432 150 A N 0.796 123.687 122.820 0.119 0.000 2.483 150 A HA 0.665 4.985 4.320 -0.000 0.000 0.238 150 A C 0.686 178.386 177.584 0.193 0.000 1.070 150 A CA 0.651 52.780 52.037 0.152 0.000 0.770 150 A CB -0.111 19.007 19.000 0.196 0.000 1.008 150 A HN 0.952 nan 8.150 nan 0.000 0.497 151 G N 0.500 109.310 108.800 0.016 0.000 2.644 151 G HA2 0.636 4.596 3.960 -0.000 0.000 0.307 151 G HA3 0.636 4.596 3.960 -0.000 0.000 0.307 151 G C -3.129 171.356 174.900 -0.692 0.000 1.250 151 G CA -1.847 43.112 45.100 -0.234 0.000 0.996 151 G HN 0.501 nan 8.290 nan 0.000 0.489 152 P HA 0.024 nan 4.420 nan 0.000 0.263 152 P C -0.112 177.002 177.300 -0.311 0.000 1.175 152 P CA 0.405 63.004 63.100 -0.836 0.000 0.761 152 P CB 0.316 31.759 31.700 -0.428 0.000 0.794 153 N N -1.688 116.938 118.700 -0.123 0.000 2.925 153 N HA -0.155 4.585 4.740 -0.000 0.000 0.244 153 N C -0.044 175.471 175.510 0.008 0.000 1.000 153 N CA 1.043 54.084 53.050 -0.015 0.000 0.895 153 N CB -1.711 36.758 38.487 -0.030 0.000 1.119 153 N HN 0.493 nan 8.380 nan 0.000 0.569 154 S N -0.159 115.550 115.700 0.015 0.000 2.585 154 S HA 0.433 4.903 4.470 -0.000 0.000 0.277 154 S C 1.206 175.873 174.600 0.113 0.000 1.241 154 S CA -0.420 57.813 58.200 0.055 0.000 1.041 154 S CB 2.182 65.413 63.200 0.052 0.000 0.987 154 S HN 0.183 nan 8.310 nan 0.000 0.512 155 K N 3.016 123.466 120.400 0.085 0.000 2.283 155 K HA 0.164 4.484 4.320 -0.000 0.000 0.202 155 K C 1.680 178.329 176.600 0.082 0.000 1.048 155 K CA 1.467 57.805 56.287 0.085 0.000 0.948 155 K CB -0.432 32.103 32.500 0.058 0.000 0.742 155 K HN 0.658 nan 8.250 nan 0.000 0.458 156 A N -0.765 122.103 122.820 0.080 0.000 2.208 156 A HA -0.014 4.306 4.320 -0.000 0.000 0.209 156 A C 0.058 177.673 177.584 0.051 0.000 1.161 156 A CA -0.143 51.926 52.037 0.053 0.000 0.782 156 A CB -0.450 18.578 19.000 0.047 0.000 0.816 156 A HN 0.321 nan 8.150 nan 0.000 0.477 157 Y N 1.146 121.418 120.300 -0.047 0.000 2.605 157 Y HA 0.387 4.936 4.550 -0.000 0.000 0.336 157 Y C 0.781 176.465 175.900 -0.359 0.000 1.111 157 Y CA 0.482 58.526 58.100 -0.094 0.000 1.422 157 Y CB -0.142 38.346 38.460 0.047 0.000 1.193 157 Y HN 0.232 nan 8.280 nan 0.000 0.526 158 G N 5.162 113.357 108.800 -1.009 0.000 2.706 158 G HA2 0.172 4.132 3.960 -0.000 0.000 0.307 158 G HA3 0.172 4.132 3.960 -0.000 0.000 0.307 158 G C 0.014 174.091 174.900 -1.372 0.000 1.307 158 G CA -0.645 43.482 45.100 -1.620 0.000 0.790 158 G HN 0.536 nan 8.290 nan 0.000 0.503 159 R N -1.028 118.938 120.500 -0.889 0.000 2.103 159 R HA -0.118 4.222 4.340 -0.000 0.000 0.242 159 R C 2.523 178.809 176.300 -0.022 0.000 1.142 159 R CA 2.136 58.069 56.100 -0.279 0.000 0.960 159 R CB -0.408 29.860 30.300 -0.053 0.000 0.858 159 R HN 0.360 nan 8.270 nan 0.000 0.439 160 L N 0.681 121.933 121.223 0.047 0.000 2.012 160 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 160 L C 1.979 178.860 176.870 0.020 0.000 1.073 160 L CA 2.166 57.067 54.840 0.101 0.000 0.748 160 L CB -0.649 41.395 42.059 -0.024 0.000 0.891 160 L HN 0.157 nan 8.230 nan 0.000 0.431 161 S N -0.874 114.775 115.700 -0.084 0.000 2.365 161 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 161 S C 1.956 176.570 174.600 0.025 0.000 1.039 161 S CA 1.690 59.877 58.200 -0.023 0.000 1.033 161 S CB -0.859 62.318 63.200 -0.039 0.000 0.887 161 S HN 0.381 nan 8.310 nan 0.000 0.447 162 V N 2.091 121.969 119.914 -0.061 0.000 2.283 162 V HA -0.106 4.014 4.120 -0.000 0.000 0.243 162 V C 2.453 178.604 176.094 0.096 0.000 1.039 162 V CA 1.355 63.668 62.300 0.022 0.000 1.016 162 V CB -0.654 31.108 31.823 -0.100 0.000 0.650 162 V HN 0.408 nan 8.190 nan 0.000 0.449 163 M N 0.414 120.090 119.600 0.126 0.000 2.086 163 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 163 M C 2.447 178.822 176.300 0.125 0.000 1.067 163 M CA 2.300 57.736 55.300 0.225 0.000 1.116 163 M CB -1.664 31.252 32.600 0.527 0.000 1.348 163 M HN 0.395 nan 8.290 nan 0.000 0.407 164 A N -0.139 122.697 122.820 0.027 0.000 1.902 164 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 164 A C 2.145 179.652 177.584 -0.128 0.000 1.181 164 A CA 1.690 53.578 52.037 -0.247 0.000 0.623 164 A CB -0.735 18.292 19.000 0.046 0.000 0.818 164 A HN 0.624 nan 8.150 nan 0.000 0.443 165 Q N -2.356 117.473 119.800 0.048 0.000 2.230 165 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 165 Q C 1.868 177.995 176.000 0.212 0.000 0.963 165 Q CA 1.347 57.231 55.803 0.135 0.000 0.866 165 Q CB -0.271 28.572 28.738 0.175 0.000 0.931 165 Q HN 0.875 nan 8.270 nan 0.000 0.452 166 Y N -0.627 119.701 120.300 0.047 0.000 2.224 166 Y HA -0.275 4.275 4.550 -0.000 0.000 0.289 166 Y C 1.301 177.223 175.900 0.036 0.000 1.146 166 Y CA 1.589 59.684 58.100 -0.008 0.000 1.182 166 Y CB -0.028 38.312 38.460 -0.200 0.000 0.983 166 Y HN 0.092 nan 8.280 nan 0.000 0.524 167 Y N -1.363 118.837 120.300 -0.166 0.000 2.389 167 Y HA 0.146 4.696 4.550 -0.000 0.000 0.292 167 Y C 0.622 176.222 175.900 -0.500 0.000 1.117 167 Y CA -0.037 57.872 58.100 -0.319 0.000 1.195 167 Y CB 0.457 38.629 38.460 -0.479 0.000 1.076 167 Y HN -0.013 nan 8.280 nan 0.000 0.548 168 C N -0.170 118.829 119.300 -0.501 0.000 2.994 168 C HA 0.299 4.759 4.460 -0.000 0.000 0.305 168 C C -0.847 173.776 174.990 -0.613 0.000 1.251 168 C CA -1.674 56.903 59.018 -0.735 0.000 1.478 168 C CB 1.096 28.642 27.740 -0.323 0.000 1.922 168 C HN 0.248 nan 8.230 nan 0.000 0.472 169 N N 0.373 118.786 118.700 -0.479 0.000 2.497 169 N HA 0.456 5.196 4.740 -0.000 0.000 0.268 169 N C -0.837 174.620 175.510 -0.088 0.000 1.171 169 N CA -0.089 52.892 53.050 -0.115 0.000 0.948 169 N CB 0.534 38.981 38.487 -0.067 0.000 1.069 169 N HN 0.443 nan 8.380 nan 0.000 0.460 170 V N 3.265 123.165 119.914 -0.024 0.000 2.448 170 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 170 V C -0.085 176.006 176.094 -0.005 0.000 1.025 170 V CA -0.629 61.664 62.300 -0.011 0.000 0.859 170 V CB 1.040 32.877 31.823 0.023 0.000 0.988 170 V HN 0.573 nan 8.190 nan 0.000 0.431 171 I N 6.305 126.862 120.570 -0.022 0.000 2.476 171 I HA 0.353 4.523 4.170 -0.000 0.000 0.281 171 I C -2.683 173.432 176.117 -0.003 0.000 1.040 171 I CA -1.931 59.362 61.300 -0.011 0.000 1.094 171 I CB 2.581 40.569 38.000 -0.021 0.000 1.219 171 I HN 0.407 nan 8.210 nan 0.000 0.450 172 P HA 0.089 nan 4.420 nan 0.000 0.271 172 P C 0.631 177.951 177.300 0.033 0.000 1.233 172 P CA 0.010 63.129 63.100 0.030 0.000 0.764 172 P CB 1.289 33.011 31.700 0.037 0.000 0.825 173 V N 3.736 123.674 119.914 0.041 0.000 2.403 173 V HA 0.087 4.207 4.120 -0.000 0.000 0.239 173 V C 0.830 176.955 176.094 0.052 0.000 1.041 173 V CA 1.094 63.420 62.300 0.045 0.000 1.051 173 V CB -0.407 31.450 31.823 0.056 0.000 0.704 173 V HN 0.334 nan 8.190 nan 0.000 0.472 174 L N 0.088 121.349 121.223 0.063 0.000 2.431 174 L HA 0.541 4.881 4.340 -0.000 0.000 0.266 174 L C -0.654 176.268 176.870 0.088 0.000 0.978 174 L CA -0.380 54.505 54.840 0.076 0.000 0.822 174 L CB 2.090 44.191 42.059 0.070 0.000 1.310 174 L HN 0.169 nan 8.230 nan 0.000 0.409 175 E N 2.568 122.822 120.200 0.091 0.000 2.313 175 E HA 0.537 4.887 4.350 -0.000 0.000 0.276 175 E C -1.275 175.391 176.600 0.109 0.000 1.031 175 E CA -0.335 56.120 56.400 0.092 0.000 0.857 175 E CB 1.555 31.300 29.700 0.075 0.000 1.040 175 E HN 0.419 nan 8.360 nan 0.000 0.408 176 V N 5.979 125.969 119.914 0.128 0.000 2.483 176 V HA 0.342 4.462 4.120 -0.000 0.000 0.297 176 V C -2.185 174.016 176.094 0.179 0.000 1.027 176 V CA -1.842 60.548 62.300 0.150 0.000 0.855 176 V CB 1.504 33.437 31.823 0.185 0.000 0.995 176 V HN 0.647 nan 8.190 nan 0.000 0.424 177 P HA 0.323 nan 4.420 nan 0.000 0.281 177 P C -2.430 175.000 177.300 0.217 0.000 1.249 177 P CA -1.890 61.291 63.100 0.136 0.000 0.810 177 P CB 1.260 33.008 31.700 0.081 0.000 1.008 178 P HA -0.216 nan 4.420 nan 0.000 0.217 178 P C 1.688 179.148 177.300 0.267 0.000 1.151 178 P CA 2.131 65.385 63.100 0.257 0.000 0.849 178 P CB -0.426 31.351 31.700 0.128 0.000 0.787 179 S N -1.033 114.756 115.700 0.147 0.000 2.500 179 S HA -0.078 4.392 4.470 -0.000 0.000 0.239 179 S C 1.884 176.519 174.600 0.058 0.000 0.989 179 S CA 0.977 59.235 58.200 0.097 0.000 0.951 179 S CB -1.154 62.080 63.200 0.056 0.000 0.759 179 S HN 0.147 nan 8.310 nan 0.000 0.523 180 A N 0.116 122.936 122.820 0.000 0.000 2.206 180 A HA 0.434 4.754 4.320 -0.000 0.000 0.211 180 A C 0.314 177.652 177.584 -0.410 0.000 1.158 180 A CA 0.087 51.974 52.037 -0.250 0.000 0.761 180 A CB -0.387 18.351 19.000 -0.437 0.000 0.801 180 A HN 0.510 nan 8.150 nan 0.000 0.473 181 F N -1.612 118.375 119.950 0.061 0.000 2.538 181 F HA 0.532 5.059 4.527 -0.000 0.000 0.325 181 F C 0.195 176.044 175.800 0.081 0.000 1.066 181 F CA -0.627 57.415 58.000 0.069 0.000 0.946 181 F CB 2.067 41.089 39.000 0.037 0.000 1.199 181 F HN -0.299 nan 8.300 nan 0.000 0.473 182 T N 3.683 118.435 114.554 0.330 0.000 2.815 182 T HA 0.372 4.722 4.350 -0.000 0.000 0.289 182 T C -2.679 172.198 174.700 0.295 0.000 1.000 182 T CA -1.357 60.896 62.100 0.255 0.000 0.958 182 T CB 1.653 70.646 68.868 0.208 0.000 0.944 182 T HN 0.215 nan 8.240 nan 0.000 0.442 183 P HA 0.326 nan 4.420 nan 0.000 0.274 183 P C -2.848 174.533 177.300 0.134 0.000 1.256 183 P CA -1.872 61.310 63.100 0.136 0.000 0.795 183 P CB -0.214 31.540 31.700 0.090 0.000 1.038 184 P HA 0.270 nan 4.420 nan 0.000 0.276 184 P C -2.433 174.894 177.300 0.046 0.000 1.230 184 P CA -1.538 61.642 63.100 0.134 0.000 0.776 184 P CB -0.846 30.923 31.700 0.116 0.000 0.888 185 P HA 0.165 nan 4.420 nan 0.000 0.273 185 P C 0.874 178.155 177.300 -0.032 0.000 1.250 185 P CA -0.127 62.920 63.100 -0.089 0.000 0.793 185 P CB 0.514 32.087 31.700 -0.211 0.000 1.011 186 K N -0.298 120.076 120.400 -0.043 0.000 2.426 186 K HA 0.136 4.456 4.320 -0.000 0.000 0.193 186 K C 0.493 177.083 176.600 -0.016 0.000 1.028 186 K CA 0.419 56.694 56.287 -0.020 0.000 1.047 186 K CB -0.192 32.294 32.500 -0.022 0.000 0.821 186 K HN 0.398 nan 8.250 nan 0.000 0.513 187 V N -2.100 117.796 119.914 -0.030 0.000 3.074 187 V HA 0.442 4.562 4.120 -0.000 0.000 0.314 187 V C -0.339 175.755 176.094 -0.001 0.000 1.117 187 V CA -1.288 61.000 62.300 -0.019 0.000 1.014 187 V CB 2.139 33.940 31.823 -0.037 0.000 1.057 187 V HN -0.109 nan 8.190 nan 0.000 0.438 188 D N 1.540 121.951 120.400 0.019 0.000 2.362 188 D HA 0.500 5.139 4.640 -0.000 0.000 0.242 188 D C -0.047 176.279 176.300 0.044 0.000 1.132 188 D CA 0.348 54.376 54.000 0.047 0.000 0.907 188 D CB 1.575 42.403 40.800 0.046 0.000 1.195 188 D HN 0.764 nan 8.370 nan 0.000 0.429 189 S N -0.564 115.193 115.700 0.094 0.000 2.667 189 S HA 0.851 5.321 4.470 -0.000 0.000 0.292 189 S C -0.894 173.785 174.600 0.130 0.000 1.126 189 S CA -0.782 57.482 58.200 0.108 0.000 0.881 189 S CB 2.245 65.552 63.200 0.178 0.000 1.132 189 S HN 0.625 nan 8.310 nan 0.000 0.492 190 A N 0.693 123.590 122.820 0.128 0.000 2.589 190 A HA 0.678 4.998 4.320 -0.000 0.000 0.296 190 A C -1.464 176.197 177.584 0.129 0.000 1.062 190 A CA -0.560 51.547 52.037 0.117 0.000 0.686 190 A CB 0.933 19.983 19.000 0.084 0.000 1.282 190 A HN 0.572 nan 8.150 nan 0.000 0.404 191 V N 1.538 121.524 119.914 0.120 0.000 2.461 191 V HA 0.516 4.636 4.120 -0.000 0.000 0.275 191 V C 0.042 176.191 176.094 0.091 0.000 1.047 191 V CA -0.288 62.085 62.300 0.122 0.000 0.955 191 V CB 1.085 32.972 31.823 0.107 0.000 0.988 191 V HN 0.943 nan 8.190 nan 0.000 0.471 192 V N 6.822 126.787 119.914 0.086 0.000 2.656 192 V HA 0.597 4.717 4.120 -0.000 0.000 0.307 192 V C -0.151 175.907 176.094 -0.060 0.000 1.051 192 V CA -0.839 61.483 62.300 0.036 0.000 0.893 192 V CB 1.870 33.729 31.823 0.059 0.000 0.999 192 V HN 0.954 nan 8.190 nan 0.000 0.426 193 R N 5.320 125.736 120.500 -0.140 0.000 2.312 193 R HA 0.684 5.024 4.340 -0.000 0.000 0.311 193 R C -1.845 174.311 176.300 -0.239 0.000 1.004 193 R CA -0.559 55.317 56.100 -0.373 0.000 0.902 193 R CB 1.232 31.296 30.300 -0.393 0.000 1.073 193 R HN 0.688 nan 8.270 nan 0.000 0.457 194 L N 4.436 125.498 121.223 -0.269 0.000 2.341 194 L HA 0.465 4.805 4.340 -0.000 0.000 0.278 194 L C -0.959 175.815 176.870 -0.161 0.000 1.005 194 L CA -0.710 54.048 54.840 -0.136 0.000 0.818 194 L CB 2.254 44.316 42.059 0.005 0.000 1.259 194 L HN 0.314 nan 8.230 nan 0.000 0.418 195 V N 3.722 123.548 119.914 -0.147 0.000 2.419 195 V HA 0.384 4.504 4.120 -0.000 0.000 0.287 195 V C -2.330 173.650 176.094 -0.190 0.000 1.017 195 V CA -1.717 60.501 62.300 -0.136 0.000 0.844 195 V CB 1.690 33.450 31.823 -0.105 0.000 1.011 195 V HN 0.532 nan 8.190 nan 0.000 0.429 196 P HA 0.050 nan 4.420 nan 0.000 0.262 196 P C -0.066 177.135 177.300 -0.165 0.000 1.182 196 P CA 0.168 63.160 63.100 -0.180 0.000 0.761 196 P CB 0.145 31.817 31.700 -0.047 0.000 0.795 197 H N 2.152 121.192 119.070 -0.051 0.000 3.064 197 H HA -0.039 4.517 4.556 -0.000 0.000 0.329 197 H C 1.599 176.900 175.328 -0.044 0.000 1.020 197 H CA 0.452 56.459 56.048 -0.067 0.000 1.402 197 H CB 0.261 29.950 29.762 -0.122 0.000 1.379 197 H HN 0.493 nan 8.280 nan 0.000 0.594 198 A N 3.713 126.584 122.820 0.085 0.000 1.883 198 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 198 A C 1.033 178.638 177.584 0.034 0.000 1.186 198 A CA 1.509 53.573 52.037 0.044 0.000 0.624 198 A CB 0.083 19.099 19.000 0.026 0.000 0.822 198 A HN 0.616 nan 8.150 nan 0.000 0.444 199 T N -0.239 114.325 114.554 0.016 0.000 2.893 199 T HA 0.518 4.868 4.350 -0.000 0.000 0.293 199 T C -0.663 173.974 174.700 -0.105 0.000 1.027 199 T CA -0.546 61.537 62.100 -0.028 0.000 0.988 199 T CB 1.243 70.084 68.868 -0.045 0.000 1.043 199 T HN 0.164 nan 8.240 nan 0.000 0.461 200 M N 5.137 124.650 119.600 -0.145 0.000 2.252 200 M HA 0.193 4.673 4.480 -0.000 0.000 0.348 200 M C -1.236 174.838 176.300 -0.377 0.000 1.334 200 M CA -2.165 52.940 55.300 -0.325 0.000 1.071 200 M CB 0.525 32.940 32.600 -0.309 0.000 1.763 200 M HN 0.299 nan 8.290 nan 0.000 0.452 201 P HA -0.114 nan 4.420 nan 0.000 0.221 201 P C -0.379 176.535 177.300 -0.644 0.000 1.150 201 P CA 1.497 64.226 63.100 -0.619 0.000 0.800 201 P CB 0.165 31.404 31.700 -0.768 0.000 0.787 202 H N -0.595 118.404 119.070 -0.119 0.000 2.541 202 H HA 0.378 4.934 4.556 -0.000 0.000 0.246 202 H C -2.478 172.897 175.328 0.079 0.000 1.341 202 H CA -2.440 53.611 56.048 0.005 0.000 1.469 202 H CB 0.420 30.221 29.762 0.064 0.000 1.472 202 H HN 0.092 nan 8.280 nan 0.000 0.503 203 P HA -0.040 nan 4.420 nan 0.000 0.264 203 P C -0.094 177.334 177.300 0.214 0.000 1.183 203 P CA 0.082 63.271 63.100 0.148 0.000 0.763 203 P CB 0.994 32.737 31.700 0.071 0.000 0.807 204 V N 4.243 124.315 119.914 0.263 0.000 2.531 204 V HA 0.159 4.279 4.120 -0.000 0.000 0.301 204 V C 1.271 177.413 176.094 0.080 0.000 1.034 204 V CA -0.401 61.971 62.300 0.121 0.000 0.865 204 V CB 1.854 33.633 31.823 -0.074 0.000 0.995 204 V HN 0.424 nan 8.190 nan 0.000 0.424 205 K N 3.126 123.555 120.400 0.049 0.000 2.057 205 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 205 K C 0.532 177.148 176.600 0.026 0.000 1.049 205 K CA 1.734 58.044 56.287 0.039 0.000 0.931 205 K CB 0.107 32.622 32.500 0.025 0.000 0.714 205 K HN 0.681 nan 8.250 nan 0.000 0.440 206 D N -0.670 119.730 120.400 0.000 0.000 2.402 206 D HA 0.109 4.749 4.640 -0.000 0.000 0.252 206 D C 0.373 176.641 176.300 -0.054 0.000 1.294 206 D CA -0.329 53.666 54.000 -0.009 0.000 0.948 206 D CB 1.504 42.300 40.800 -0.006 0.000 1.202 206 D HN -0.125 nan 8.370 nan 0.000 0.561 207 V N 4.565 124.434 119.914 -0.075 0.000 2.594 207 V HA -0.201 3.919 4.120 -0.000 0.000 0.253 207 V C 2.392 178.427 176.094 -0.097 0.000 1.069 207 V CA 1.459 63.654 62.300 -0.176 0.000 1.082 207 V CB -0.502 31.209 31.823 -0.187 0.000 0.680 207 V HN 0.522 nan 8.190 nan 0.000 0.469 208 R N -0.134 120.345 120.500 -0.035 0.000 2.117 208 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 208 R C 2.193 178.473 176.300 -0.033 0.000 1.143 208 R CA 1.564 57.650 56.100 -0.025 0.000 0.968 208 R CB -0.650 29.642 30.300 -0.012 0.000 0.863 208 R HN 0.450 nan 8.270 nan 0.000 0.444 209 V N 1.122 121.017 119.914 -0.032 0.000 2.307 209 V HA -0.211 3.908 4.120 -0.000 0.000 0.245 209 V C 2.163 178.253 176.094 -0.006 0.000 1.045 209 V CA 1.492 63.787 62.300 -0.009 0.000 1.024 209 V CB -0.495 31.335 31.823 0.011 0.000 0.651 209 V HN 0.225 nan 8.190 nan 0.000 0.449 210 L N 0.342 121.529 121.223 -0.060 0.000 2.042 210 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 210 L C 2.644 179.469 176.870 -0.076 0.000 1.076 210 L CA 2.469 57.259 54.840 -0.084 0.000 0.749 210 L CB -0.748 41.165 42.059 -0.243 0.000 0.893 210 L HN 0.347 nan 8.230 nan 0.000 0.432 211 S N -0.825 114.827 115.700 -0.080 0.000 2.368 211 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 211 S C 2.329 176.895 174.600 -0.057 0.000 1.029 211 S CA 1.242 59.401 58.200 -0.069 0.000 0.988 211 S CB -0.415 62.748 63.200 -0.062 0.000 0.838 211 S HN 0.538 nan 8.310 nan 0.000 0.462 212 R N 0.755 121.234 120.500 -0.035 0.000 2.081 212 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 212 R C 2.407 178.712 176.300 0.009 0.000 1.131 212 R CA 1.890 57.980 56.100 -0.017 0.000 0.960 212 R CB -0.506 29.788 30.300 -0.009 0.000 0.856 212 R HN 0.753 nan 8.270 nan 0.000 0.436 213 I N -1.502 119.091 120.570 0.038 0.000 2.500 213 I HA -0.084 4.086 4.170 -0.000 0.000 0.252 213 I C 2.179 178.310 176.117 0.023 0.000 1.142 213 I CA 1.442 62.798 61.300 0.093 0.000 1.451 213 I CB -0.859 37.277 38.000 0.227 0.000 1.093 213 I HN 0.049 nan 8.210 nan 0.000 0.430 214 T N -1.104 113.410 114.554 -0.067 0.000 2.746 214 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 214 T C 1.854 176.585 174.700 0.052 0.000 1.039 214 T CA 2.020 64.050 62.100 -0.118 0.000 1.142 214 T CB -1.270 67.503 68.868 -0.157 0.000 0.866 214 T HN 0.372 nan 8.240 nan 0.000 0.444 215 T N 2.163 116.723 114.554 0.010 0.000 2.635 215 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 215 T C 1.954 176.676 174.700 0.036 0.000 1.040 215 T CA 1.905 64.014 62.100 0.016 0.000 1.156 215 T CB -0.402 68.448 68.868 -0.029 0.000 0.863 215 T HN 0.612 nan 8.240 nan 0.000 0.430 216 E N 0.740 120.950 120.200 0.017 0.000 2.072 216 E HA 0.016 4.366 4.350 -0.000 0.000 0.190 216 E C 2.631 179.228 176.600 -0.004 0.000 0.982 216 E CA 0.831 57.240 56.400 0.015 0.000 0.803 216 E CB -0.215 29.498 29.700 0.023 0.000 0.755 216 E HN 0.467 nan 8.360 nan 0.000 0.453 217 A N 0.828 123.618 122.820 -0.050 0.000 1.902 217 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 217 A C 1.791 179.209 177.584 -0.275 0.000 1.181 217 A CA 1.186 53.120 52.037 -0.172 0.000 0.623 217 A CB -0.720 18.144 19.000 -0.228 0.000 0.818 217 A HN 0.198 nan 8.150 nan 0.000 0.443 218 F N -0.099 119.842 119.950 -0.016 0.000 2.780 218 F HA 0.021 4.548 4.527 -0.000 0.000 0.299 218 F C 1.933 177.728 175.800 -0.008 0.000 1.146 218 F CA 0.265 58.252 58.000 -0.022 0.000 1.428 218 F CB -0.050 38.902 39.000 -0.079 0.000 1.115 218 F HN 0.164 nan 8.300 nan 0.000 0.583 219 N N 0.343 119.111 118.700 0.113 0.000 2.331 219 N HA -0.090 4.650 4.740 -0.000 0.000 0.180 219 N C 1.258 176.802 175.510 0.056 0.000 1.019 219 N CA 1.051 54.144 53.050 0.072 0.000 0.881 219 N CB -0.237 38.275 38.487 0.041 0.000 0.972 219 N HN 0.405 nan 8.380 nan 0.000 0.435 220 Q N 0.310 120.133 119.800 0.039 0.000 2.851 220 Q HA 0.321 4.661 4.340 -0.000 0.000 0.331 220 Q C 0.982 176.999 176.000 0.028 0.000 0.979 220 Q CA -0.440 55.380 55.803 0.029 0.000 0.955 220 Q CB -0.240 28.505 28.738 0.012 0.000 1.298 220 Q HN 0.176 nan 8.270 nan 0.000 0.432 221 R N -0.118 120.426 120.500 0.074 0.000 2.133 221 R HA -0.244 4.096 4.340 -0.000 0.000 0.247 221 R C 2.672 179.014 176.300 0.071 0.000 1.151 221 R CA 2.506 58.672 56.100 0.111 0.000 0.971 221 R CB 0.012 30.417 30.300 0.174 0.000 0.866 221 R HN 0.644 nan 8.270 nan 0.000 0.447 222 R N 0.519 121.051 120.500 0.053 0.000 2.210 222 R HA 0.074 4.414 4.340 -0.000 0.000 0.203 222 R C 1.157 177.468 176.300 0.019 0.000 1.010 222 R CA 1.334 57.457 56.100 0.039 0.000 1.008 222 R CB -0.790 29.532 30.300 0.036 0.000 0.923 222 R HN 0.311 nan 8.270 nan 0.000 0.469 223 K N 1.926 122.332 120.400 0.010 0.000 2.276 223 K HA 0.419 4.739 4.320 -0.000 0.000 0.283 223 K C 0.619 177.210 176.600 -0.015 0.000 1.044 223 K CA 0.091 56.378 56.287 -0.001 0.000 0.944 223 K CB -0.062 32.439 32.500 0.001 0.000 1.012 223 K HN 0.725 nan 8.250 nan 0.000 0.472 224 T N -0.073 114.471 114.554 -0.017 0.000 2.856 224 T HA 0.053 4.403 4.350 -0.000 0.000 0.329 224 T C 1.354 176.032 174.700 -0.037 0.000 1.094 224 T CA -0.494 61.588 62.100 -0.030 0.000 1.112 224 T CB 0.210 69.062 68.868 -0.028 0.000 1.009 224 T HN 0.378 nan 8.240 nan 0.000 0.550 225 I N 2.246 122.780 120.570 -0.059 0.000 2.264 225 I HA -0.166 4.003 4.170 -0.000 0.000 0.248 225 I C 3.301 179.409 176.117 -0.014 0.000 1.111 225 I CA 2.031 63.298 61.300 -0.056 0.000 1.382 225 I CB -2.191 35.732 38.000 -0.128 0.000 1.060 225 I HN 0.942 nan 8.210 nan 0.000 0.418 226 R N 2.420 122.907 120.500 -0.022 0.000 2.094 226 R HA -0.212 4.128 4.340 -0.000 0.000 0.239 226 R C 1.584 177.892 176.300 0.012 0.000 1.137 226 R CA 2.221 58.320 56.100 -0.001 0.000 0.943 226 R CB -2.055 28.238 30.300 -0.013 0.000 0.850 226 R HN 0.742 nan 8.270 nan 0.000 0.433 227 N N -0.961 117.741 118.700 0.004 0.000 2.280 227 N HA 0.072 4.812 4.740 -0.000 0.000 0.192 227 N C 1.349 176.864 175.510 0.009 0.000 1.109 227 N CA 0.850 53.904 53.050 0.007 0.000 0.855 227 N CB 0.672 39.161 38.487 0.002 0.000 0.974 227 N HN 0.392 nan 8.380 nan 0.000 0.482 228 S N 0.267 115.973 115.700 0.010 0.000 2.412 228 S HA 0.237 4.707 4.470 -0.000 0.000 0.223 228 S C 0.812 175.433 174.600 0.036 0.000 1.048 228 S CA 0.136 58.343 58.200 0.011 0.000 0.954 228 S CB -0.026 63.169 63.200 -0.009 0.000 0.840 228 S HN 0.282 nan 8.310 nan 0.000 0.503 229 L N 1.307 122.571 121.223 0.069 0.000 3.218 229 L HA 0.452 4.792 4.340 -0.000 0.000 0.279 229 L C 1.762 178.711 176.870 0.132 0.000 1.287 229 L CA -0.053 54.867 54.840 0.132 0.000 1.024 229 L CB 0.434 42.656 42.059 0.271 0.000 1.409 229 L HN 0.400 nan 8.230 nan 0.000 0.580 230 G N -0.099 108.743 108.800 0.070 0.000 2.470 230 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.220 230 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.220 230 G C 1.320 176.233 174.900 0.022 0.000 1.121 230 G CA 1.058 46.188 45.100 0.051 0.000 0.766 230 G HN 0.542 nan 8.290 nan 0.000 0.553 231 N N 0.244 118.946 118.700 0.004 0.000 2.494 231 N HA 0.265 5.005 4.740 -0.000 0.000 0.182 231 N C 2.046 177.510 175.510 -0.076 0.000 1.076 231 N CA 1.035 54.069 53.050 -0.027 0.000 0.908 231 N CB -0.191 38.282 38.487 -0.023 0.000 0.967 231 N HN 0.387 nan 8.380 nan 0.000 0.449 232 L N -2.496 118.657 121.223 -0.116 0.000 2.547 232 L HA 0.470 4.810 4.340 -0.000 0.000 0.218 232 L C -0.659 175.886 176.870 -0.542 0.000 1.048 232 L CA 0.165 54.789 54.840 -0.361 0.000 0.859 232 L CB 0.486 42.249 42.059 -0.493 0.000 1.128 232 L HN 0.202 nan 8.230 nan 0.000 0.483 233 F N 0.372 120.321 119.950 -0.001 0.000 2.507 233 F HA 0.324 4.850 4.527 -0.000 0.000 0.328 233 F C 0.648 176.420 175.800 -0.047 0.000 1.136 233 F CA -1.089 56.889 58.000 -0.036 0.000 0.930 233 F CB 1.600 40.559 39.000 -0.069 0.000 1.166 233 F HN -0.177 nan 8.300 nan 0.000 0.436 234 S N 1.186 116.950 115.700 0.107 0.000 2.614 234 S HA 0.307 4.777 4.470 -0.000 0.000 0.265 234 S C 1.062 175.678 174.600 0.026 0.000 1.303 234 S CA -0.783 57.445 58.200 0.047 0.000 1.000 234 S CB 1.307 64.522 63.200 0.025 0.000 0.935 234 S HN 0.421 nan 8.310 nan 0.000 0.551 235 V N 1.545 121.463 119.914 0.005 0.000 2.278 235 V HA -0.218 3.902 4.120 -0.000 0.000 0.251 235 V C 2.623 178.698 176.094 -0.032 0.000 1.062 235 V CA 2.487 64.777 62.300 -0.016 0.000 1.038 235 V CB -1.534 30.280 31.823 -0.015 0.000 0.646 235 V HN 0.878 nan 8.190 nan 0.000 0.447 236 E N 0.147 120.333 120.200 -0.024 0.000 2.051 236 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 236 E C 2.185 178.749 176.600 -0.061 0.000 0.991 236 E CA 1.374 57.756 56.400 -0.031 0.000 0.799 236 E CB -0.616 29.076 29.700 -0.013 0.000 0.748 236 E HN 0.398 nan 8.360 nan 0.000 0.449 237 V N 0.816 120.685 119.914 -0.075 0.000 2.287 237 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 237 V C 2.243 178.206 176.094 -0.219 0.000 1.053 237 V CA 1.695 63.882 62.300 -0.188 0.000 1.027 237 V CB -0.484 31.206 31.823 -0.222 0.000 0.646 237 V HN 0.256 nan 8.190 nan 0.000 0.447 238 L N -0.513 120.615 121.223 -0.159 0.000 2.046 238 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 238 L C 2.607 179.383 176.870 -0.156 0.000 1.077 238 L CA 2.043 56.765 54.840 -0.198 0.000 0.747 238 L CB -1.011 40.946 42.059 -0.170 0.000 0.896 238 L HN 0.361 nan 8.230 nan 0.000 0.432 239 T N -0.445 114.044 114.554 -0.109 0.000 2.788 239 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 239 T C 1.824 176.476 174.700 -0.080 0.000 1.044 239 T CA 1.290 63.340 62.100 -0.084 0.000 1.139 239 T CB -0.546 68.286 68.868 -0.059 0.000 0.867 239 T HN 0.561 nan 8.240 nan 0.000 0.454 240 G N 0.855 109.605 108.800 -0.084 0.000 2.470 240 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.220 240 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.220 240 G C 1.378 176.233 174.900 -0.075 0.000 1.121 240 G CA 0.337 45.396 45.100 -0.068 0.000 0.766 240 G HN 0.429 nan 8.290 nan 0.000 0.553 241 M N -0.041 119.489 119.600 -0.116 0.000 2.502 241 M HA 0.233 4.713 4.480 -0.000 0.000 0.243 241 M C 1.666 177.909 176.300 -0.095 0.000 1.130 241 M CA 0.649 55.885 55.300 -0.107 0.000 1.055 241 M CB 0.637 33.141 32.600 -0.161 0.000 1.457 241 M HN 0.326 nan 8.290 nan 0.000 0.488 242 G N 2.034 110.778 108.800 -0.093 0.000 2.132 242 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.228 242 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.228 242 G C -0.098 174.739 174.900 -0.104 0.000 1.000 242 G CA -0.341 44.710 45.100 -0.082 0.000 0.693 242 G HN 0.454 nan 8.290 nan 0.000 0.515 243 I N 0.804 121.293 120.570 -0.135 0.000 2.336 243 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 243 I C 0.042 176.079 176.117 -0.135 0.000 0.991 243 I CA -0.919 60.285 61.300 -0.160 0.000 1.227 243 I CB 1.390 39.250 38.000 -0.233 0.000 1.366 243 I HN -0.014 nan 8.210 nan 0.000 0.466 244 D N 9.334 129.664 120.400 -0.117 0.000 2.363 244 D HA 0.051 4.691 4.640 -0.000 0.000 0.263 244 D C -1.319 174.921 176.300 -0.100 0.000 1.258 244 D CA -1.823 52.121 54.000 -0.093 0.000 0.907 244 D CB 1.203 41.957 40.800 -0.077 0.000 1.107 244 D HN 0.277 nan 8.370 nan 0.000 0.495 245 P HA -0.093 nan 4.420 nan 0.000 0.223 245 P C 0.870 178.134 177.300 -0.061 0.000 1.151 245 P CA 0.608 63.662 63.100 -0.077 0.000 0.787 245 P CB 0.234 31.899 31.700 -0.058 0.000 0.788 246 A N -0.468 122.320 122.820 -0.052 0.000 2.014 246 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 246 A C 1.541 179.098 177.584 -0.044 0.000 1.163 246 A CA 0.216 52.229 52.037 -0.040 0.000 0.652 246 A CB -1.019 17.962 19.000 -0.032 0.000 0.808 246 A HN 0.152 nan 8.150 nan 0.000 0.449 247 M N 0.794 120.358 119.600 -0.060 0.000 2.248 247 M HA 0.013 4.493 4.480 -0.000 0.000 0.343 247 M C 0.214 176.480 176.300 -0.056 0.000 1.243 247 M CA 0.467 55.731 55.300 -0.060 0.000 1.025 247 M CB 0.298 32.846 32.600 -0.087 0.000 1.759 247 M HN 0.331 nan 8.290 nan 0.000 0.452 248 R N 1.912 122.393 120.500 -0.031 0.000 2.531 248 R HA 0.273 4.612 4.340 -0.000 0.000 0.273 248 R C 1.156 177.441 176.300 -0.024 0.000 1.070 248 R CA 0.145 56.234 56.100 -0.019 0.000 1.112 248 R CB 0.593 30.900 30.300 0.012 0.000 1.049 248 R HN 0.890 nan 8.270 nan 0.000 0.508 249 A N 2.330 125.117 122.820 -0.055 0.000 1.948 249 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 249 A C 1.787 179.392 177.584 0.035 0.000 1.177 249 A CA 2.109 54.068 52.037 -0.130 0.000 0.636 249 A CB -0.665 18.128 19.000 -0.346 0.000 0.815 249 A HN 0.935 nan 8.150 nan 0.000 0.449 250 E N 0.028 120.349 120.200 0.202 0.000 2.268 250 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 250 E C 1.250 178.067 176.600 0.362 0.000 0.995 250 E CA 1.380 58.075 56.400 0.493 0.000 0.836 250 E CB -0.591 29.333 29.700 0.373 0.000 0.763 250 E HN 0.838 nan 8.360 nan 0.000 0.491 251 N N 0.356 119.155 118.700 0.164 0.000 2.424 251 N HA 0.108 4.848 4.740 -0.000 0.000 0.178 251 N C -0.174 175.351 175.510 0.025 0.000 1.060 251 N CA -0.160 52.922 53.050 0.054 0.000 0.901 251 N CB 0.162 38.649 38.487 0.000 0.000 0.979 251 N HN 0.056 nan 8.380 nan 0.000 0.451 252 I N 1.766 122.363 120.570 0.046 0.000 2.533 252 I HA -0.050 4.120 4.170 -0.000 0.000 0.284 252 I C 0.879 177.027 176.117 0.050 0.000 1.109 252 I CA -0.169 61.051 61.300 -0.134 0.000 1.412 252 I CB 0.662 38.328 38.000 -0.556 0.000 1.396 252 I HN 0.112 nan 8.210 nan 0.000 0.543 253 S N 5.193 120.871 115.700 -0.035 0.000 2.589 253 S HA 0.141 4.611 4.470 -0.000 0.000 0.265 253 S C 1.276 175.983 174.600 0.179 0.000 1.342 253 S CA -0.792 57.444 58.200 0.061 0.000 1.005 253 S CB 1.035 64.215 63.200 -0.033 0.000 0.909 253 S HN 0.386 nan 8.310 nan 0.000 0.555 254 V N 2.122 122.171 119.914 0.224 0.000 2.343 254 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 254 V C 3.034 179.067 176.094 -0.102 0.000 1.051 254 V CA 2.275 64.688 62.300 0.187 0.000 1.036 254 V CB -1.914 30.008 31.823 0.165 0.000 0.654 254 V HN 1.029 nan 8.190 nan 0.000 0.451 255 A N -0.625 121.974 122.820 -0.369 0.000 1.917 255 A HA -0.348 3.972 4.320 -0.000 0.000 0.219 255 A C 2.184 179.647 177.584 -0.202 0.000 1.182 255 A CA 2.370 54.099 52.037 -0.513 0.000 0.633 255 A CB -0.520 18.281 19.000 -0.332 0.000 0.819 255 A HN 0.659 nan 8.150 nan 0.000 0.448 256 Q N -2.090 117.611 119.800 -0.165 0.000 2.083 256 Q HA -0.144 4.196 4.340 -0.000 0.000 0.198 256 Q C 1.962 177.833 176.000 -0.215 0.000 0.969 256 Q CA 1.513 57.191 55.803 -0.208 0.000 0.838 256 Q CB -0.294 28.274 28.738 -0.284 0.000 0.900 256 Q HN 0.796 nan 8.270 nan 0.000 0.436 257 Y N -0.060 120.193 120.300 -0.077 0.000 2.207 257 Y HA -0.289 4.261 4.550 -0.000 0.000 0.287 257 Y C 2.446 178.312 175.900 -0.055 0.000 1.156 257 Y CA 0.763 58.825 58.100 -0.063 0.000 1.182 257 Y CB -0.478 37.979 38.460 -0.004 0.000 0.979 257 Y HN 0.221 nan 8.280 nan 0.000 0.521 258 C N -0.046 119.307 119.300 0.090 0.000 2.457 258 C HA -0.172 4.288 4.460 -0.000 0.000 0.278 258 C C 2.665 177.691 174.990 0.060 0.000 1.309 258 C CA 1.172 60.229 59.018 0.065 0.000 1.735 258 C CB -1.210 26.591 27.740 0.101 0.000 1.992 258 C HN 0.653 nan 8.230 nan 0.000 0.493 259 Q N 0.177 119.989 119.800 0.020 0.000 2.172 259 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 259 Q C 1.930 177.968 176.000 0.064 0.000 0.964 259 Q CA 1.327 57.153 55.803 0.038 0.000 0.855 259 Q CB -0.396 28.346 28.738 0.007 0.000 0.918 259 Q HN 0.583 nan 8.270 nan 0.000 0.444 260 M N 1.065 120.655 119.600 -0.017 0.000 2.132 260 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 260 M C 2.432 178.911 176.300 0.299 0.000 1.065 260 M CA 1.656 56.943 55.300 -0.022 0.000 1.122 260 M CB -0.323 32.054 32.600 -0.371 0.000 1.365 260 M HN 0.437 nan 8.290 nan 0.000 0.411 261 A N 0.570 123.510 122.820 0.200 0.000 1.883 261 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 261 A C 1.930 179.603 177.584 0.148 0.000 1.186 261 A CA 1.912 54.052 52.037 0.172 0.000 0.624 261 A CB -0.901 18.133 19.000 0.057 0.000 0.822 261 A HN 0.477 nan 8.150 nan 0.000 0.444 262 N N -1.554 117.223 118.700 0.129 0.000 2.166 262 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 262 N C 1.602 177.189 175.510 0.128 0.000 1.019 262 N CA 1.680 54.794 53.050 0.106 0.000 0.856 262 N CB -0.532 38.017 38.487 0.102 0.000 0.993 262 N HN 0.675 nan 8.380 nan 0.000 0.426 263 Y N 1.045 121.410 120.300 0.109 0.000 2.128 263 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 263 Y C 2.170 178.132 175.900 0.103 0.000 1.154 263 Y CA 1.261 59.438 58.100 0.127 0.000 1.149 263 Y CB -0.318 38.271 38.460 0.215 0.000 0.976 263 Y HN -0.044 nan 8.280 nan 0.000 0.505 264 L N 0.062 121.413 121.223 0.212 0.000 2.141 264 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 264 L C 2.517 179.349 176.870 -0.064 0.000 1.094 264 L CA 1.905 56.767 54.840 0.036 0.000 0.763 264 L CB -1.432 40.666 42.059 0.065 0.000 0.908 264 L HN 0.375 nan 8.230 nan 0.000 0.437 265 A N -1.361 121.442 122.820 -0.028 0.000 1.970 265 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 265 A C 2.120 179.655 177.584 -0.080 0.000 1.170 265 A CA 1.090 53.102 52.037 -0.042 0.000 0.645 265 A CB -0.314 18.679 19.000 -0.011 0.000 0.816 265 A HN 0.497 nan 8.150 nan 0.000 0.447 266 E N -0.281 119.844 120.200 -0.125 0.000 2.371 266 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 266 E C 0.807 177.282 176.600 -0.210 0.000 1.012 266 E CA 0.288 56.600 56.400 -0.147 0.000 0.860 266 E CB 0.081 29.701 29.700 -0.134 0.000 0.811 266 E HN 0.627 nan 8.360 nan 0.000 0.502 267 N N -0.049 118.473 118.700 -0.298 0.000 2.014 267 N HA 0.333 5.073 4.740 -0.000 0.000 0.135 267 N C -0.083 175.327 175.510 -0.167 0.000 1.468 267 N CA -0.123 52.763 53.050 -0.274 0.000 1.088 267 N CB 0.159 38.369 38.487 -0.461 0.000 1.197 267 N HN -0.051 nan 8.380 nan 0.000 0.312 268 A N 0.000 122.730 122.820 -0.149 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 268 A CA 0.000 51.977 52.037 -0.099 0.000 0.836 268 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486