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 1okz_1_A DATA FIRST_RESID 73 DATA SEQUENCE QPRKKRPEDF KFGKILGEGS FSTVVLAREL ATSREYAIKI LEKRHIIKEN DATA SEQUENCE KVPYVTRERD VMSRLDHPFF VKLYFTFQDD EKLYFGLSYA KNGELLKYIR DATA SEQUENCE KIGSFDETCT RFYTAEIVSA LEYLHGKGII HRDLKPENIL LNEDMHIQIT DATA SEQUENCE DFGTAKVLXX XXXXXXXNXF VGTAQYVSPE LLTEKSACKS SDLWALGCII DATA SEQUENCE YQLVAGLPPF RAGNEYLIFQ KIIKLEYDFP EKFFPKARDL VEKLLVLDAT DATA SEQUENCE KRLGCEEMEG YGPLKAHPFF ESVTWENLHQ QTPPKLT 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 73 Q HA 0.000 nan 4.340 nan 0.000 0.214 73 Q C 0.000 176.016 176.000 0.026 0.000 1.003 73 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 73 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 74 P HA 0.664 nan 4.420 nan 0.000 0.272 74 P C 0.185 177.483 177.300 -0.004 0.000 1.254 74 P CA 0.175 63.279 63.100 0.007 0.000 0.795 74 P CB 0.124 31.829 31.700 0.008 0.000 1.022 75 R N 0.708 121.188 120.500 -0.032 0.000 2.641 75 R HA 0.195 4.535 4.340 -0.000 0.000 0.269 75 R C 0.383 176.651 176.300 -0.053 0.000 1.074 75 R CA -0.413 55.662 56.100 -0.042 0.000 1.133 75 R CB -0.546 29.715 30.300 -0.065 0.000 1.029 75 R HN 0.490 nan 8.270 nan 0.000 0.488 76 K N 2.014 122.394 120.400 -0.033 0.000 2.484 76 K HA 0.027 4.347 4.320 -0.000 0.000 0.280 76 K C -0.210 176.301 176.600 -0.147 0.000 1.013 76 K CA 0.644 56.918 56.287 -0.021 0.000 1.029 76 K CB 0.425 32.939 32.500 0.024 0.000 0.902 76 K HN 0.652 nan 8.250 nan 0.000 0.481 77 K N 3.608 123.871 120.400 -0.228 0.000 2.107 77 K HA 0.337 4.657 4.320 -0.000 0.000 0.251 77 K C -0.026 176.027 176.600 -0.913 0.000 1.012 77 K CA -0.469 55.508 56.287 -0.517 0.000 0.920 77 K CB 0.905 33.031 32.500 -0.623 0.000 1.033 77 K HN 0.706 nan 8.250 nan 0.000 0.478 78 R N -0.589 119.334 120.500 -0.962 0.000 2.781 78 R HA 0.296 4.636 4.340 -0.000 0.000 0.269 78 R C -2.622 173.321 176.300 -0.595 0.000 1.025 78 R CA -1.850 53.657 56.100 -0.988 0.000 0.914 78 R CB 0.273 30.326 30.300 -0.411 0.000 1.236 78 R HN 0.119 nan 8.270 nan 0.000 0.465 79 P HA -0.221 nan 4.420 nan 0.000 0.216 79 P C 0.213 177.661 177.300 0.246 0.000 1.154 79 P CA 1.468 64.680 63.100 0.187 0.000 0.865 79 P CB 0.139 31.910 31.700 0.117 0.000 0.789 80 E N -0.873 119.352 120.200 0.042 0.000 2.333 80 E HA -0.141 4.208 4.350 -0.000 0.000 0.198 80 E C 1.207 177.751 176.600 -0.095 0.000 1.007 80 E CA 0.910 57.313 56.400 0.005 0.000 0.845 80 E CB -0.935 28.739 29.700 -0.042 0.000 0.766 80 E HN 0.376 nan 8.360 nan 0.000 0.507 81 D N -0.778 119.479 120.400 -0.237 0.000 2.355 81 D HA 0.025 4.665 4.640 -0.000 0.000 0.218 81 D C -0.198 175.646 176.300 -0.760 0.000 1.004 81 D CA 0.443 54.122 54.000 -0.534 0.000 0.880 81 D CB 0.134 40.455 40.800 -0.797 0.000 0.911 81 D HN 0.125 nan 8.370 nan 0.000 0.528 82 F N 0.043 119.886 119.950 -0.178 0.000 2.598 82 F HA 0.361 4.888 4.527 -0.000 0.000 0.327 82 F C 0.655 176.328 175.800 -0.212 0.000 1.057 82 F CA -1.135 56.699 58.000 -0.277 0.000 0.957 82 F CB 1.750 40.382 39.000 -0.614 0.000 1.278 82 F HN -0.526 nan 8.300 nan 0.000 0.484 83 K N 2.478 122.872 120.400 -0.009 0.000 2.521 83 K HA 0.356 4.676 4.320 -0.000 0.000 0.248 83 K C -1.555 175.048 176.600 0.005 0.000 0.978 83 K CA -0.319 55.998 56.287 0.049 0.000 0.947 83 K CB 0.362 32.886 32.500 0.041 0.000 1.165 83 K HN 0.449 nan 8.250 nan 0.000 0.445 84 F N 1.041 121.080 119.950 0.149 0.000 2.459 84 F HA 0.295 4.822 4.527 -0.000 0.000 0.346 84 F C 1.522 177.366 175.800 0.073 0.000 1.128 84 F CA 0.610 58.677 58.000 0.112 0.000 1.268 84 F CB 1.005 40.069 39.000 0.108 0.000 1.161 84 F HN 0.614 nan 8.300 nan 0.000 0.583 85 G N 1.117 110.041 108.800 0.206 0.000 3.302 85 G HA2 0.327 4.287 3.960 -0.000 0.000 0.170 85 G HA3 0.327 4.287 3.960 -0.000 0.000 0.170 85 G C -0.831 174.133 174.900 0.107 0.000 1.119 85 G CA -0.867 44.305 45.100 0.121 0.000 0.826 85 G HN 0.595 nan 8.290 nan 0.000 0.646 86 K N -0.102 120.337 120.400 0.066 0.000 2.276 86 K HA 0.258 4.578 4.320 -0.000 0.000 0.259 86 K C -0.504 176.132 176.600 0.060 0.000 1.001 86 K CA -0.149 56.173 56.287 0.058 0.000 0.927 86 K CB 0.999 33.528 32.500 0.049 0.000 0.969 86 K HN 0.252 nan 8.250 nan 0.000 0.490 87 I N 3.332 123.935 120.570 0.054 0.000 2.416 87 I HA -0.038 4.132 4.170 -0.000 0.000 0.288 87 I C 1.151 177.301 176.117 0.054 0.000 1.051 87 I CA -0.316 61.014 61.300 0.050 0.000 1.375 87 I CB 0.782 38.804 38.000 0.036 0.000 1.407 87 I HN 0.616 nan 8.210 nan 0.000 0.516 88 L N 5.876 127.137 121.223 0.063 0.000 2.354 88 L HA 0.339 4.679 4.340 -0.000 0.000 0.212 88 L C 0.984 177.898 176.870 0.074 0.000 1.091 88 L CA 0.137 55.028 54.840 0.085 0.000 0.828 88 L CB -0.145 41.984 42.059 0.117 0.000 0.973 88 L HN 0.778 nan 8.230 nan 0.000 0.461 89 G N -0.640 108.194 108.800 0.057 0.000 2.466 89 G HA2 0.421 4.381 3.960 -0.000 0.000 0.291 89 G HA3 0.421 4.381 3.960 -0.000 0.000 0.291 89 G C -1.787 173.126 174.900 0.023 0.000 1.460 89 G CA -0.566 44.559 45.100 0.042 0.000 0.791 89 G HN -0.085 nan 8.290 nan 0.000 0.505 90 E N -1.015 119.189 120.200 0.007 0.000 2.266 90 E HA 0.632 4.981 4.350 -0.000 0.000 0.268 90 E C 0.070 176.649 176.600 -0.035 0.000 0.879 90 E CA -0.787 55.604 56.400 -0.014 0.000 0.762 90 E CB 2.580 32.270 29.700 -0.017 0.000 1.199 90 E HN 0.736 nan 8.360 nan 0.000 0.422 91 G N -0.103 108.658 108.800 -0.065 0.000 3.016 91 G HA2 0.271 4.231 3.960 -0.000 0.000 0.270 91 G HA3 0.271 4.231 3.960 -0.000 0.000 0.270 91 G C 0.689 175.458 174.900 -0.219 0.000 1.352 91 G CA -0.314 44.712 45.100 -0.124 0.000 1.060 91 G HN 0.495 nan 8.290 nan 0.000 0.538 92 S N -0.802 114.629 115.700 -0.450 0.000 2.368 92 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 92 S C 1.235 175.454 174.600 -0.635 0.000 1.029 92 S CA 1.147 58.941 58.200 -0.677 0.000 0.988 92 S CB -0.362 62.130 63.200 -1.180 0.000 0.838 92 S HN 0.427 nan 8.310 nan 0.000 0.462 93 F N 2.416 122.326 119.950 -0.067 0.000 2.708 93 F HA 0.543 5.070 4.527 -0.000 0.000 0.300 93 F C 0.778 176.525 175.800 -0.089 0.000 1.118 93 F CA -0.412 57.508 58.000 -0.133 0.000 1.307 93 F CB 0.183 39.028 39.000 -0.258 0.000 0.986 93 F HN 0.308 nan 8.300 nan 0.000 0.522 94 S N -1.048 114.647 115.700 -0.008 0.000 2.611 94 S HA 0.743 5.212 4.470 -0.000 0.000 0.268 94 S C -0.891 173.680 174.600 -0.049 0.000 1.156 94 S CA -0.592 57.584 58.200 -0.039 0.000 0.817 94 S CB 2.133 65.303 63.200 -0.051 0.000 1.122 94 S HN -0.089 nan 8.310 nan 0.000 0.466 95 T N 1.349 115.864 114.554 -0.065 0.000 2.916 95 T HA 0.619 4.969 4.350 -0.000 0.000 0.298 95 T C -1.181 173.503 174.700 -0.027 0.000 1.031 95 T CA -0.558 61.519 62.100 -0.040 0.000 0.993 95 T CB 1.556 70.397 68.868 -0.044 0.000 1.045 95 T HN 0.746 nan 8.240 nan 0.000 0.454 96 V N 3.774 123.696 119.914 0.012 0.000 2.370 96 V HA 0.668 4.788 4.120 -0.000 0.000 0.283 96 V C 0.067 176.198 176.094 0.062 0.000 1.023 96 V CA -0.759 61.568 62.300 0.045 0.000 0.857 96 V CB 1.234 33.100 31.823 0.072 0.000 0.985 96 V HN 0.793 nan 8.190 nan 0.000 0.443 97 V N 3.872 123.840 119.914 0.091 0.000 2.680 97 V HA 0.725 4.845 4.120 -0.000 0.000 0.309 97 V C -0.656 175.495 176.094 0.094 0.000 1.052 97 V CA -1.090 61.282 62.300 0.119 0.000 0.908 97 V CB 1.830 33.777 31.823 0.207 0.000 1.001 97 V HN 0.657 nan 8.190 nan 0.000 0.431 98 L N 4.539 125.770 121.223 0.013 0.000 2.360 98 L HA 0.817 5.157 4.340 -0.000 0.000 0.276 98 L C 0.309 177.151 176.870 -0.045 0.000 1.121 98 L CA 0.577 55.340 54.840 -0.128 0.000 0.845 98 L CB 0.334 42.234 42.059 -0.264 0.000 1.143 98 L HN 1.225 nan 8.230 nan 0.000 0.452 99 A N 6.002 128.776 122.820 -0.077 0.000 2.435 99 A HA 0.754 5.074 4.320 -0.000 0.000 0.304 99 A C -0.836 176.775 177.584 0.045 0.000 1.064 99 A CA -0.824 51.150 52.037 -0.105 0.000 0.727 99 A CB 1.165 19.900 19.000 -0.440 0.000 1.284 99 A HN 0.728 nan 8.150 nan 0.000 0.415 100 R N 1.421 121.964 120.500 0.072 0.000 2.387 100 R HA 0.347 4.687 4.340 -0.000 0.000 0.314 100 R C -0.506 175.895 176.300 0.168 0.000 0.958 100 R CA -0.330 55.839 56.100 0.115 0.000 0.846 100 R CB 1.031 31.353 30.300 0.037 0.000 1.147 100 R HN 0.885 nan 8.270 nan 0.000 0.447 101 E N 4.778 125.104 120.200 0.210 0.000 2.299 101 E HA -0.009 4.341 4.350 -0.000 0.000 0.272 101 E C 0.630 177.143 176.600 -0.145 0.000 1.043 101 E CA -0.157 56.176 56.400 -0.112 0.000 0.895 101 E CB 0.770 30.446 29.700 -0.041 0.000 1.011 101 E HN 0.677 nan 8.360 nan 0.000 0.432 102 L N 4.308 125.396 121.223 -0.226 0.000 1.989 102 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 102 L C 2.381 179.176 176.870 -0.125 0.000 1.071 102 L CA 1.590 56.343 54.840 -0.145 0.000 0.749 102 L CB -0.555 41.414 42.059 -0.150 0.000 0.890 102 L HN 0.696 nan 8.230 nan 0.000 0.431 103 A N -0.582 122.140 122.820 -0.163 0.000 2.070 103 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 103 A C 2.203 179.741 177.584 -0.077 0.000 1.159 103 A CA 2.112 54.078 52.037 -0.118 0.000 0.656 103 A CB -0.630 18.286 19.000 -0.140 0.000 0.800 103 A HN 0.584 nan 8.150 nan 0.000 0.453 104 T N -7.389 107.126 114.554 -0.065 0.000 2.969 104 T HA 0.292 4.642 4.350 -0.000 0.000 0.258 104 T C 0.789 175.479 174.700 -0.017 0.000 0.962 104 T CA 1.173 63.258 62.100 -0.025 0.000 0.903 104 T CB 0.314 69.187 68.868 0.007 0.000 1.177 104 T HN 0.996 nan 8.240 nan 0.000 0.511 105 S N 0.398 116.086 115.700 -0.021 0.000 2.857 105 S HA -0.185 4.285 4.470 -0.000 0.000 0.268 105 S C 0.246 174.837 174.600 -0.015 0.000 1.297 105 S CA 0.497 58.689 58.200 -0.013 0.000 1.280 105 S CB -1.561 61.632 63.200 -0.012 0.000 1.562 105 S HN 0.824 nan 8.310 nan 0.000 0.661 106 R N 1.661 122.148 120.500 -0.022 0.000 2.543 106 R HA 0.354 4.694 4.340 -0.000 0.000 0.277 106 R C 0.162 176.369 176.300 -0.155 0.000 1.074 106 R CA 0.214 56.238 56.100 -0.128 0.000 1.076 106 R CB 0.378 30.542 30.300 -0.227 0.000 0.993 106 R HN 0.479 nan 8.270 nan 0.000 0.459 107 E N 2.301 122.368 120.200 -0.221 0.000 2.174 107 E HA 0.186 4.536 4.350 -0.000 0.000 0.282 107 E C -1.123 175.296 176.600 -0.301 0.000 0.992 107 E CA -0.236 56.076 56.400 -0.146 0.000 0.803 107 E CB 1.026 30.711 29.700 -0.026 0.000 1.090 107 E HN 0.367 nan 8.360 nan 0.000 0.396 108 Y N 0.157 120.477 120.300 0.032 0.000 2.536 108 Y HA 0.489 5.039 4.550 -0.000 0.000 0.347 108 Y C -0.120 175.756 175.900 -0.040 0.000 1.000 108 Y CA -1.110 57.012 58.100 0.036 0.000 1.051 108 Y CB 1.935 40.455 38.460 0.101 0.000 1.259 108 Y HN 0.525 nan 8.280 nan 0.000 0.468 109 A N 3.827 126.774 122.820 0.212 0.000 2.260 109 A HA 0.645 4.965 4.320 -0.000 0.000 0.312 109 A C -0.768 176.896 177.584 0.134 0.000 1.321 109 A CA -0.447 51.668 52.037 0.130 0.000 0.928 109 A CB -0.495 18.639 19.000 0.224 0.000 1.158 109 A HN 0.692 nan 8.150 nan 0.000 0.542 110 I N 2.828 123.460 120.570 0.104 0.000 2.312 110 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 110 I C 0.440 176.602 176.117 0.076 0.000 1.008 110 I CA -0.409 60.951 61.300 0.099 0.000 1.226 110 I CB 1.486 39.575 38.000 0.148 0.000 1.371 110 I HN 0.632 nan 8.210 nan 0.000 0.468 111 K N 7.775 128.194 120.400 0.032 0.000 2.312 111 K HA 0.481 4.800 4.320 -0.000 0.000 0.287 111 K C -0.855 175.584 176.600 -0.268 0.000 1.062 111 K CA -0.275 55.973 56.287 -0.064 0.000 0.934 111 K CB 0.634 33.129 32.500 -0.009 0.000 1.027 111 K HN 0.545 nan 8.250 nan 0.000 0.478 112 I N 5.794 126.203 120.570 -0.269 0.000 2.404 112 I HA 0.312 4.482 4.170 -0.000 0.000 0.293 112 I C -0.965 174.924 176.117 -0.379 0.000 0.992 112 I CA -1.142 59.888 61.300 -0.450 0.000 1.149 112 I CB 1.340 39.103 38.000 -0.395 0.000 1.315 112 I HN 0.401 nan 8.210 nan 0.000 0.446 113 L N 5.374 126.324 121.223 -0.455 0.000 2.401 113 L HA 0.439 4.779 4.340 -0.000 0.000 0.266 113 L C -0.180 176.556 176.870 -0.224 0.000 0.991 113 L CA -0.473 54.202 54.840 -0.275 0.000 0.818 113 L CB 1.786 43.680 42.059 -0.275 0.000 1.321 113 L HN 0.502 nan 8.230 nan 0.000 0.413 114 E N 2.061 122.207 120.200 -0.090 0.000 2.130 114 E HA 0.163 4.512 4.350 -0.000 0.000 0.284 114 E C 0.303 176.895 176.600 -0.013 0.000 1.018 114 E CA -0.232 56.142 56.400 -0.043 0.000 0.817 114 E CB 0.961 30.678 29.700 0.027 0.000 1.078 114 E HN 0.518 nan 8.360 nan 0.000 0.396 115 K N 2.878 123.261 120.400 -0.029 0.000 2.113 115 K HA -0.285 4.034 4.320 -0.000 0.000 0.208 115 K C 2.391 179.000 176.600 0.015 0.000 1.047 115 K CA 2.035 58.316 56.287 -0.010 0.000 0.928 115 K CB -0.071 32.431 32.500 0.003 0.000 0.716 115 K HN 0.489 nan 8.250 nan 0.000 0.446 116 R N 0.621 121.141 120.500 0.035 0.000 2.066 116 R HA -0.155 4.184 4.340 -0.000 0.000 0.232 116 R C 1.869 178.227 176.300 0.097 0.000 1.131 116 R CA 2.029 58.159 56.100 0.050 0.000 0.955 116 R CB -1.786 28.539 30.300 0.041 0.000 0.851 116 R HN 0.546 nan 8.270 nan 0.000 0.432 117 H N -0.395 118.670 119.070 -0.007 0.000 2.422 117 H HA 0.034 4.590 4.556 -0.000 0.000 0.298 117 H C 2.099 177.416 175.328 -0.019 0.000 1.098 117 H CA 1.434 57.488 56.048 0.009 0.000 1.315 117 H CB -0.001 29.785 29.762 0.039 0.000 1.382 117 H HN 0.435 nan 8.280 nan 0.000 0.523 118 I N 0.337 120.879 120.570 -0.048 0.000 2.286 118 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 118 I C 2.264 178.309 176.117 -0.119 0.000 1.104 118 I CA 0.840 62.031 61.300 -0.181 0.000 1.397 118 I CB -0.056 37.864 38.000 -0.132 0.000 1.072 118 I HN 0.301 nan 8.210 nan 0.000 0.417 119 I N 1.193 121.739 120.570 -0.041 0.000 2.202 119 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 119 I C 3.075 179.185 176.117 -0.011 0.000 1.091 119 I CA 1.573 62.859 61.300 -0.023 0.000 1.368 119 I CB -0.616 37.382 38.000 -0.002 0.000 1.058 119 I HN 0.155 nan 8.210 nan 0.000 0.410 120 K N 0.268 120.680 120.400 0.021 0.000 2.147 120 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 120 K C 1.742 178.359 176.600 0.029 0.000 1.049 120 K CA 1.435 57.748 56.287 0.042 0.000 0.936 120 K CB -0.515 32.038 32.500 0.088 0.000 0.722 120 K HN 0.304 nan 8.250 nan 0.000 0.446 121 E N 0.132 120.321 120.200 -0.017 0.000 2.463 121 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 121 E C -0.586 175.954 176.600 -0.100 0.000 1.041 121 E CA -0.121 56.240 56.400 -0.065 0.000 0.879 121 E CB -0.115 29.484 29.700 -0.169 0.000 0.997 121 E HN 0.646 nan 8.360 nan 0.000 0.478 122 N N 1.329 119.987 118.700 -0.069 0.000 2.696 122 N HA -0.161 4.579 4.740 -0.000 0.000 0.256 122 N C 0.304 175.797 175.510 -0.029 0.000 1.031 122 N CA 0.446 53.473 53.050 -0.038 0.000 0.730 122 N CB -0.440 38.047 38.487 0.001 0.000 0.894 122 N HN 0.007 nan 8.380 nan 0.000 0.544 123 K N -0.643 119.690 120.400 -0.111 0.000 2.374 123 K HA 0.273 4.593 4.320 -0.000 0.000 0.202 123 K C 1.365 177.961 176.600 -0.007 0.000 1.040 123 K CA -0.002 56.239 56.287 -0.076 0.000 1.085 123 K CB 0.461 32.651 32.500 -0.516 0.000 0.873 123 K HN 0.186 nan 8.250 nan 0.000 0.539 124 V N 2.183 122.072 119.914 -0.041 0.000 2.317 124 V HA -0.213 3.907 4.120 -0.000 0.000 0.251 124 V C -0.887 175.184 176.094 -0.039 0.000 1.065 124 V CA 2.044 64.325 62.300 -0.030 0.000 1.049 124 V CB -1.143 30.660 31.823 -0.033 0.000 0.651 124 V HN 0.163 nan 8.190 nan 0.000 0.450 125 P HA -0.101 nan 4.420 nan 0.000 0.217 125 P C 1.292 178.485 177.300 -0.179 0.000 1.151 125 P CA 1.306 64.292 63.100 -0.190 0.000 0.828 125 P CB -0.085 31.413 31.700 -0.335 0.000 0.788 126 Y N -0.900 119.354 120.300 -0.076 0.000 2.200 126 Y HA -0.136 4.414 4.550 -0.000 0.000 0.290 126 Y C 2.376 178.259 175.900 -0.029 0.000 1.137 126 Y CA 0.956 59.013 58.100 -0.072 0.000 1.163 126 Y CB -1.477 36.917 38.460 -0.109 0.000 0.988 126 Y HN -0.260 nan 8.280 nan 0.000 0.518 127 V N -0.909 119.092 119.914 0.145 0.000 2.427 127 V HA -0.265 3.854 4.120 -0.000 0.000 0.248 127 V C 2.156 178.334 176.094 0.140 0.000 1.051 127 V CA 2.289 64.684 62.300 0.159 0.000 1.048 127 V CB -1.041 30.856 31.823 0.123 0.000 0.666 127 V HN 0.432 nan 8.190 nan 0.000 0.456 128 T N -0.284 114.309 114.554 0.066 0.000 2.708 128 T HA -0.248 4.102 4.350 -0.000 0.000 0.266 128 T C 2.059 176.749 174.700 -0.017 0.000 1.037 128 T CA 1.896 64.006 62.100 0.017 0.000 1.146 128 T CB -0.263 68.596 68.868 -0.015 0.000 0.865 128 T HN 0.388 nan 8.240 nan 0.000 0.435 129 R N 0.862 121.351 120.500 -0.018 0.000 2.081 129 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 129 R C 2.447 178.737 176.300 -0.017 0.000 1.131 129 R CA 1.655 57.736 56.100 -0.032 0.000 0.960 129 R CB -0.162 30.116 30.300 -0.037 0.000 0.856 129 R HN 0.517 nan 8.270 nan 0.000 0.436 130 E N 0.394 120.616 120.200 0.036 0.000 2.058 130 E HA -0.277 4.072 4.350 -0.000 0.000 0.194 130 E C 2.134 178.696 176.600 -0.062 0.000 0.997 130 E CA 1.425 57.862 56.400 0.061 0.000 0.801 130 E CB -0.087 29.713 29.700 0.166 0.000 0.746 130 E HN 0.271 nan 8.360 nan 0.000 0.450 131 R N 0.221 120.634 120.500 -0.145 0.000 2.096 131 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 131 R C 1.491 177.638 176.300 -0.256 0.000 1.127 131 R CA 1.997 57.875 56.100 -0.369 0.000 0.968 131 R CB -0.062 29.965 30.300 -0.456 0.000 0.861 131 R HN 0.151 nan 8.270 nan 0.000 0.440 132 D N -0.221 120.080 120.400 -0.165 0.000 2.144 132 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 132 D C 1.871 178.071 176.300 -0.167 0.000 0.978 132 D CA 0.991 54.905 54.000 -0.143 0.000 0.833 132 D CB 0.007 40.746 40.800 -0.102 0.000 0.961 132 D HN 0.059 nan 8.370 nan 0.000 0.470 133 V N 0.526 120.335 119.914 -0.176 0.000 2.379 133 V HA -0.176 3.943 4.120 -0.000 0.000 0.245 133 V C 2.333 178.203 176.094 -0.374 0.000 1.044 133 V CA 1.217 63.371 62.300 -0.243 0.000 1.036 133 V CB -0.317 31.386 31.823 -0.199 0.000 0.664 133 V HN 0.237 nan 8.190 nan 0.000 0.453 134 M N 0.609 119.989 119.600 -0.367 0.000 2.229 134 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 134 M C 2.328 178.455 176.300 -0.288 0.000 1.063 134 M CA 1.935 57.003 55.300 -0.387 0.000 1.114 134 M CB -0.562 31.872 32.600 -0.276 0.000 1.387 134 M HN 0.577 nan 8.290 nan 0.000 0.420 135 S N 0.171 115.722 115.700 -0.247 0.000 2.507 135 S HA -0.051 4.418 4.470 -0.000 0.000 0.235 135 S C 1.657 176.159 174.600 -0.164 0.000 0.988 135 S CA 0.564 58.649 58.200 -0.192 0.000 0.944 135 S CB -0.328 62.774 63.200 -0.165 0.000 0.762 135 S HN 0.504 nan 8.310 nan 0.000 0.526 136 R N 0.148 120.535 120.500 -0.188 0.000 2.312 136 R HA 0.390 4.730 4.340 -0.000 0.000 0.205 136 R C -0.205 176.015 176.300 -0.135 0.000 0.904 136 R CA -0.103 55.905 56.100 -0.153 0.000 1.052 136 R CB 0.012 30.213 30.300 -0.165 0.000 1.014 136 R HN 0.373 nan 8.270 nan 0.000 0.503 137 L N 1.859 122.971 121.223 -0.186 0.000 2.361 137 L HA 0.132 4.472 4.340 -0.000 0.000 0.278 137 L C -0.284 176.562 176.870 -0.041 0.000 1.113 137 L CA 0.079 54.847 54.840 -0.120 0.000 0.849 137 L CB 0.596 42.498 42.059 -0.262 0.000 1.155 137 L HN -0.061 nan 8.230 nan 0.000 0.452 138 D N 2.374 122.810 120.400 0.061 0.000 2.735 138 D HA 0.198 4.838 4.640 -0.000 0.000 0.291 138 D C -0.939 175.268 176.300 -0.155 0.000 1.205 138 D CA -0.156 53.823 54.000 -0.035 0.000 0.777 138 D CB 0.276 41.070 40.800 -0.010 0.000 1.234 138 D HN 0.393 nan 8.370 nan 0.000 0.520 139 H N 1.222 120.107 119.070 -0.308 0.000 3.038 139 H HA 0.284 4.840 4.556 -0.000 0.000 0.362 139 H C -2.215 172.930 175.328 -0.304 0.000 1.167 139 H CA -1.397 54.355 56.048 -0.494 0.000 1.197 139 H CB 2.571 31.764 29.762 -0.950 0.000 1.840 139 H HN -0.026 nan 8.280 nan 0.000 0.540 140 P HA -0.087 nan 4.420 nan 0.000 0.222 140 P C 0.742 178.023 177.300 -0.031 0.000 1.147 140 P CA 0.822 63.635 63.100 -0.478 0.000 0.790 140 P CB 0.081 31.102 31.700 -1.131 0.000 0.780 141 F N -1.351 118.755 119.950 0.260 0.000 2.692 141 F HA 0.327 4.854 4.527 -0.000 0.000 0.303 141 F C 0.790 176.419 175.800 -0.285 0.000 1.114 141 F CA -0.724 57.248 58.000 -0.047 0.000 1.361 141 F CB -0.729 38.158 39.000 -0.188 0.000 1.063 141 F HN -0.235 nan 8.300 nan 0.000 0.550 142 F N -1.789 118.325 119.950 0.273 0.000 2.588 142 F HA 0.468 4.995 4.527 -0.000 0.000 0.314 142 F C 0.106 176.009 175.800 0.173 0.000 1.069 142 F CA -1.667 56.473 58.000 0.234 0.000 0.931 142 F CB 1.173 40.290 39.000 0.195 0.000 1.260 142 F HN -0.440 nan 8.300 nan 0.000 0.465 143 V N 2.634 122.816 119.914 0.446 0.000 3.032 143 V HA 0.171 4.291 4.120 -0.000 0.000 0.307 143 V C -0.491 175.698 176.094 0.159 0.000 1.097 143 V CA 0.053 62.530 62.300 0.294 0.000 1.191 143 V CB 1.140 33.162 31.823 0.331 0.000 0.964 143 V HN 0.755 nan 8.190 nan 0.000 0.494 144 K N 5.882 126.331 120.400 0.082 0.000 2.324 144 K HA 0.500 4.820 4.320 -0.000 0.000 0.253 144 K C -1.258 175.246 176.600 -0.160 0.000 0.932 144 K CA -0.491 55.718 56.287 -0.130 0.000 0.799 144 K CB 1.584 33.902 32.500 -0.303 0.000 1.154 144 K HN 0.702 nan 8.250 nan 0.000 0.425 145 L N 6.546 127.633 121.223 -0.227 0.000 2.255 145 L HA 0.326 4.666 4.340 -0.000 0.000 0.289 145 L C -0.617 176.114 176.870 -0.231 0.000 1.046 145 L CA -0.420 54.314 54.840 -0.176 0.000 0.816 145 L CB 0.431 42.370 42.059 -0.200 0.000 1.197 145 L HN 0.916 nan 8.230 nan 0.000 0.427 146 Y N 5.625 125.801 120.300 -0.205 0.000 2.436 146 Y HA 0.116 4.665 4.550 -0.000 0.000 0.288 146 Y C 0.177 176.055 175.900 -0.037 0.000 1.112 146 Y CA 0.187 58.218 58.100 -0.115 0.000 1.220 146 Y CB 0.261 38.678 38.460 -0.072 0.000 1.073 146 Y HN 0.607 nan 8.280 nan 0.000 0.552 147 F N -2.845 117.218 119.950 0.188 0.000 2.858 147 F HA 0.649 5.176 4.527 -0.000 0.000 0.319 147 F C -0.905 174.993 175.800 0.164 0.000 1.166 147 F CA -1.517 56.581 58.000 0.162 0.000 0.899 147 F CB 0.936 40.057 39.000 0.201 0.000 1.332 147 F HN -0.264 nan 8.300 nan 0.000 0.461 148 T N -0.665 114.189 114.554 0.501 0.000 2.868 148 T HA 0.885 5.235 4.350 -0.000 0.000 0.306 148 T C -1.312 173.695 174.700 0.511 0.000 1.224 148 T CA -0.652 61.682 62.100 0.389 0.000 1.012 148 T CB 2.441 71.456 68.868 0.244 0.000 1.221 148 T HN 1.765 nan 8.240 nan 0.000 0.499 149 F N -1.427 118.760 119.950 0.394 0.000 2.926 149 F HA 0.779 5.305 4.527 -0.000 0.000 0.321 149 F C -1.834 174.182 175.800 0.360 0.000 1.168 149 F CA -1.272 56.898 58.000 0.282 0.000 0.890 149 F CB 1.190 40.297 39.000 0.178 0.000 1.357 149 F HN 0.953 nan 8.300 nan 0.000 0.468 150 Q N 0.176 120.311 119.800 0.559 0.000 2.472 150 Q HA 0.614 4.954 4.340 -0.000 0.000 0.281 150 Q C -2.318 173.927 176.000 0.410 0.000 0.997 150 Q CA -0.965 55.126 55.803 0.480 0.000 0.828 150 Q CB 3.142 32.043 28.738 0.272 0.000 1.443 150 Q HN 0.734 nan 8.270 nan 0.000 0.390 151 D N -0.047 120.593 120.400 0.400 0.000 2.668 151 D HA 0.246 4.886 4.640 -0.000 0.000 0.249 151 D C 0.039 176.447 176.300 0.180 0.000 1.150 151 D CA -0.413 53.743 54.000 0.260 0.000 1.090 151 D CB 0.276 41.236 40.800 0.266 0.000 1.244 151 D HN 0.449 nan 8.370 nan 0.000 0.636 152 D N -0.869 119.608 120.400 0.128 0.000 2.182 152 D HA -0.111 4.528 4.640 -0.000 0.000 0.201 152 D C 0.921 177.266 176.300 0.075 0.000 0.986 152 D CA 1.401 55.454 54.000 0.089 0.000 0.847 152 D CB 0.134 40.974 40.800 0.067 0.000 0.942 152 D HN 0.512 nan 8.370 nan 0.000 0.467 153 E N -0.671 119.576 120.200 0.078 0.000 2.485 153 E HA 0.203 4.553 4.350 -0.000 0.000 0.213 153 E C 0.145 176.749 176.600 0.006 0.000 0.923 153 E CA 0.118 56.543 56.400 0.041 0.000 1.054 153 E CB 0.756 30.473 29.700 0.029 0.000 1.077 153 E HN 0.021 nan 8.360 nan 0.000 0.509 154 K N 0.593 121.002 120.400 0.014 0.000 2.385 154 K HA 0.547 4.867 4.320 -0.000 0.000 0.248 154 K C -0.935 175.553 176.600 -0.187 0.000 0.955 154 K CA -0.654 55.537 56.287 -0.160 0.000 0.816 154 K CB 2.293 34.573 32.500 -0.366 0.000 1.250 154 K HN -0.126 nan 8.250 nan 0.000 0.434 155 L N 2.200 123.196 121.223 -0.378 0.000 2.322 155 L HA 0.491 4.831 4.340 -0.000 0.000 0.279 155 L C -1.144 175.303 176.870 -0.706 0.000 1.036 155 L CA -0.898 53.745 54.840 -0.328 0.000 0.807 155 L CB 0.632 42.501 42.059 -0.317 0.000 1.226 155 L HN 0.515 nan 8.230 nan 0.000 0.433 156 Y N 1.847 121.894 120.300 -0.422 0.000 2.361 156 Y HA 0.507 5.057 4.550 -0.000 0.000 0.337 156 Y C -0.608 175.157 175.900 -0.225 0.000 0.965 156 Y CA -0.661 57.114 58.100 -0.543 0.000 1.091 156 Y CB 1.620 39.410 38.460 -1.117 0.000 1.182 156 Y HN 0.210 nan 8.280 nan 0.000 0.450 157 F N 1.495 121.367 119.950 -0.129 0.000 2.426 157 F HA 0.573 5.100 4.527 -0.000 0.000 0.348 157 F C 0.676 176.355 175.800 -0.202 0.000 1.124 157 F CA -2.078 55.843 58.000 -0.132 0.000 1.008 157 F CB 1.782 40.737 39.000 -0.075 0.000 1.139 157 F HN 0.601 nan 8.300 nan 0.000 0.452 158 G N 5.169 113.789 108.800 -0.300 0.000 2.356 158 G HA2 0.550 4.510 3.960 -0.000 0.000 0.300 158 G HA3 0.550 4.510 3.960 -0.000 0.000 0.300 158 G C -0.634 174.065 174.900 -0.336 0.000 1.107 158 G CA -0.332 44.287 45.100 -0.802 0.000 0.960 158 G HN 0.517 nan 8.290 nan 0.000 0.418 159 L N 1.784 123.029 121.223 0.036 0.000 2.313 159 L HA 0.519 4.859 4.340 -0.000 0.000 0.268 159 L C 0.857 177.996 176.870 0.448 0.000 1.010 159 L CA -1.115 53.878 54.840 0.254 0.000 0.814 159 L CB 1.992 44.184 42.059 0.222 0.000 1.304 159 L HN 0.569 nan 8.230 nan 0.000 0.441 160 S N -0.312 115.704 115.700 0.527 0.000 2.562 160 S HA 0.145 4.615 4.470 -0.000 0.000 0.281 160 S C -0.705 174.125 174.600 0.384 0.000 1.333 160 S CA -0.362 58.147 58.200 0.515 0.000 1.052 160 S CB 0.413 63.896 63.200 0.472 0.000 0.884 160 S HN 0.418 nan 8.310 nan 0.000 0.506 161 Y N 2.055 122.446 120.300 0.151 0.000 2.341 161 Y HA 0.516 5.066 4.550 -0.000 0.000 0.340 161 Y C -0.148 175.822 175.900 0.116 0.000 0.997 161 Y CA -1.803 56.367 58.100 0.117 0.000 1.149 161 Y CB 0.404 38.902 38.460 0.064 0.000 1.171 161 Y HN 0.913 nan 8.280 nan 0.000 0.494 162 A N 6.160 128.955 122.820 -0.041 0.000 2.582 162 A HA 0.544 4.864 4.320 -0.000 0.000 0.336 162 A C 1.228 178.535 177.584 -0.462 0.000 1.445 162 A CA -0.031 51.903 52.037 -0.171 0.000 0.997 162 A CB -0.322 18.700 19.000 0.036 0.000 1.148 162 A HN 1.030 nan 8.150 nan 0.000 0.514 163 K N 1.584 121.499 120.400 -0.808 0.000 2.160 163 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 163 K C 1.072 177.570 176.600 -0.170 0.000 1.047 163 K CA 2.137 58.001 56.287 -0.706 0.000 0.930 163 K CB -0.717 31.507 32.500 -0.461 0.000 0.720 163 K HN 0.721 nan 8.250 nan 0.000 0.450 164 N N -0.097 118.567 118.700 -0.060 0.000 2.461 164 N HA 0.133 4.873 4.740 -0.000 0.000 0.188 164 N C 1.177 176.780 175.510 0.156 0.000 1.134 164 N CA 0.822 53.930 53.050 0.097 0.000 0.878 164 N CB 0.245 38.823 38.487 0.151 0.000 0.972 164 N HN 0.709 nan 8.380 nan 0.000 0.456 165 G N 1.446 110.304 108.800 0.096 0.000 2.601 165 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.252 165 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.252 165 G C -0.635 174.342 174.900 0.129 0.000 1.294 165 G CA -0.431 44.736 45.100 0.111 0.000 0.912 165 G HN 0.371 nan 8.290 nan 0.000 0.574 166 E N 0.140 120.398 120.200 0.097 0.000 2.384 166 E HA 0.283 4.633 4.350 -0.000 0.000 0.266 166 E C 1.467 178.155 176.600 0.147 0.000 1.012 166 E CA -0.106 56.346 56.400 0.087 0.000 0.901 166 E CB 1.228 30.956 29.700 0.046 0.000 0.967 166 E HN 0.572 nan 8.360 nan 0.000 0.435 167 L N 4.577 125.867 121.223 0.112 0.000 2.083 167 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 167 L C 1.914 178.868 176.870 0.140 0.000 1.083 167 L CA 1.438 56.360 54.840 0.137 0.000 0.752 167 L CB -0.440 41.611 42.059 -0.013 0.000 0.899 167 L HN 0.675 nan 8.230 nan 0.000 0.433 168 L N 0.030 121.285 121.223 0.053 0.000 2.129 168 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 168 L C 2.536 179.426 176.870 0.034 0.000 1.087 168 L CA 2.122 56.981 54.840 0.033 0.000 0.757 168 L CB -0.827 41.244 42.059 0.020 0.000 0.896 168 L HN 0.440 nan 8.230 nan 0.000 0.434 169 K N -1.597 118.804 120.400 0.001 0.000 2.026 169 K HA -0.233 4.086 4.320 -0.000 0.000 0.208 169 K C 2.115 178.602 176.600 -0.188 0.000 1.048 169 K CA 2.029 58.238 56.287 -0.130 0.000 0.929 169 K CB -0.384 31.964 32.500 -0.252 0.000 0.713 169 K HN 0.408 nan 8.250 nan 0.000 0.439 170 Y N 0.955 121.291 120.300 0.061 0.000 2.293 170 Y HA -0.102 4.447 4.550 -0.000 0.000 0.291 170 Y C 2.076 178.105 175.900 0.215 0.000 1.137 170 Y CA 1.007 59.169 58.100 0.104 0.000 1.202 170 Y CB -0.124 38.393 38.460 0.094 0.000 0.990 170 Y HN 0.025 nan 8.280 nan 0.000 0.537 171 I N -0.175 120.592 120.570 0.327 0.000 2.163 171 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 171 I C 2.362 178.572 176.117 0.154 0.000 1.085 171 I CA 1.540 62.982 61.300 0.237 0.000 1.347 171 I CB -0.389 37.624 38.000 0.021 0.000 1.044 171 I HN 0.187 nan 8.210 nan 0.000 0.408 172 R N 0.961 121.509 120.500 0.080 0.000 2.075 172 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 172 R C 2.715 179.037 176.300 0.037 0.000 1.126 172 R CA 1.734 57.859 56.100 0.042 0.000 0.963 172 R CB -0.571 29.734 30.300 0.009 0.000 0.858 172 R HN 0.345 nan 8.270 nan 0.000 0.435 173 K N 1.782 122.192 120.400 0.016 0.000 2.032 173 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 173 K C 1.870 178.496 176.600 0.044 0.000 1.048 173 K CA 1.986 58.274 56.287 0.002 0.000 0.927 173 K CB -1.048 31.422 32.500 -0.050 0.000 0.712 173 K HN 0.569 nan 8.250 nan 0.000 0.441 174 I N -4.405 116.222 120.570 0.094 0.000 3.904 174 I HA 0.480 4.649 4.170 -0.000 0.000 0.333 174 I C 1.505 177.688 176.117 0.109 0.000 1.361 174 I CA 0.555 61.909 61.300 0.090 0.000 1.116 174 I CB 0.245 38.290 38.000 0.076 0.000 1.028 174 I HN 0.430 nan 8.210 nan 0.000 0.398 175 G N 2.266 111.130 108.800 0.107 0.000 3.548 175 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.224 175 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.224 175 G C 0.348 175.316 174.900 0.112 0.000 1.351 175 G CA 0.516 45.669 45.100 0.088 0.000 0.905 175 G HN 1.092 nan 8.290 nan 0.000 0.561 176 S N -0.646 115.159 115.700 0.174 0.000 2.587 176 S HA 0.723 5.192 4.470 -0.000 0.000 0.269 176 S C -1.008 173.848 174.600 0.426 0.000 1.154 176 S CA -0.834 57.491 58.200 0.208 0.000 0.824 176 S CB 1.659 64.895 63.200 0.061 0.000 1.118 176 S HN 0.876 nan 8.310 nan 0.000 0.462 177 F N 2.584 122.576 119.950 0.070 0.000 2.379 177 F HA 0.475 5.002 4.527 -0.000 0.000 0.332 177 F C 1.059 176.971 175.800 0.187 0.000 1.096 177 F CA -1.277 56.793 58.000 0.117 0.000 1.105 177 F CB 0.783 39.868 39.000 0.143 0.000 1.189 177 F HN 0.852 nan 8.300 nan 0.000 0.515 178 D N 0.202 120.774 120.400 0.287 0.000 2.356 178 D HA 0.017 4.657 4.640 -0.000 0.000 0.258 178 D C 0.922 177.294 176.300 0.121 0.000 1.279 178 D CA -0.162 53.982 54.000 0.240 0.000 1.016 178 D CB 0.242 41.083 40.800 0.067 0.000 1.107 178 D HN 0.652 nan 8.370 nan 0.000 0.544 179 E N -1.489 118.504 120.200 -0.346 0.000 2.107 179 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 179 E C 1.766 178.240 176.600 -0.210 0.000 0.982 179 E CA 1.156 57.180 56.400 -0.628 0.000 0.809 179 E CB -0.015 29.086 29.700 -0.999 0.000 0.756 179 E HN 0.553 nan 8.360 nan 0.000 0.459 180 T N -0.057 114.405 114.554 -0.154 0.000 2.746 180 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 180 T C 2.012 176.709 174.700 -0.006 0.000 1.039 180 T CA 1.186 63.222 62.100 -0.107 0.000 1.142 180 T CB -0.350 68.447 68.868 -0.119 0.000 0.866 180 T HN 0.315 nan 8.240 nan 0.000 0.444 181 C N 1.484 120.821 119.300 0.063 0.000 2.466 181 C HA -0.012 4.448 4.460 -0.000 0.000 0.278 181 C C 3.099 178.384 174.990 0.493 0.000 1.288 181 C CA 0.676 59.825 59.018 0.218 0.000 1.722 181 C CB -1.352 26.424 27.740 0.061 0.000 2.017 181 C HN 0.572 nan 8.230 nan 0.000 0.488 182 T N 0.675 115.513 114.554 0.473 0.000 2.684 182 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 182 T C 2.025 176.973 174.700 0.413 0.000 1.036 182 T CA 1.576 63.973 62.100 0.496 0.000 1.148 182 T CB -0.324 68.831 68.868 0.478 0.000 0.863 182 T HN 0.567 nan 8.240 nan 0.000 0.436 183 R N -0.176 120.459 120.500 0.226 0.000 2.083 183 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 183 R C 2.286 178.604 176.300 0.029 0.000 1.137 183 R CA 1.582 57.655 56.100 -0.045 0.000 0.951 183 R CB -0.545 29.488 30.300 -0.444 0.000 0.851 183 R HN 0.398 nan 8.270 nan 0.000 0.434 184 F N 0.331 120.205 119.950 -0.128 0.000 2.102 184 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 184 F C 1.620 177.241 175.800 -0.299 0.000 1.105 184 F CA 1.556 59.390 58.000 -0.278 0.000 1.239 184 F CB -0.413 38.333 39.000 -0.423 0.000 0.991 184 F HN 0.035 nan 8.300 nan 0.000 0.474 185 Y N 0.177 120.531 120.300 0.090 0.000 2.314 185 Y HA -0.131 4.419 4.550 -0.000 0.000 0.293 185 Y C 2.660 178.528 175.900 -0.053 0.000 1.129 185 Y CA 1.695 59.792 58.100 -0.005 0.000 1.201 185 Y CB -1.210 37.382 38.460 0.221 0.000 0.999 185 Y HN 0.011 nan 8.280 nan 0.000 0.541 186 T N -0.479 114.198 114.554 0.207 0.000 2.857 186 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 186 T C 2.244 177.046 174.700 0.171 0.000 1.048 186 T CA 1.109 63.371 62.100 0.271 0.000 1.139 186 T CB -0.478 68.700 68.868 0.517 0.000 0.874 186 T HN 0.398 nan 8.240 nan 0.000 0.455 187 A N 1.831 124.644 122.820 -0.011 0.000 1.902 187 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 187 A C 2.225 179.689 177.584 -0.199 0.000 1.181 187 A CA 1.441 53.294 52.037 -0.307 0.000 0.623 187 A CB -0.452 18.079 19.000 -0.781 0.000 0.818 187 A HN 0.523 nan 8.150 nan 0.000 0.443 188 E N -0.244 119.696 120.200 -0.433 0.000 2.077 188 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 188 E C 1.969 178.338 176.600 -0.385 0.000 0.989 188 E CA 1.337 57.361 56.400 -0.626 0.000 0.800 188 E CB -0.346 28.717 29.700 -1.062 0.000 0.746 188 E HN 0.730 nan 8.360 nan 0.000 0.452 189 I N 0.893 121.334 120.570 -0.215 0.000 2.226 189 I HA -0.236 3.933 4.170 -0.000 0.000 0.245 189 I C 2.498 178.617 176.117 0.004 0.000 1.100 189 I CA 0.725 61.958 61.300 -0.112 0.000 1.374 189 I CB -0.317 37.664 38.000 -0.032 0.000 1.057 189 I HN -0.046 nan 8.210 nan 0.000 0.413 190 V N 0.116 120.090 119.914 0.101 0.000 2.295 190 V HA -0.318 3.801 4.120 -0.000 0.000 0.246 190 V C 2.659 178.806 176.094 0.088 0.000 1.049 190 V CA 2.338 64.739 62.300 0.169 0.000 1.024 190 V CB -0.550 31.402 31.823 0.214 0.000 0.648 190 V HN 0.475 nan 8.190 nan 0.000 0.447 191 S N -0.446 115.361 115.700 0.179 0.000 2.400 191 S HA -0.183 4.287 4.470 -0.000 0.000 0.232 191 S C 2.057 176.715 174.600 0.097 0.000 1.025 191 S CA 1.654 59.965 58.200 0.186 0.000 0.993 191 S CB -0.268 63.198 63.200 0.443 0.000 0.808 191 S HN 0.619 nan 8.310 nan 0.000 0.478 192 A N 1.360 124.236 122.820 0.094 0.000 1.897 192 A HA 0.152 4.472 4.320 -0.000 0.000 0.215 192 A C 2.193 179.877 177.584 0.167 0.000 1.181 192 A CA 1.169 53.217 52.037 0.018 0.000 0.620 192 A CB -0.719 18.096 19.000 -0.309 0.000 0.821 192 A HN 0.561 nan 8.150 nan 0.000 0.443 193 L N -0.596 120.635 121.223 0.013 0.000 2.083 193 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 193 L C 2.656 179.291 176.870 -0.391 0.000 1.083 193 L CA 1.825 56.576 54.840 -0.148 0.000 0.752 193 L CB -0.589 41.406 42.059 -0.107 0.000 0.899 193 L HN 0.636 nan 8.230 nan 0.000 0.433 194 E N 0.049 119.868 120.200 -0.634 0.000 2.085 194 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 194 E C 2.225 178.603 176.600 -0.371 0.000 0.994 194 E CA 1.611 57.348 56.400 -1.104 0.000 0.801 194 E CB -0.229 28.833 29.700 -1.064 0.000 0.743 194 E HN 0.495 nan 8.360 nan 0.000 0.453 195 Y N 0.577 120.727 120.300 -0.251 0.000 2.242 195 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 195 Y C 2.014 177.854 175.900 -0.099 0.000 1.137 195 Y CA 1.326 59.349 58.100 -0.128 0.000 1.181 195 Y CB -0.211 38.164 38.460 -0.142 0.000 0.989 195 Y HN 0.162 nan 8.280 nan 0.000 0.527 196 L N -0.008 121.167 121.223 -0.080 0.000 2.027 196 L HA -0.195 4.144 4.340 -0.000 0.000 0.206 196 L C 2.278 179.125 176.870 -0.039 0.000 1.074 196 L CA 2.140 56.879 54.840 -0.168 0.000 0.745 196 L CB -1.002 41.102 42.059 0.075 0.000 0.898 196 L HN 0.347 nan 8.230 nan 0.000 0.433 197 H N -1.676 117.373 119.070 -0.035 0.000 2.491 197 H HA -0.035 4.521 4.556 -0.000 0.000 0.290 197 H C 2.002 177.302 175.328 -0.048 0.000 1.050 197 H CA 0.396 56.455 56.048 0.019 0.000 1.309 197 H CB -0.072 29.798 29.762 0.179 0.000 1.392 197 H HN 0.539 nan 8.280 nan 0.000 0.554 198 G N 1.040 109.828 108.800 -0.020 0.000 2.443 198 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 198 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 198 G C 1.282 176.104 174.900 -0.130 0.000 1.131 198 G CA 0.290 45.344 45.100 -0.077 0.000 0.775 198 G HN 0.323 nan 8.290 nan 0.000 0.547 199 K N 0.263 120.532 120.400 -0.218 0.000 2.469 199 K HA 0.296 4.616 4.320 -0.000 0.000 0.201 199 K C 1.278 177.805 176.600 -0.122 0.000 1.028 199 K CA 0.237 56.397 56.287 -0.212 0.000 1.170 199 K CB 0.382 32.677 32.500 -0.341 0.000 0.874 199 K HN 0.226 nan 8.250 nan 0.000 0.507 200 G N 2.156 110.918 108.800 -0.063 0.000 2.305 200 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.287 200 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.287 200 G C -0.057 174.829 174.900 -0.023 0.000 1.036 200 G CA 0.158 45.237 45.100 -0.035 0.000 0.887 200 G HN 0.321 nan 8.290 nan 0.000 0.505 201 I N 0.527 121.103 120.570 0.010 0.000 2.474 201 I HA 0.641 4.810 4.170 -0.000 0.000 0.294 201 I C 0.617 176.839 176.117 0.175 0.000 1.005 201 I CA -1.411 59.916 61.300 0.046 0.000 1.113 201 I CB 1.817 39.809 38.000 -0.014 0.000 1.289 201 I HN 0.251 nan 8.210 nan 0.000 0.436 202 I N 1.512 122.180 120.570 0.163 0.000 2.545 202 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 202 I C 0.615 176.885 176.117 0.255 0.000 1.040 202 I CA -0.623 60.825 61.300 0.247 0.000 1.068 202 I CB 2.049 40.131 38.000 0.136 0.000 1.251 202 I HN 0.643 nan 8.210 nan 0.000 0.424 203 H N 6.287 125.490 119.070 0.223 0.000 2.307 203 H HA 0.058 4.613 4.556 -0.000 0.000 0.303 203 H C 0.768 176.148 175.328 0.086 0.000 1.073 203 H CA 2.286 58.395 56.048 0.103 0.000 1.338 203 H CB 0.397 30.192 29.762 0.055 0.000 1.389 203 H HN 0.814 nan 8.280 nan 0.000 0.503 204 R N -0.545 120.174 120.500 0.364 0.000 3.840 204 R HA -0.174 4.166 4.340 -0.000 0.000 0.464 204 R C -0.521 176.055 176.300 0.461 0.000 0.986 204 R CA 1.105 57.416 56.100 0.352 0.000 1.305 204 R CB -1.569 28.918 30.300 0.311 0.000 1.950 204 R HN 0.367 nan 8.270 nan 0.000 0.526 205 D N 0.035 120.762 120.400 0.545 0.000 3.279 205 D HA 0.129 4.769 4.640 -0.000 0.000 0.336 205 D C -0.975 175.428 176.300 0.170 0.000 1.512 205 D CA -0.389 53.861 54.000 0.417 0.000 0.754 205 D CB 0.288 41.354 40.800 0.443 0.000 1.278 205 D HN 0.034 nan 8.370 nan 0.000 0.553 206 L N 2.101 123.293 121.223 -0.053 0.000 2.416 206 L HA 0.388 4.728 4.340 -0.000 0.000 0.272 206 L C 0.077 176.742 176.870 -0.341 0.000 1.161 206 L CA 0.838 55.450 54.840 -0.380 0.000 0.845 206 L CB 0.099 41.999 42.059 -0.266 0.000 1.119 206 L HN 0.248 nan 8.230 nan 0.000 0.464 207 K N 2.488 122.639 120.400 -0.416 0.000 2.711 207 K HA 0.377 4.697 4.320 -0.000 0.000 0.294 207 K C -2.834 173.551 176.600 -0.359 0.000 1.037 207 K CA -1.330 54.578 56.287 -0.631 0.000 0.858 207 K CB 0.526 32.523 32.500 -0.838 0.000 1.521 207 K HN 0.071 nan 8.250 nan 0.000 0.386 208 P HA -0.115 nan 4.420 nan 0.000 0.222 208 P C 0.161 177.412 177.300 -0.081 0.000 1.147 208 P CA 1.274 64.288 63.100 -0.143 0.000 0.790 208 P CB 0.150 31.798 31.700 -0.087 0.000 0.780 209 E N -1.334 118.817 120.200 -0.081 0.000 2.371 209 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 209 E C 1.289 177.882 176.600 -0.011 0.000 1.012 209 E CA 0.710 57.097 56.400 -0.022 0.000 0.860 209 E CB -0.624 29.076 29.700 -0.000 0.000 0.811 209 E HN 0.398 nan 8.360 nan 0.000 0.502 210 N N -0.268 118.403 118.700 -0.049 0.000 2.254 210 N HA 0.179 4.918 4.740 -0.000 0.000 0.190 210 N C -0.382 175.112 175.510 -0.028 0.000 1.107 210 N CA -0.058 52.978 53.050 -0.023 0.000 0.869 210 N CB 0.720 39.170 38.487 -0.062 0.000 0.983 210 N HN 0.049 nan 8.380 nan 0.000 0.487 211 I N 2.666 123.204 120.570 -0.054 0.000 2.306 211 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 211 I C -0.348 175.768 176.117 -0.002 0.000 1.036 211 I CA -0.327 60.943 61.300 -0.050 0.000 1.221 211 I CB 0.823 38.765 38.000 -0.096 0.000 1.385 211 I HN -0.110 nan 8.210 nan 0.000 0.472 212 L N 6.318 127.564 121.223 0.037 0.000 2.400 212 L HA 0.596 4.935 4.340 -0.000 0.000 0.264 212 L C -0.499 176.405 176.870 0.056 0.000 1.061 212 L CA -1.014 53.864 54.840 0.064 0.000 0.799 212 L CB 1.155 43.272 42.059 0.096 0.000 1.240 212 L HN 0.408 nan 8.230 nan 0.000 0.461 213 L N 1.488 122.748 121.223 0.061 0.000 2.356 213 L HA 0.349 4.689 4.340 -0.000 0.000 0.277 213 L C -0.077 176.814 176.870 0.036 0.000 0.996 213 L CA -0.641 54.224 54.840 0.041 0.000 0.822 213 L CB 1.645 43.685 42.059 -0.032 0.000 1.256 213 L HN 0.647 nan 8.230 nan 0.000 0.413 214 N N 1.535 120.275 118.700 0.068 0.000 2.322 214 N HA 0.120 4.860 4.740 -0.000 0.000 0.270 214 N C 0.948 176.465 175.510 0.012 0.000 1.286 214 N CA 0.283 53.355 53.050 0.036 0.000 0.948 214 N CB 0.315 38.866 38.487 0.106 0.000 1.164 214 N HN 0.570 nan 8.380 nan 0.000 0.551 215 E N -0.863 119.331 120.200 -0.010 0.000 2.267 215 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 215 E C 0.720 177.336 176.600 0.026 0.000 0.998 215 E CA 1.726 58.122 56.400 -0.006 0.000 0.830 215 E CB -0.790 28.906 29.700 -0.007 0.000 0.751 215 E HN 0.686 nan 8.360 nan 0.000 0.491 216 D N -0.869 119.577 120.400 0.077 0.000 2.339 216 D HA 0.092 4.732 4.640 -0.000 0.000 0.217 216 D C 0.518 176.821 176.300 0.005 0.000 1.050 216 D CA 0.288 54.342 54.000 0.089 0.000 0.856 216 D CB 0.695 41.642 40.800 0.245 0.000 0.922 216 D HN 0.218 nan 8.370 nan 0.000 0.518 217 M N 0.248 119.850 119.600 0.003 0.000 2.965 217 M HA -0.185 4.295 4.480 -0.000 0.000 0.213 217 M C -0.521 175.803 176.300 0.040 0.000 0.564 217 M CA 0.715 55.988 55.300 -0.045 0.000 0.784 217 M CB -2.452 30.078 32.600 -0.117 0.000 2.816 217 M HN 0.203 nan 8.290 nan 0.000 0.409 218 H N 0.725 119.918 119.070 0.205 0.000 2.472 218 H HA 0.629 5.185 4.556 -0.000 0.000 0.335 218 H C 0.736 176.178 175.328 0.191 0.000 1.136 218 H CA -0.419 55.797 56.048 0.280 0.000 1.264 218 H CB 1.215 31.191 29.762 0.356 0.000 1.486 218 H HN 0.550 nan 8.280 nan 0.000 0.517 219 I N -0.104 120.592 120.570 0.211 0.000 2.938 219 I HA 0.194 4.364 4.170 -0.000 0.000 0.285 219 I C -0.094 176.092 176.117 0.116 0.000 1.182 219 I CA -0.171 61.169 61.300 0.065 0.000 1.388 219 I CB 0.586 38.517 38.000 -0.115 0.000 1.390 219 I HN 0.426 nan 8.210 nan 0.000 0.600 220 Q N 5.324 125.170 119.800 0.078 0.000 2.444 220 Q HA 0.493 4.833 4.340 -0.000 0.000 0.251 220 Q C -1.388 174.667 176.000 0.091 0.000 0.939 220 Q CA -0.489 55.386 55.803 0.119 0.000 0.740 220 Q CB 1.504 30.337 28.738 0.159 0.000 1.308 220 Q HN 0.744 nan 8.270 nan 0.000 0.461 221 I N 2.273 122.856 120.570 0.021 0.000 2.441 221 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 221 I C 0.523 176.889 176.117 0.415 0.000 1.049 221 I CA 0.310 61.665 61.300 0.091 0.000 1.381 221 I CB 1.477 39.421 38.000 -0.095 0.000 1.409 221 I HN 0.552 nan 8.210 nan 0.000 0.523 222 T N 2.894 117.640 114.554 0.319 0.000 2.590 222 T HA 0.268 4.617 4.350 -0.000 0.000 0.282 222 T C -1.242 173.548 174.700 0.150 0.000 0.989 222 T CA -0.247 62.104 62.100 0.418 0.000 1.091 222 T CB 1.162 70.225 68.868 0.326 0.000 1.460 222 T HN 0.712 nan 8.240 nan 0.000 0.499 223 D N -0.058 120.456 120.400 0.191 0.000 3.515 223 D HA -0.133 4.507 4.640 -0.000 0.000 0.247 223 D C -0.439 175.691 176.300 -0.285 0.000 1.084 223 D CA 0.455 54.481 54.000 0.044 0.000 1.030 223 D CB -1.467 39.366 40.800 0.055 0.000 0.946 223 D HN 0.432 nan 8.370 nan 0.000 0.420 224 F N -0.350 119.577 119.950 -0.037 0.000 2.641 224 F HA 0.336 4.863 4.527 -0.000 0.000 0.302 224 F C 2.384 178.107 175.800 -0.128 0.000 1.098 224 F CA 0.172 58.074 58.000 -0.162 0.000 1.318 224 F CB 0.756 39.702 39.000 -0.091 0.000 1.035 224 F HN 0.356 nan 8.300 nan 0.000 0.551 225 G N -0.085 108.735 108.800 0.033 0.000 2.653 225 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.212 225 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.212 225 G C 1.262 176.101 174.900 -0.103 0.000 1.138 225 G CA 1.439 46.559 45.100 0.033 0.000 0.782 225 G HN 0.383 nan 8.290 nan 0.000 0.535 226 T N -3.810 110.589 114.554 -0.257 0.000 3.209 226 T HA 0.655 5.005 4.350 -0.000 0.000 0.295 226 T C 0.793 175.279 174.700 -0.357 0.000 0.977 226 T CA 0.354 62.139 62.100 -0.525 0.000 0.922 226 T CB 0.590 68.847 68.868 -1.019 0.000 1.152 226 T HN 0.319 nan 8.240 nan 0.000 0.527 227 A N 1.059 123.776 122.820 -0.172 0.000 2.366 227 A HA 0.735 5.055 4.320 -0.000 0.000 0.249 227 A C 0.439 178.019 177.584 -0.007 0.000 1.084 227 A CA -0.290 51.717 52.037 -0.050 0.000 0.794 227 A CB 0.115 19.177 19.000 0.103 0.000 1.034 227 A HN 0.934 nan 8.150 nan 0.000 0.491 228 K N 0.532 120.948 120.400 0.028 0.000 2.324 228 K HA 0.644 4.964 4.320 -0.000 0.000 0.253 228 K C -1.171 175.438 176.600 0.015 0.000 0.932 228 K CA -0.559 55.739 56.287 0.017 0.000 0.799 228 K CB 1.653 34.173 32.500 0.033 0.000 1.154 228 K HN 0.962 nan 8.250 nan 0.000 0.425 229 V N 4.789 124.697 119.914 -0.010 0.000 2.347 229 V HA 0.374 4.494 4.120 -0.000 0.000 0.280 229 V C 0.579 176.658 176.094 -0.026 0.000 1.021 229 V CA -0.793 61.494 62.300 -0.022 0.000 0.847 229 V CB 0.622 32.420 31.823 -0.042 0.000 0.990 229 V HN 0.848 nan 8.190 nan 0.000 0.444 243 V N 4.886 124.050 119.914 -1.249 0.000 2.559 243 V HA 0.567 4.687 4.120 -0.000 0.000 0.289 243 V C 0.505 175.876 176.094 -1.206 0.000 1.036 243 V CA -0.164 61.579 62.300 -0.929 0.000 0.887 243 V CB 0.762 32.319 31.823 -0.443 0.000 1.022 243 V HN 1.173 nan 8.190 nan 0.000 0.442 244 G N 3.465 111.700 108.800 -0.942 0.000 2.421 244 G HA2 0.147 4.107 3.960 -0.000 0.000 0.238 244 G HA3 0.147 4.107 3.960 -0.000 0.000 0.238 244 G C 0.310 175.203 174.900 -0.012 0.000 1.544 244 G CA 0.115 45.078 45.100 -0.227 0.000 1.044 244 G HN 0.581 nan 8.290 nan 0.000 0.537 245 T N 0.964 115.618 114.554 0.167 0.000 2.814 245 T HA 0.413 4.763 4.350 -0.000 0.000 0.297 245 T C 1.628 176.460 174.700 0.220 0.000 0.956 245 T CA 0.277 62.505 62.100 0.213 0.000 1.123 245 T CB 1.301 70.364 68.868 0.325 0.000 0.902 245 T HN 0.708 nan 8.240 nan 0.000 0.528 246 A N 3.811 126.740 122.820 0.182 0.000 1.909 246 A HA -0.285 4.035 4.320 -0.000 0.000 0.221 246 A C 2.176 179.848 177.584 0.147 0.000 1.223 246 A CA 1.921 54.108 52.037 0.249 0.000 0.658 246 A CB -0.718 18.281 19.000 -0.002 0.000 0.831 246 A HN 0.911 nan 8.150 nan 0.000 0.462 247 Q N -2.349 117.434 119.800 -0.028 0.000 2.291 247 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 247 Q C 1.125 176.898 176.000 -0.377 0.000 0.976 247 Q CA 1.548 57.201 55.803 -0.250 0.000 0.875 247 Q CB -0.194 28.248 28.738 -0.493 0.000 0.927 247 Q HN 0.926 nan 8.270 nan 0.000 0.450 248 Y N -0.783 119.635 120.300 0.197 0.000 2.467 248 Y HA 0.169 4.719 4.550 -0.000 0.000 0.250 248 Y C 0.606 176.662 175.900 0.260 0.000 1.155 248 Y CA -0.540 57.710 58.100 0.251 0.000 1.249 248 Y CB 0.693 39.259 38.460 0.176 0.000 1.146 248 Y HN -0.207 nan 8.280 nan 0.000 0.524 249 V N 2.315 122.336 119.914 0.179 0.000 2.599 249 V HA -0.011 4.109 4.120 -0.000 0.000 0.300 249 V C 0.688 176.552 176.094 -0.384 0.000 1.034 249 V CA -0.343 61.922 62.300 -0.060 0.000 1.115 249 V CB 0.468 32.188 31.823 -0.172 0.000 0.934 249 V HN 0.417 nan 8.190 nan 0.000 0.485 250 S N 7.188 122.542 115.700 -0.576 0.000 2.617 250 S HA 0.347 4.817 4.470 -0.000 0.000 0.269 250 S C -1.277 172.765 174.600 -0.930 0.000 1.292 250 S CA -1.063 56.411 58.200 -1.210 0.000 1.010 250 S CB 1.282 64.078 63.200 -0.673 0.000 0.944 250 S HN 0.627 nan 8.310 nan 0.000 0.536 251 P HA -0.173 nan 4.420 nan 0.000 0.218 251 P C 1.369 178.410 177.300 -0.432 0.000 1.149 251 P CA 1.259 63.962 63.100 -0.663 0.000 0.817 251 P CB -0.080 31.260 31.700 -0.599 0.000 0.785 252 E N 0.091 120.070 120.200 -0.368 0.000 2.153 252 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 252 E C 2.008 178.473 176.600 -0.225 0.000 0.988 252 E CA 0.736 56.995 56.400 -0.236 0.000 0.811 252 E CB -1.285 28.314 29.700 -0.168 0.000 0.746 252 E HN 0.175 nan 8.360 nan 0.000 0.466 253 L N 0.842 121.901 121.223 -0.274 0.000 2.141 253 L HA -0.006 4.334 4.340 -0.000 0.000 0.209 253 L C 2.355 179.049 176.870 -0.294 0.000 1.094 253 L CA 1.146 55.837 54.840 -0.248 0.000 0.763 253 L CB -0.565 41.335 42.059 -0.265 0.000 0.908 253 L HN 0.178 nan 8.230 nan 0.000 0.437 254 L N -1.002 120.000 121.223 -0.368 0.000 2.446 254 L HA -0.041 4.299 4.340 -0.000 0.000 0.219 254 L C 1.806 178.522 176.870 -0.257 0.000 1.116 254 L CA 1.118 55.726 54.840 -0.387 0.000 0.844 254 L CB -0.361 41.402 42.059 -0.494 0.000 0.970 254 L HN 0.334 nan 8.230 nan 0.000 0.457 255 T N -5.123 109.302 114.554 -0.216 0.000 3.084 255 T HA 0.238 4.588 4.350 -0.000 0.000 0.270 255 T C 0.875 175.504 174.700 -0.118 0.000 1.008 255 T CA -0.197 61.812 62.100 -0.153 0.000 0.900 255 T CB 0.464 69.247 68.868 -0.142 0.000 1.084 255 T HN 0.272 nan 8.240 nan 0.000 0.538 256 E N -0.327 119.800 120.200 -0.122 0.000 2.629 256 E HA 0.250 4.599 4.350 -0.000 0.000 0.203 256 E C 0.966 177.519 176.600 -0.078 0.000 0.939 256 E CA 0.389 56.736 56.400 -0.088 0.000 1.439 256 E CB 0.812 30.462 29.700 -0.082 0.000 1.490 256 E HN 0.250 nan 8.360 nan 0.000 0.804 257 K N 0.232 120.573 120.400 -0.098 0.000 3.547 257 K HA -0.217 4.103 4.320 -0.000 0.000 0.309 257 K C 0.355 176.924 176.600 -0.052 0.000 1.324 257 K CA 1.393 57.634 56.287 -0.077 0.000 0.988 257 K CB -3.020 29.451 32.500 -0.050 0.000 1.261 257 K HN 0.403 nan 8.250 nan 0.000 0.444 258 S N -1.273 114.391 115.700 -0.060 0.000 2.693 258 S HA 0.925 5.395 4.470 -0.000 0.000 0.276 258 S C 0.368 174.945 174.600 -0.038 0.000 1.192 258 S CA -0.015 58.162 58.200 -0.039 0.000 0.994 258 S CB 2.059 65.234 63.200 -0.041 0.000 1.012 258 S HN 2.118 nan 8.310 nan 0.000 0.550 259 A N -0.572 122.241 122.820 -0.012 0.000 2.594 259 A HA 0.741 5.061 4.320 -0.000 0.000 0.296 259 A C -0.688 176.902 177.584 0.010 0.000 1.056 259 A CA -0.671 51.368 52.037 0.003 0.000 0.693 259 A CB 0.962 19.989 19.000 0.044 0.000 1.278 259 A HN 1.179 nan 8.150 nan 0.000 0.408 260 C N 0.047 119.352 119.300 0.008 0.000 3.214 260 C HA 0.509 4.969 4.460 -0.000 0.000 0.378 260 C C 1.624 176.596 174.990 -0.030 0.000 2.231 260 C CA -0.239 58.770 59.018 -0.015 0.000 1.192 260 C CB 0.731 28.454 27.740 -0.029 0.000 2.621 260 C HN 1.058 nan 8.230 nan 0.000 0.433 261 K N 0.732 121.054 120.400 -0.130 0.000 2.113 261 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 261 K C 1.894 178.486 176.600 -0.014 0.000 1.047 261 K CA 2.056 58.167 56.287 -0.292 0.000 0.928 261 K CB -0.290 31.933 32.500 -0.462 0.000 0.716 261 K HN 0.477 nan 8.250 nan 0.000 0.446 262 S N 0.665 116.382 115.700 0.027 0.000 2.400 262 S HA -0.121 4.349 4.470 -0.000 0.000 0.232 262 S C 1.941 176.647 174.600 0.177 0.000 1.025 262 S CA 1.258 59.521 58.200 0.104 0.000 0.993 262 S CB -0.152 63.092 63.200 0.073 0.000 0.808 262 S HN 0.261 nan 8.310 nan 0.000 0.478 263 S N 1.602 117.386 115.700 0.139 0.000 2.383 263 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 263 S C 1.490 176.254 174.600 0.274 0.000 1.030 263 S CA 1.250 59.550 58.200 0.168 0.000 1.002 263 S CB -0.419 62.845 63.200 0.107 0.000 0.829 263 S HN 0.493 nan 8.310 nan 0.000 0.467 264 D N 1.462 122.035 120.400 0.288 0.000 2.144 264 D HA 0.008 4.648 4.640 -0.000 0.000 0.200 264 D C 1.877 178.357 176.300 0.300 0.000 0.978 264 D CA 0.676 54.870 54.000 0.324 0.000 0.833 264 D CB -0.341 40.733 40.800 0.457 0.000 0.961 264 D HN 0.320 nan 8.370 nan 0.000 0.470 265 L N -0.050 121.358 121.223 0.308 0.000 2.093 265 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 265 L C 2.516 179.521 176.870 0.226 0.000 1.085 265 L CA 0.715 55.700 54.840 0.241 0.000 0.755 265 L CB -0.351 41.825 42.059 0.196 0.000 0.904 265 L HN 0.243 nan 8.230 nan 0.000 0.435 266 W N 1.656 123.018 121.300 0.103 0.000 2.354 266 W HA -0.246 4.414 4.660 -0.000 0.000 0.315 266 W C 2.451 179.038 176.519 0.113 0.000 1.206 266 W CA 1.928 59.323 57.345 0.084 0.000 1.290 266 W CB -0.231 29.262 29.460 0.055 0.000 1.152 266 W HN 0.163 nan 8.180 nan 0.000 0.489 267 A N 1.196 124.256 122.820 0.400 0.000 1.940 267 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 267 A C 2.018 179.692 177.584 0.151 0.000 1.176 267 A CA 2.005 54.234 52.037 0.319 0.000 0.631 267 A CB -1.224 17.942 19.000 0.278 0.000 0.814 267 A HN 0.408 nan 8.150 nan 0.000 0.446 268 L N 0.157 121.453 121.223 0.122 0.000 2.012 268 L HA -0.053 4.286 4.340 -0.000 0.000 0.210 268 L C 2.375 179.275 176.870 0.051 0.000 1.073 268 L CA 2.556 57.451 54.840 0.093 0.000 0.748 268 L CB -1.200 40.938 42.059 0.131 0.000 0.891 268 L HN 0.281 nan 8.230 nan 0.000 0.431 269 G N -1.053 107.727 108.800 -0.033 0.000 2.446 269 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 269 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 269 G C 1.593 176.424 174.900 -0.115 0.000 1.168 269 G CA 1.126 46.159 45.100 -0.112 0.000 0.771 269 G HN 0.570 nan 8.290 nan 0.000 0.551 270 C N 0.301 119.494 119.300 -0.178 0.000 2.413 270 C HA -0.010 4.450 4.460 -0.000 0.000 0.276 270 C C 2.857 177.920 174.990 0.122 0.000 1.236 270 C CA 0.654 59.619 59.018 -0.088 0.000 1.735 270 C CB -1.050 26.726 27.740 0.060 0.000 2.031 270 C HN 0.484 nan 8.230 nan 0.000 0.474 271 I N 0.641 121.300 120.570 0.149 0.000 2.226 271 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 271 I C 2.257 178.423 176.117 0.082 0.000 1.100 271 I CA 1.666 63.033 61.300 0.111 0.000 1.374 271 I CB -0.342 37.677 38.000 0.031 0.000 1.057 271 I HN 0.311 nan 8.210 nan 0.000 0.413 272 I N -0.484 120.148 120.570 0.103 0.000 2.286 272 I HA -0.326 3.844 4.170 -0.000 0.000 0.248 272 I C 2.578 178.789 176.117 0.157 0.000 1.115 272 I CA 1.458 62.826 61.300 0.114 0.000 1.392 272 I CB -0.457 37.616 38.000 0.122 0.000 1.065 272 I HN 0.222 nan 8.210 nan 0.000 0.418 273 Y N 1.508 121.871 120.300 0.105 0.000 2.145 273 Y HA -0.308 4.242 4.550 -0.000 0.000 0.286 273 Y C 2.706 178.671 175.900 0.109 0.000 1.145 273 Y CA 1.904 60.139 58.100 0.224 0.000 1.148 273 Y CB -0.339 38.097 38.460 -0.040 0.000 0.981 273 Y HN 0.142 nan 8.280 nan 0.000 0.507 274 Q N -0.081 119.866 119.800 0.245 0.000 2.170 274 Q HA -0.160 4.180 4.340 -0.000 0.000 0.203 274 Q C 2.089 178.045 176.000 -0.074 0.000 0.976 274 Q CA 1.589 57.460 55.803 0.113 0.000 0.858 274 Q CB -0.170 28.649 28.738 0.134 0.000 0.907 274 Q HN 0.620 nan 8.270 nan 0.000 0.433 275 L N -0.608 120.530 121.223 -0.143 0.000 2.056 275 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 275 L C 2.249 178.991 176.870 -0.213 0.000 1.078 275 L CA 0.677 55.315 54.840 -0.336 0.000 0.749 275 L CB -0.194 41.667 42.059 -0.329 0.000 0.901 275 L HN 0.129 nan 8.230 nan 0.000 0.433 276 V N -0.441 119.324 119.914 -0.248 0.000 2.446 276 V HA -0.086 4.034 4.120 -0.000 0.000 0.244 276 V C 2.467 178.297 176.094 -0.440 0.000 1.039 276 V CA 1.611 63.642 62.300 -0.448 0.000 1.045 276 V CB -0.439 30.713 31.823 -1.118 0.000 0.681 276 V HN 0.419 nan 8.190 nan 0.000 0.459 277 A N -0.915 121.685 122.820 -0.368 0.000 2.081 277 A HA 0.398 4.718 4.320 -0.000 0.000 0.214 277 A C 2.069 179.586 177.584 -0.111 0.000 1.158 277 A CA 1.293 53.179 52.037 -0.251 0.000 0.724 277 A CB -0.158 18.615 19.000 -0.377 0.000 0.826 277 A HN 1.124 nan 8.150 nan 0.000 0.463 278 G N -1.942 106.810 108.800 -0.079 0.000 2.195 278 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.246 278 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.246 278 G C 0.007 174.918 174.900 0.017 0.000 0.984 278 G CA 0.360 45.449 45.100 -0.019 0.000 0.633 278 G HN 0.614 nan 8.290 nan 0.000 0.525 279 L N 0.803 122.057 121.223 0.052 0.000 2.465 279 L HA 0.529 4.869 4.340 -0.000 0.000 0.257 279 L C -2.335 174.636 176.870 0.167 0.000 0.988 279 L CA -2.506 52.389 54.840 0.091 0.000 0.827 279 L CB 2.801 44.904 42.059 0.074 0.000 1.397 279 L HN -0.125 nan 8.230 nan 0.000 0.410 280 P HA 0.127 nan 4.420 nan 0.000 0.271 280 P C -2.414 174.755 177.300 -0.217 0.000 1.218 280 P CA -1.228 61.857 63.100 -0.026 0.000 0.780 280 P CB 0.520 32.136 31.700 -0.141 0.000 0.901 281 P HA -0.071 nan 4.420 nan 0.000 0.215 281 P C -0.046 176.651 177.300 -1.005 0.000 1.153 281 P CA 1.464 63.754 63.100 -1.349 0.000 0.853 281 P CB -0.104 30.283 31.700 -2.187 0.000 0.788 282 F N 0.516 120.262 119.950 -0.339 0.000 2.332 282 F HA 0.397 4.924 4.527 -0.000 0.000 0.368 282 F C 0.974 176.679 175.800 -0.159 0.000 1.110 282 F CA -0.582 57.302 58.000 -0.195 0.000 1.087 282 F CB 0.803 39.717 39.000 -0.143 0.000 1.235 282 F HN -0.354 nan 8.300 nan 0.000 0.470 283 R N 2.278 122.780 120.500 0.004 0.000 2.750 283 R HA 0.976 5.315 4.340 -0.000 0.000 0.281 283 R C -0.993 175.303 176.300 -0.007 0.000 0.972 283 R CA -1.279 54.810 56.100 -0.018 0.000 0.912 283 R CB 2.430 32.711 30.300 -0.032 0.000 1.187 283 R HN 0.696 nan 8.270 nan 0.000 0.464 284 A N 0.146 122.952 122.820 -0.024 0.000 2.544 284 A HA 0.503 4.823 4.320 -0.000 0.000 0.291 284 A C 0.532 178.096 177.584 -0.033 0.000 1.055 284 A CA -0.275 51.748 52.037 -0.024 0.000 0.651 284 A CB 0.628 19.611 19.000 -0.029 0.000 1.296 284 A HN 0.718 nan 8.150 nan 0.000 0.431 285 G N -0.121 108.666 108.800 -0.022 0.000 2.450 285 G HA2 0.144 4.104 3.960 -0.000 0.000 0.220 285 G HA3 0.144 4.104 3.960 -0.000 0.000 0.220 285 G C 0.401 175.279 174.900 -0.036 0.000 1.130 285 G CA 1.701 46.788 45.100 -0.022 0.000 0.760 285 G HN 1.527 nan 8.290 nan 0.000 0.557 286 N N -2.694 115.974 118.700 -0.052 0.000 3.039 286 N HA 0.251 4.991 4.740 -0.000 0.000 0.257 286 N C 0.347 175.755 175.510 -0.169 0.000 1.497 286 N CA -0.613 52.388 53.050 -0.082 0.000 0.861 286 N CB 0.627 39.088 38.487 -0.044 0.000 1.479 286 N HN -0.042 nan 8.380 nan 0.000 0.547 287 E N -1.001 119.042 120.200 -0.262 0.000 2.077 287 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 287 E C 0.835 176.985 176.600 -0.751 0.000 0.989 287 E CA 1.233 57.264 56.400 -0.616 0.000 0.800 287 E CB -0.333 28.957 29.700 -0.683 0.000 0.746 287 E HN 0.558 nan 8.360 nan 0.000 0.452 288 Y N 1.698 121.748 120.300 -0.416 0.000 2.114 288 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 288 Y C 1.988 177.802 175.900 -0.142 0.000 1.165 288 Y CA 1.524 59.502 58.100 -0.204 0.000 1.148 288 Y CB -0.219 38.190 38.460 -0.084 0.000 0.972 288 Y HN -0.061 nan 8.280 nan 0.000 0.504 289 L N -0.551 120.611 121.223 -0.102 0.000 2.141 289 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 289 L C 2.369 179.144 176.870 -0.158 0.000 1.094 289 L CA 1.155 55.926 54.840 -0.116 0.000 0.763 289 L CB -0.470 41.587 42.059 -0.003 0.000 0.908 289 L HN 0.282 nan 8.230 nan 0.000 0.437 290 I N -1.064 119.381 120.570 -0.208 0.000 2.202 290 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 290 I C 2.288 178.358 176.117 -0.080 0.000 1.091 290 I CA 1.148 62.360 61.300 -0.147 0.000 1.368 290 I CB -0.283 37.585 38.000 -0.220 0.000 1.058 290 I HN 0.088 nan 8.210 nan 0.000 0.410 291 F N 0.962 120.776 119.950 -0.226 0.000 2.216 291 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 291 F C 2.652 178.254 175.800 -0.330 0.000 1.085 291 F CA 1.177 59.005 58.000 -0.287 0.000 1.326 291 F CB -1.203 37.634 39.000 -0.271 0.000 1.027 291 F HN 0.191 nan 8.300 nan 0.000 0.497 292 Q N 0.534 120.226 119.800 -0.179 0.000 2.079 292 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 292 Q C 2.107 178.032 176.000 -0.125 0.000 0.974 292 Q CA 1.551 57.220 55.803 -0.224 0.000 0.840 292 Q CB 0.027 28.575 28.738 -0.317 0.000 0.898 292 Q HN 0.322 nan 8.270 nan 0.000 0.430 293 K N 0.045 120.399 120.400 -0.076 0.000 2.097 293 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 293 K C 2.054 178.584 176.600 -0.117 0.000 1.050 293 K CA 1.132 57.432 56.287 0.021 0.000 0.938 293 K CB -0.070 32.539 32.500 0.182 0.000 0.718 293 K HN 0.256 nan 8.250 nan 0.000 0.442 294 I N 1.862 122.186 120.570 -0.410 0.000 2.127 294 I HA -0.290 3.879 4.170 -0.000 0.000 0.241 294 I C 2.393 178.277 176.117 -0.387 0.000 1.075 294 I CA 1.362 62.206 61.300 -0.760 0.000 1.334 294 I CB -0.379 37.242 38.000 -0.631 0.000 1.040 294 I HN 0.204 nan 8.210 nan 0.000 0.405 295 I N -1.346 119.063 120.570 -0.268 0.000 2.830 295 I HA -0.170 4.000 4.170 -0.000 0.000 0.263 295 I C 1.523 177.587 176.117 -0.089 0.000 1.230 295 I CA 1.431 62.616 61.300 -0.193 0.000 1.480 295 I CB -0.365 37.528 38.000 -0.179 0.000 1.095 295 I HN 0.125 nan 8.210 nan 0.000 0.455 296 K N 1.050 121.422 120.400 -0.046 0.000 2.372 296 K HA 0.284 4.604 4.320 -0.000 0.000 0.200 296 K C 0.324 176.983 176.600 0.098 0.000 1.022 296 K CA -0.418 55.880 56.287 0.017 0.000 1.125 296 K CB 0.491 32.999 32.500 0.014 0.000 0.855 296 K HN 0.132 nan 8.250 nan 0.000 0.524 297 L N 2.361 123.674 121.223 0.150 0.000 3.762 297 L HA -0.223 4.117 4.340 -0.000 0.000 0.460 297 L C -0.482 176.650 176.870 0.436 0.000 1.255 297 L CA 0.953 56.017 54.840 0.374 0.000 0.783 297 L CB -1.115 41.132 42.059 0.314 0.000 1.600 297 L HN 0.288 nan 8.230 nan 0.000 0.862 298 E N 1.585 122.060 120.200 0.458 0.000 1.998 298 E HA 0.443 4.792 4.350 -0.000 0.000 0.257 298 E C -0.655 176.124 176.600 0.299 0.000 1.038 298 E CA -0.396 56.178 56.400 0.290 0.000 0.869 298 E CB 0.305 30.105 29.700 0.167 0.000 1.135 298 E HN 0.464 nan 8.360 nan 0.000 0.430 299 Y N 0.593 120.821 120.300 -0.120 0.000 2.725 299 Y HA 0.564 5.114 4.550 -0.000 0.000 0.333 299 Y C -1.931 173.750 175.900 -0.366 0.000 1.242 299 Y CA -1.567 56.289 58.100 -0.406 0.000 1.059 299 Y CB 0.823 38.683 38.460 -1.000 0.000 1.306 299 Y HN 0.238 nan 8.280 nan 0.000 0.454 300 D N -0.165 119.853 120.400 -0.637 0.000 2.609 300 D HA 0.502 5.142 4.640 -0.000 0.000 0.239 300 D C -1.793 174.289 176.300 -0.363 0.000 1.229 300 D CA -0.575 53.060 54.000 -0.609 0.000 0.808 300 D CB 1.402 42.038 40.800 -0.273 0.000 1.448 300 D HN 0.353 nan 8.370 nan 0.000 0.433 301 F N 0.282 120.121 119.950 -0.185 0.000 2.385 301 F HA 0.486 5.013 4.527 -0.000 0.000 0.336 301 F C -1.567 174.182 175.800 -0.085 0.000 1.100 301 F CA -1.549 56.358 58.000 -0.155 0.000 1.116 301 F CB 0.577 39.323 39.000 -0.424 0.000 1.166 301 F HN 0.113 nan 8.300 nan 0.000 0.511 302 P HA 0.241 nan 4.420 nan 0.000 0.276 302 P C 0.429 177.784 177.300 0.092 0.000 1.244 302 P CA -0.037 63.116 63.100 0.088 0.000 0.801 302 P CB 0.702 32.436 31.700 0.057 0.000 1.006 303 E N 1.730 121.957 120.200 0.046 0.000 2.114 303 E HA -0.285 4.065 4.350 -0.000 0.000 0.199 303 E C 2.140 178.756 176.600 0.026 0.000 1.008 303 E CA 2.981 59.399 56.400 0.030 0.000 0.810 303 E CB -1.605 28.104 29.700 0.015 0.000 0.739 303 E HN 0.643 nan 8.360 nan 0.000 0.456 304 K N -0.517 119.884 120.400 0.001 0.000 2.217 304 K HA 0.223 4.543 4.320 -0.000 0.000 0.202 304 K C 1.119 177.643 176.600 -0.127 0.000 1.051 304 K CA 0.527 56.783 56.287 -0.051 0.000 0.952 304 K CB -0.885 31.559 32.500 -0.094 0.000 0.736 304 K HN 0.481 nan 8.250 nan 0.000 0.453 305 F N 2.025 121.809 119.950 -0.278 0.000 2.350 305 F HA 0.069 4.596 4.527 -0.000 0.000 0.420 305 F C -0.366 175.257 175.800 -0.295 0.000 0.939 305 F CA -0.824 56.945 58.000 -0.386 0.000 1.066 305 F CB -0.924 37.959 39.000 -0.195 0.000 0.876 305 F HN 0.255 nan 8.300 nan 0.000 0.515 306 F N 7.749 127.616 119.950 -0.140 0.000 2.512 306 F HA -0.039 4.488 4.527 -0.000 0.000 0.406 306 F C -1.075 174.752 175.800 0.044 0.000 0.990 306 F CA -1.720 56.254 58.000 -0.044 0.000 1.137 306 F CB -0.735 38.220 39.000 -0.076 0.000 0.960 306 F HN 0.409 nan 8.300 nan 0.000 0.533 307 P HA -0.233 nan 4.420 nan 0.000 0.216 307 P C 1.328 178.677 177.300 0.082 0.000 1.157 307 P CA 2.163 65.322 63.100 0.097 0.000 0.880 307 P CB 0.150 31.897 31.700 0.079 0.000 0.791 308 K N -1.011 119.475 120.400 0.143 0.000 2.148 308 K HA -0.007 4.313 4.320 -0.000 0.000 0.204 308 K C 2.142 178.721 176.600 -0.035 0.000 1.050 308 K CA 1.264 57.655 56.287 0.173 0.000 0.942 308 K CB -0.514 32.184 32.500 0.331 0.000 0.724 308 K HN 0.047 nan 8.250 nan 0.000 0.446 309 A N 1.592 124.229 122.820 -0.305 0.000 1.898 309 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 309 A C 2.085 179.629 177.584 -0.066 0.000 1.181 309 A CA 1.220 52.838 52.037 -0.698 0.000 0.620 309 A CB -0.423 18.156 19.000 -0.702 0.000 0.819 309 A HN 0.208 nan 8.150 nan 0.000 0.442 310 R N -0.169 120.407 120.500 0.126 0.000 2.105 310 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 310 R C 1.914 178.035 176.300 -0.298 0.000 1.135 310 R CA 1.942 57.870 56.100 -0.286 0.000 0.967 310 R CB -0.427 29.505 30.300 -0.614 0.000 0.861 310 R HN 0.631 nan 8.270 nan 0.000 0.442 311 D N 0.219 120.541 120.400 -0.129 0.000 2.117 311 D HA -0.171 4.468 4.640 -0.000 0.000 0.198 311 D C 1.960 178.264 176.300 0.008 0.000 0.982 311 D CA 0.904 54.894 54.000 -0.017 0.000 0.828 311 D CB 0.113 40.982 40.800 0.115 0.000 0.967 311 D HN 0.241 nan 8.370 nan 0.000 0.464 312 L N 0.794 121.910 121.223 -0.178 0.000 2.046 312 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 312 L C 2.459 179.249 176.870 -0.134 0.000 1.077 312 L CA 1.266 55.849 54.840 -0.429 0.000 0.747 312 L CB -0.659 40.961 42.059 -0.733 0.000 0.896 312 L HN -0.102 nan 8.230 nan 0.000 0.432 313 V N -0.154 119.738 119.914 -0.036 0.000 2.343 313 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 313 V C 2.416 178.579 176.094 0.114 0.000 1.051 313 V CA 2.041 64.392 62.300 0.085 0.000 1.036 313 V CB -0.692 31.314 31.823 0.305 0.000 0.654 313 V HN 0.518 nan 8.190 nan 0.000 0.451 314 E N -0.269 120.022 120.200 0.152 0.000 2.338 314 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 314 E C 1.879 178.541 176.600 0.103 0.000 1.007 314 E CA 0.667 57.170 56.400 0.171 0.000 0.849 314 E CB -0.064 29.706 29.700 0.117 0.000 0.774 314 E HN 0.568 nan 8.360 nan 0.000 0.506 315 K N -0.059 120.383 120.400 0.069 0.000 2.404 315 K HA 0.135 4.454 4.320 -0.000 0.000 0.194 315 K C 1.511 178.148 176.600 0.062 0.000 1.023 315 K CA 0.072 56.404 56.287 0.075 0.000 1.094 315 K CB 0.541 33.098 32.500 0.094 0.000 0.841 315 K HN 0.085 nan 8.250 nan 0.000 0.523 316 L N -0.023 121.217 121.223 0.029 0.000 2.445 316 L HA 0.154 4.494 4.340 -0.000 0.000 0.207 316 L C 0.633 177.474 176.870 -0.048 0.000 1.053 316 L CA 0.155 54.999 54.840 0.008 0.000 0.841 316 L CB 0.366 42.409 42.059 -0.026 0.000 1.074 316 L HN 0.049 nan 8.230 nan 0.000 0.479 317 L N 1.924 123.048 121.223 -0.164 0.000 2.423 317 L HA 0.217 4.557 4.340 -0.000 0.000 0.249 317 L C -0.858 176.060 176.870 0.080 0.000 1.276 317 L CA -0.300 54.305 54.840 -0.391 0.000 1.199 317 L CB 0.101 41.786 42.059 -0.625 0.000 1.407 317 L HN -0.075 nan 8.230 nan 0.000 0.410 318 V N 1.910 121.981 119.914 0.263 0.000 2.459 318 V HA 0.200 4.319 4.120 -0.000 0.000 0.295 318 V C 1.230 177.531 176.094 0.345 0.000 1.029 318 V CA -0.550 61.911 62.300 0.269 0.000 0.874 318 V CB 2.335 34.261 31.823 0.173 0.000 0.985 318 V HN 0.542 nan 8.190 nan 0.000 0.438 319 L N 1.402 122.776 121.223 0.252 0.000 2.042 319 L HA -0.073 4.266 4.340 -0.000 0.000 0.210 319 L C 1.275 178.178 176.870 0.055 0.000 1.076 319 L CA 1.352 56.270 54.840 0.129 0.000 0.749 319 L CB -0.081 42.022 42.059 0.073 0.000 0.893 319 L HN 0.731 nan 8.230 nan 0.000 0.432 320 D N 0.362 120.803 120.400 0.067 0.000 2.338 320 D HA 0.131 4.771 4.640 -0.000 0.000 0.255 320 D C 0.966 177.299 176.300 0.054 0.000 1.237 320 D CA 0.441 54.464 54.000 0.038 0.000 0.883 320 D CB 1.694 42.517 40.800 0.037 0.000 1.087 320 D HN 0.139 nan 8.370 nan 0.000 0.485 321 A N 3.196 126.033 122.820 0.028 0.000 2.032 321 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 321 A C 1.903 179.512 177.584 0.042 0.000 1.165 321 A CA 2.062 54.123 52.037 0.040 0.000 0.645 321 A CB -0.650 18.351 19.000 0.002 0.000 0.807 321 A HN 0.664 nan 8.150 nan 0.000 0.453 322 T N -3.935 110.635 114.554 0.027 0.000 3.148 322 T HA 0.173 4.523 4.350 -0.000 0.000 0.253 322 T C 1.056 175.774 174.700 0.031 0.000 1.134 322 T CA 0.546 62.660 62.100 0.022 0.000 1.051 322 T CB 0.044 68.919 68.868 0.012 0.000 0.959 322 T HN 0.306 nan 8.240 nan 0.000 0.525 323 K N 0.775 121.203 120.400 0.047 0.000 2.387 323 K HA 0.267 4.587 4.320 -0.000 0.000 0.203 323 K C 0.281 176.920 176.600 0.066 0.000 1.030 323 K CA -0.195 56.124 56.287 0.053 0.000 1.099 323 K CB 0.824 33.360 32.500 0.059 0.000 0.863 323 K HN 0.376 nan 8.250 nan 0.000 0.529 324 R N 1.152 121.695 120.500 0.072 0.000 2.340 324 R HA 0.160 4.500 4.340 -0.000 0.000 0.300 324 R C -0.152 176.175 176.300 0.045 0.000 1.069 324 R CA -0.701 55.447 56.100 0.080 0.000 0.984 324 R CB 0.539 30.908 30.300 0.114 0.000 1.003 324 R HN -0.102 nan 8.270 nan 0.000 0.459 325 L N 2.755 124.008 121.223 0.050 0.000 2.584 325 L HA 0.061 4.401 4.340 -0.000 0.000 0.272 325 L C 1.172 178.021 176.870 -0.035 0.000 1.195 325 L CA 1.952 56.812 54.840 0.033 0.000 0.920 325 L CB 0.460 42.567 42.059 0.080 0.000 1.173 325 L HN 0.963 nan 8.230 nan 0.000 0.489 326 G N 2.019 110.744 108.800 -0.126 0.000 2.352 326 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.204 326 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.204 326 G C 0.445 175.143 174.900 -0.337 0.000 1.004 326 G CA -0.110 44.768 45.100 -0.370 0.000 0.648 326 G HN 1.077 nan 8.290 nan 0.000 0.491 327 C N 0.424 119.647 119.300 -0.129 0.000 2.580 327 C HA 0.837 5.297 4.460 -0.000 0.000 0.371 327 C C 1.996 176.957 174.990 -0.048 0.000 1.308 327 C CA 1.099 60.078 59.018 -0.065 0.000 2.428 327 C CB 0.673 28.404 27.740 -0.014 0.000 2.529 327 C HN 1.328 nan 8.230 nan 0.000 0.657 328 E N 0.129 120.317 120.200 -0.020 0.000 2.110 328 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 328 E C 1.554 178.152 176.600 -0.002 0.000 0.988 328 E CA 2.066 58.464 56.400 -0.004 0.000 0.804 328 E CB -0.796 28.906 29.700 0.003 0.000 0.745 328 E HN 0.931 nan 8.360 nan 0.000 0.458 329 E N -0.395 119.804 120.200 -0.002 0.000 2.204 329 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 329 E C 1.692 178.296 176.600 0.005 0.000 0.989 329 E CA 1.024 57.426 56.400 0.003 0.000 0.824 329 E CB 0.124 29.828 29.700 0.006 0.000 0.756 329 E HN 0.409 nan 8.360 nan 0.000 0.477 330 M N -0.044 119.556 119.600 0.000 0.000 2.453 330 M HA 0.119 4.599 4.480 -0.000 0.000 0.239 330 M C -0.224 176.074 176.300 -0.002 0.000 1.151 330 M CA 0.377 55.679 55.300 0.004 0.000 0.989 330 M CB 0.243 32.845 32.600 0.004 0.000 1.548 330 M HN -0.094 nan 8.290 nan 0.000 0.479 331 E N 0.207 120.405 120.200 -0.004 0.000 3.303 331 E HA -0.089 4.261 4.350 -0.000 0.000 0.302 331 E C 0.607 177.204 176.600 -0.005 0.000 0.902 331 E CA 1.044 57.445 56.400 0.002 0.000 1.042 331 E CB -1.549 28.157 29.700 0.010 0.000 1.528 331 E HN 0.758 nan 8.360 nan 0.000 0.424 332 G N -1.361 107.415 108.800 -0.039 0.000 2.584 332 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.229 332 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.229 332 G C 0.455 175.253 174.900 -0.171 0.000 1.320 332 G CA -0.036 45.025 45.100 -0.065 0.000 0.891 332 G HN 0.153 nan 8.290 nan 0.000 0.573 333 Y N 1.549 121.845 120.300 -0.007 0.000 2.373 333 Y HA 0.140 4.689 4.550 -0.000 0.000 0.293 333 Y C 3.027 178.858 175.900 -0.115 0.000 1.129 333 Y CA 2.180 60.241 58.100 -0.064 0.000 1.226 333 Y CB -0.477 37.923 38.460 -0.100 0.000 1.000 333 Y HN 0.737 nan 8.280 nan 0.000 0.549 334 G N 0.879 109.699 108.800 0.034 0.000 2.491 334 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.218 334 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.218 334 G C -0.574 174.327 174.900 0.002 0.000 1.180 334 G CA 1.003 46.096 45.100 -0.013 0.000 0.774 334 G HN 0.283 nan 8.290 nan 0.000 0.562 335 P HA -0.054 nan 4.420 nan 0.000 0.215 335 P C 2.031 179.397 177.300 0.109 0.000 1.153 335 P CA 0.553 63.688 63.100 0.059 0.000 0.853 335 P CB -0.093 31.633 31.700 0.043 0.000 0.788 336 L N 0.318 121.579 121.223 0.064 0.000 1.994 336 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 336 L C 1.888 178.912 176.870 0.257 0.000 1.071 336 L CA 2.074 57.004 54.840 0.151 0.000 0.745 336 L CB -1.170 40.899 42.059 0.017 0.000 0.892 336 L HN -0.206 nan 8.230 nan 0.000 0.431 337 K N -0.467 119.913 120.400 -0.032 0.000 2.280 337 K HA -0.014 4.306 4.320 -0.000 0.000 0.202 337 K C 1.857 178.613 176.600 0.262 0.000 1.047 337 K CA 0.985 57.111 56.287 -0.269 0.000 0.942 337 K CB -0.292 31.548 32.500 -1.099 0.000 0.739 337 K HN 0.497 nan 8.250 nan 0.000 0.457 338 A N 0.796 123.753 122.820 0.229 0.000 2.208 338 A HA -0.075 4.244 4.320 -0.000 0.000 0.209 338 A C 0.471 178.253 177.584 0.330 0.000 1.161 338 A CA 0.070 52.263 52.037 0.259 0.000 0.782 338 A CB -0.465 18.620 19.000 0.142 0.000 0.816 338 A HN 0.280 nan 8.150 nan 0.000 0.477 339 H N 0.689 119.982 119.070 0.372 0.000 3.034 339 H HA 0.026 4.582 4.556 -0.000 0.000 0.324 339 H C -1.670 173.815 175.328 0.262 0.000 1.015 339 H CA -0.891 55.335 56.048 0.297 0.000 1.429 339 H CB 0.915 30.859 29.762 0.303 0.000 1.429 339 H HN 0.020 nan 8.280 nan 0.000 0.585 340 P HA -0.221 nan 4.420 nan 0.000 0.218 340 P C 1.330 178.747 177.300 0.194 0.000 1.147 340 P CA 1.149 64.262 63.100 0.022 0.000 0.827 340 P CB -0.180 31.452 31.700 -0.113 0.000 0.778 341 F N -1.025 119.037 119.950 0.187 0.000 2.269 341 F HA -0.087 4.440 4.527 -0.000 0.000 0.301 341 F C 1.323 177.054 175.800 -0.116 0.000 1.082 341 F CA 1.180 59.149 58.000 -0.052 0.000 1.360 341 F CB -0.514 38.323 39.000 -0.272 0.000 1.041 341 F HN -0.180 nan 8.300 nan 0.000 0.512 342 F N 0.195 120.251 119.950 0.175 0.000 2.660 342 F HA 0.182 4.709 4.527 -0.000 0.000 0.302 342 F C 1.926 177.742 175.800 0.027 0.000 1.103 342 F CA -0.207 57.811 58.000 0.030 0.000 1.340 342 F CB -1.172 38.055 39.000 0.379 0.000 1.048 342 F HN 0.021 nan 8.300 nan 0.000 0.551 343 E N 0.956 121.257 120.200 0.168 0.000 2.086 343 E HA -0.294 4.056 4.350 -0.000 0.000 0.205 343 E C 2.137 178.770 176.600 0.055 0.000 1.027 343 E CA 2.250 58.718 56.400 0.114 0.000 0.830 343 E CB -0.032 29.703 29.700 0.058 0.000 0.751 343 E HN 0.354 nan 8.360 nan 0.000 0.456 344 S N -0.504 115.185 115.700 -0.018 0.000 2.603 344 S HA 0.066 4.536 4.470 -0.000 0.000 0.220 344 S C 0.569 175.115 174.600 -0.091 0.000 0.967 344 S CA -0.288 57.882 58.200 -0.050 0.000 0.920 344 S CB 0.302 63.456 63.200 -0.078 0.000 0.773 344 S HN 0.031 nan 8.310 nan 0.000 0.529 345 V N 2.602 122.431 119.914 -0.141 0.000 2.614 345 V HA 0.253 4.373 4.120 -0.000 0.000 0.291 345 V C 0.314 176.211 176.094 -0.328 0.000 1.049 345 V CA -0.058 62.040 62.300 -0.337 0.000 1.038 345 V CB 1.172 32.568 31.823 -0.712 0.000 0.980 345 V HN 0.375 nan 8.190 nan 0.000 0.481 346 T N 5.449 119.841 114.554 -0.271 0.000 2.853 346 T HA 0.173 4.523 4.350 -0.000 0.000 0.317 346 T C 0.472 175.095 174.700 -0.128 0.000 1.059 346 T CA -0.146 61.888 62.100 -0.111 0.000 0.954 346 T CB 0.232 69.079 68.868 -0.034 0.000 0.994 346 T HN 0.711 nan 8.240 nan 0.000 0.479 347 W N 1.418 122.721 121.300 0.005 0.000 2.402 347 W HA -0.018 4.642 4.660 -0.000 0.000 0.286 347 W C 1.879 178.410 176.519 0.019 0.000 1.221 347 W CA 0.293 57.636 57.345 -0.003 0.000 1.257 347 W CB -0.203 29.248 29.460 -0.016 0.000 1.120 347 W HN 0.612 nan 8.180 nan 0.000 0.551 348 E N 0.492 120.831 120.200 0.233 0.000 2.114 348 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 348 E C 1.090 177.743 176.600 0.089 0.000 1.008 348 E CA 1.710 58.193 56.400 0.139 0.000 0.810 348 E CB -0.597 29.161 29.700 0.097 0.000 0.739 348 E HN 0.324 nan 8.360 nan 0.000 0.456 349 N N -0.373 118.367 118.700 0.066 0.000 2.610 349 N HA 0.081 4.821 4.740 -0.000 0.000 0.307 349 N C 0.419 175.956 175.510 0.045 0.000 1.813 349 N CA -0.089 52.976 53.050 0.025 0.000 0.901 349 N CB -0.418 38.056 38.487 -0.022 0.000 1.354 349 N HN 0.086 nan 8.380 nan 0.000 0.491 350 L N 0.301 121.598 121.223 0.122 0.000 2.081 350 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 350 L C 2.279 179.359 176.870 0.349 0.000 1.080 350 L CA 2.053 57.025 54.840 0.219 0.000 0.754 350 L CB -0.445 41.772 42.059 0.263 0.000 0.893 350 L HN 0.562 nan 8.230 nan 0.000 0.433 351 H N -2.437 116.661 119.070 0.047 0.000 2.556 351 H HA -0.049 4.507 4.556 -0.000 0.000 0.268 351 H C 2.031 177.208 175.328 -0.253 0.000 0.996 351 H CA 0.460 56.357 56.048 -0.252 0.000 1.157 351 H CB 0.139 29.577 29.762 -0.539 0.000 1.355 351 H HN 0.208 nan 8.280 nan 0.000 0.597 352 Q N 0.554 120.117 119.800 -0.395 0.000 2.297 352 Q HA 0.113 4.452 4.340 -0.000 0.000 0.203 352 Q C 0.396 176.369 176.000 -0.045 0.000 0.931 352 Q CA 0.429 56.038 55.803 -0.323 0.000 0.885 352 Q CB 0.468 29.048 28.738 -0.264 0.000 0.991 352 Q HN 0.647 nan 8.270 nan 0.000 0.498 353 Q N 0.003 119.857 119.800 0.090 0.000 2.454 353 Q HA 0.154 4.494 4.340 -0.000 0.000 0.247 353 Q C -0.585 175.482 176.000 0.112 0.000 1.028 353 Q CA 0.413 56.282 55.803 0.111 0.000 0.910 353 Q CB 0.674 29.522 28.738 0.182 0.000 1.276 353 Q HN 0.009 nan 8.270 nan 0.000 0.489 354 T N 3.459 117.970 114.554 -0.073 0.000 2.771 354 T HA 0.298 4.648 4.350 -0.000 0.000 0.291 354 T C -2.246 172.164 174.700 -0.483 0.000 0.954 354 T CA -1.316 60.674 62.100 -0.183 0.000 1.045 354 T CB 0.684 69.459 68.868 -0.154 0.000 0.917 354 T HN 0.336 nan 8.240 nan 0.000 0.484 355 P HA 0.216 nan 4.420 nan 0.000 0.271 355 P C -2.246 174.641 177.300 -0.688 0.000 1.216 355 P CA -1.224 61.220 63.100 -1.094 0.000 0.776 355 P CB -0.208 31.046 31.700 -0.742 0.000 0.881 356 P HA 0.125 nan 4.420 nan 0.000 0.268 356 P C -0.232 176.905 177.300 -0.272 0.000 1.205 356 P CA -0.018 62.846 63.100 -0.393 0.000 0.771 356 P CB 0.233 31.730 31.700 -0.338 0.000 0.858 357 K N 3.352 123.630 120.400 -0.205 0.000 2.382 357 K HA 0.213 4.532 4.320 -0.000 0.000 0.275 357 K C 0.187 176.686 176.600 -0.168 0.000 1.009 357 K CA -0.299 55.890 56.287 -0.164 0.000 0.970 357 K CB -0.368 32.058 32.500 -0.123 0.000 0.934 357 K HN 0.537 nan 8.250 nan 0.000 0.479 358 L N 2.581 123.696 121.223 -0.181 0.000 2.259 358 L HA 0.685 5.025 4.340 -0.000 0.000 0.288 358 L C 0.855 177.649 176.870 -0.125 0.000 1.051 358 L CA 0.209 54.910 54.840 -0.233 0.000 0.824 358 L CB 0.584 42.450 42.059 -0.322 0.000 1.206 358 L HN 1.158 nan 8.230 nan 0.000 0.429 359 T N 0.000 114.490 114.554 -0.106 0.000 3.816 359 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 359 T CA 0.000 nan 62.100 nan 0.000 1.349 359 T CB 0.000 nan 68.868 nan 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658