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 1opo_1_C DATA FIRST_RESID 81 DATA SEQUENCE KSMTMSKTEL LSTVKGTTGV IPSFEDWVVS PRNVAVFPQL SLLATNFNKY DATA SEQUENCE RITALTVKYS PACSFETNGR VALGFNDDAS DTPPTTKVGF YDLGKHVETA DATA SEQUENCE AQTAKDLVIP VDGKTRFIRD SASDDAKLVD FGRIVLSTYG FDKADTVVGE DATA SEQUENCE LFIQYTIVLS DPTKTAKISQ ASNDKVSDGP TYVVPSVNGN ELQLRVVAAG DATA SEQUENCE KWCIIVRGTV EGGFTKPTLI GPGISGDVDY ESARPIAVCE LVTQMEGQIL DATA SEQUENCE KITKTSAEQP LQWVVYRM 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 81 K HA 0.000 nan 4.320 nan 0.000 0.191 81 K C 0.000 176.680 176.600 0.133 0.000 0.988 81 K CA 0.000 56.340 56.287 0.088 0.000 0.838 81 K CB 0.000 32.554 32.500 0.090 0.000 1.064 82 S N -0.505 115.267 115.700 0.121 0.000 2.580 82 S HA 0.693 5.163 4.470 -0.000 0.000 0.281 82 S C -1.151 173.459 174.600 0.016 0.000 1.129 82 S CA -1.001 57.252 58.200 0.088 0.000 0.862 82 S CB 1.109 64.324 63.200 0.025 0.000 1.090 82 S HN 0.383 nan 8.310 nan 0.000 0.451 83 M N 2.119 121.661 119.600 -0.097 0.000 2.602 83 M HA 0.648 5.128 4.480 -0.000 0.000 0.312 83 M C -0.468 175.761 176.300 -0.119 0.000 1.181 83 M CA -0.564 54.685 55.300 -0.085 0.000 0.910 83 M CB 2.489 35.047 32.600 -0.070 0.000 1.723 83 M HN 0.915 nan 8.290 nan 0.000 0.459 84 T N 1.066 115.585 114.554 -0.059 0.000 2.841 84 T HA 0.768 5.118 4.350 -0.000 0.000 0.285 84 T C -1.069 173.625 174.700 -0.010 0.000 0.991 84 T CA -0.648 61.426 62.100 -0.044 0.000 0.966 84 T CB 1.100 69.951 68.868 -0.028 0.000 0.962 84 T HN 0.599 nan 8.240 nan 0.000 0.438 85 M N 2.800 122.413 119.600 0.021 0.000 2.602 85 M HA 0.703 5.183 4.480 -0.000 0.000 0.312 85 M C -0.611 175.761 176.300 0.119 0.000 1.181 85 M CA -0.279 55.066 55.300 0.075 0.000 0.910 85 M CB 2.776 35.456 32.600 0.134 0.000 1.723 85 M HN 0.696 nan 8.290 nan 0.000 0.459 86 S N 1.726 117.437 115.700 0.019 0.000 2.571 86 S HA 0.829 5.299 4.470 -0.000 0.000 0.284 86 S C -1.299 173.118 174.600 -0.305 0.000 1.128 86 S CA -0.922 57.201 58.200 -0.129 0.000 0.970 86 S CB 1.921 65.067 63.200 -0.090 0.000 1.039 86 S HN 0.580 nan 8.310 nan 0.000 0.485 87 K N 1.024 120.989 120.400 -0.726 0.000 2.625 87 K HA 0.475 4.795 4.320 -0.000 0.000 0.284 87 K C -1.681 174.526 176.600 -0.655 0.000 0.984 87 K CA -0.446 55.492 56.287 -0.581 0.000 0.865 87 K CB 1.644 33.904 32.500 -0.401 0.000 1.468 87 K HN 0.575 nan 8.250 nan 0.000 0.407 88 T N 1.776 116.153 114.554 -0.296 0.000 2.823 88 T HA 0.456 4.806 4.350 -0.000 0.000 0.279 88 T C -1.246 173.445 174.700 -0.016 0.000 0.998 88 T CA -0.513 61.493 62.100 -0.158 0.000 0.994 88 T CB 1.505 70.290 68.868 -0.138 0.000 0.960 88 T HN 0.534 nan 8.240 nan 0.000 0.448 89 E N 1.110 121.367 120.200 0.095 0.000 2.367 89 E HA 0.563 4.913 4.350 -0.000 0.000 0.273 89 E C -1.522 175.189 176.600 0.183 0.000 0.903 89 E CA -0.853 55.635 56.400 0.147 0.000 0.764 89 E CB 1.558 31.346 29.700 0.146 0.000 1.252 89 E HN 0.405 nan 8.360 nan 0.000 0.446 90 L N 4.025 125.319 121.223 0.119 0.000 2.360 90 L HA 0.287 4.627 4.340 -0.000 0.000 0.276 90 L C -0.226 176.538 176.870 -0.177 0.000 1.121 90 L CA 0.562 55.329 54.840 -0.122 0.000 0.845 90 L CB 0.485 42.459 42.059 -0.141 0.000 1.143 90 L HN 0.867 nan 8.230 nan 0.000 0.452 91 L N 3.179 124.220 121.223 -0.304 0.000 2.221 91 L HA 0.316 4.656 4.340 -0.000 0.000 0.202 91 L C 0.604 177.327 176.870 -0.246 0.000 1.074 91 L CA 0.713 55.346 54.840 -0.345 0.000 0.795 91 L CB 0.287 42.034 42.059 -0.519 0.000 0.960 91 L HN 0.817 nan 8.230 nan 0.000 0.458 92 S N -2.378 113.180 115.700 -0.238 0.000 2.595 92 S HA 0.341 4.811 4.470 -0.000 0.000 0.270 92 S C -0.945 173.592 174.600 -0.105 0.000 1.145 92 S CA -0.613 57.552 58.200 -0.058 0.000 0.825 92 S CB 1.692 64.975 63.200 0.138 0.000 1.107 92 S HN -0.049 nan 8.310 nan 0.000 0.461 93 T N 2.403 116.941 114.554 -0.026 0.000 2.779 93 T HA 0.549 4.899 4.350 -0.000 0.000 0.280 93 T C -0.705 174.000 174.700 0.008 0.000 0.987 93 T CA -0.352 61.724 62.100 -0.039 0.000 0.966 93 T CB 1.056 69.903 68.868 -0.034 0.000 0.933 93 T HN 0.558 nan 8.240 nan 0.000 0.442 94 V N 4.990 124.917 119.914 0.021 0.000 2.406 94 V HA 0.391 4.511 4.120 -0.000 0.000 0.272 94 V C 0.134 176.199 176.094 -0.049 0.000 1.043 94 V CA -0.724 61.592 62.300 0.027 0.000 0.915 94 V CB 0.739 32.639 31.823 0.127 0.000 0.988 94 V HN 0.681 nan 8.190 nan 0.000 0.466 95 K N 2.974 123.307 120.400 -0.113 0.000 2.118 95 K HA 0.651 4.971 4.320 -0.000 0.000 0.254 95 K C 0.555 176.914 176.600 -0.401 0.000 0.961 95 K CA -0.135 56.041 56.287 -0.185 0.000 0.876 95 K CB 1.363 33.783 32.500 -0.133 0.000 1.077 95 K HN 0.837 nan 8.250 nan 0.000 0.440 96 G N 0.359 108.840 108.800 -0.533 0.000 2.544 96 G HA2 0.283 4.243 3.960 -0.000 0.000 0.242 96 G HA3 0.283 4.243 3.960 -0.000 0.000 0.242 96 G C -0.681 173.847 174.900 -0.619 0.000 1.247 96 G CA -0.116 44.332 45.100 -1.087 0.000 0.840 96 G HN 0.387 nan 8.290 nan 0.000 0.578 97 T N 0.535 114.752 114.554 -0.561 0.000 2.861 97 T HA 0.506 4.856 4.350 -0.000 0.000 0.287 97 T C 0.091 174.861 174.700 0.116 0.000 1.003 97 T CA -0.206 61.822 62.100 -0.119 0.000 0.977 97 T CB 1.605 70.423 68.868 -0.084 0.000 0.996 97 T HN 0.451 nan 8.240 nan 0.000 0.448 98 T N 2.608 117.204 114.554 0.070 0.000 2.909 98 T HA 0.650 5.000 4.350 -0.000 0.000 0.286 98 T C 0.651 175.404 174.700 0.087 0.000 1.002 98 T CA 0.703 62.863 62.100 0.100 0.000 1.074 98 T CB 0.799 69.700 68.868 0.056 0.000 0.984 98 T HN 1.131 nan 8.240 nan 0.000 0.495 99 G N 0.977 109.831 108.800 0.091 0.000 2.782 99 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.228 99 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.228 99 G C 0.690 175.638 174.900 0.079 0.000 1.372 99 G CA -0.416 44.721 45.100 0.062 0.000 0.862 99 G HN 0.730 nan 8.290 nan 0.000 0.547 100 V N 0.171 120.094 119.914 0.014 0.000 3.041 100 V HA 0.152 4.272 4.120 -0.000 0.000 0.260 100 V C 1.677 177.660 176.094 -0.185 0.000 1.105 100 V CA 1.455 63.721 62.300 -0.056 0.000 1.125 100 V CB -0.606 31.178 31.823 -0.064 0.000 0.730 100 V HN 0.480 nan 8.190 nan 0.000 0.479 101 I N 3.810 124.310 120.570 -0.116 0.000 2.352 101 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 101 I C -1.851 174.152 176.117 -0.190 0.000 1.036 101 I CA -1.922 59.279 61.300 -0.164 0.000 1.336 101 I CB 1.286 39.229 38.000 -0.094 0.000 1.407 101 I HN 0.094 nan 8.210 nan 0.000 0.497 102 P HA 0.048 nan 4.420 nan 0.000 0.269 102 P C -0.659 176.310 177.300 -0.551 0.000 1.209 102 P CA -0.182 62.644 63.100 -0.456 0.000 0.776 102 P CB 0.979 32.204 31.700 -0.792 0.000 0.876 103 S N 1.447 116.825 115.700 -0.535 0.000 2.472 103 S HA 0.664 5.134 4.470 -0.000 0.000 0.303 103 S C -0.694 173.590 174.600 -0.527 0.000 1.099 103 S CA -0.278 57.687 58.200 -0.392 0.000 1.077 103 S CB 0.125 63.207 63.200 -0.197 0.000 1.031 103 S HN 0.239 nan 8.310 nan 0.000 0.487 104 F N 1.408 121.310 119.950 -0.081 0.000 2.579 104 F HA 0.607 5.134 4.527 -0.000 0.000 0.324 104 F C 0.564 176.287 175.800 -0.129 0.000 1.058 104 F CA -0.734 57.209 58.000 -0.095 0.000 0.944 104 F CB 1.477 40.429 39.000 -0.080 0.000 1.245 104 F HN 0.379 nan 8.300 nan 0.000 0.477 105 E N 1.191 121.431 120.200 0.068 0.000 2.343 105 E HA 0.281 4.631 4.350 -0.000 0.000 0.278 105 E C -1.940 174.411 176.600 -0.415 0.000 0.910 105 E CA -0.796 55.442 56.400 -0.270 0.000 0.757 105 E CB 3.035 32.541 29.700 -0.325 0.000 1.218 105 E HN 0.736 nan 8.360 nan 0.000 0.435 106 D N 1.572 121.551 120.400 -0.701 0.000 2.596 106 D HA 0.437 5.077 4.640 -0.000 0.000 0.234 106 D C -0.750 175.185 176.300 -0.608 0.000 1.181 106 D CA -0.643 53.103 54.000 -0.422 0.000 0.856 106 D CB 1.689 42.415 40.800 -0.125 0.000 1.498 106 D HN 0.340 nan 8.370 nan 0.000 0.446 107 W N 0.485 121.829 121.300 0.073 0.000 3.022 107 W HA 0.399 5.059 4.660 0.000 0.000 0.335 107 W C -1.145 175.430 176.519 0.093 0.000 1.133 107 W CA -0.919 56.467 57.345 0.067 0.000 1.219 107 W CB 2.305 31.798 29.460 0.055 0.000 1.409 107 W HN 0.084 nan 8.180 nan 0.000 0.507 108 V N 2.980 123.075 119.914 0.301 0.000 2.370 108 V HA 0.154 4.274 4.120 -0.000 0.000 0.279 108 V C 0.138 176.405 176.094 0.288 0.000 1.029 108 V CA -0.700 61.747 62.300 0.245 0.000 0.870 108 V CB 1.378 33.298 31.823 0.161 0.000 0.984 108 V HN 0.259 nan 8.190 nan 0.000 0.451 109 V N 5.091 125.217 119.914 0.353 0.000 2.397 109 V HA 0.384 4.504 4.120 -0.000 0.000 0.262 109 V C 0.439 176.748 176.094 0.358 0.000 1.047 109 V CA 0.454 62.988 62.300 0.389 0.000 1.003 109 V CB 0.674 32.810 31.823 0.521 0.000 1.037 109 V HN 0.894 nan 8.190 nan 0.000 0.480 110 S N 6.746 122.632 115.700 0.311 0.000 2.603 110 S HA 0.496 4.966 4.470 -0.000 0.000 0.274 110 S C -1.821 172.785 174.600 0.010 0.000 1.168 110 S CA -1.056 57.190 58.200 0.077 0.000 0.963 110 S CB 2.410 65.654 63.200 0.073 0.000 1.078 110 S HN 0.440 nan 8.310 nan 0.000 0.477 111 P HA -0.099 nan 4.420 nan 0.000 0.220 111 P C 0.658 177.780 177.300 -0.297 0.000 1.144 111 P CA 0.901 63.539 63.100 -0.769 0.000 0.800 111 P CB 0.107 31.284 31.700 -0.872 0.000 0.772 112 R N -1.010 119.426 120.500 -0.106 0.000 2.427 112 R HA 0.138 4.478 4.340 -0.000 0.000 0.262 112 R C 0.535 176.909 176.300 0.124 0.000 0.943 112 R CA -0.233 55.876 56.100 0.014 0.000 1.081 112 R CB -0.468 29.825 30.300 -0.011 0.000 1.166 112 R HN -0.003 nan 8.270 nan 0.000 0.534 113 N N 0.304 119.127 118.700 0.205 0.000 2.439 113 N HA -0.011 4.729 4.740 -0.000 0.000 0.243 113 N C 0.918 176.596 175.510 0.280 0.000 1.088 113 N CA 0.006 53.195 53.050 0.232 0.000 0.940 113 N CB 1.015 39.638 38.487 0.226 0.000 1.180 113 N HN -0.162 nan 8.380 nan 0.000 0.505 114 V N 3.233 123.326 119.914 0.297 0.000 2.453 114 V HA -0.289 3.831 4.120 -0.000 0.000 0.252 114 V C 2.331 178.571 176.094 0.243 0.000 1.068 114 V CA 2.140 64.629 62.300 0.314 0.000 1.070 114 V CB -1.338 30.750 31.823 0.441 0.000 0.664 114 V HN 0.727 nan 8.190 nan 0.000 0.461 115 A N -0.463 122.495 122.820 0.229 0.000 2.024 115 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 115 A C 2.261 179.904 177.584 0.098 0.000 1.164 115 A CA 2.235 54.402 52.037 0.217 0.000 0.643 115 A CB -0.335 18.846 19.000 0.301 0.000 0.806 115 A HN 0.431 nan 8.150 nan 0.000 0.451 116 V N -3.097 116.803 119.914 -0.022 0.000 3.307 116 V HA 0.205 4.325 4.120 -0.000 0.000 0.244 116 V C 0.041 175.778 176.094 -0.595 0.000 1.196 116 V CA 0.415 62.472 62.300 -0.405 0.000 1.132 116 V CB -0.126 31.323 31.823 -0.623 0.000 0.875 116 V HN 0.444 nan 8.190 nan 0.000 0.468 117 F N 0.411 120.382 119.950 0.035 0.000 2.531 117 F HA 0.420 4.947 4.527 -0.000 0.000 0.333 117 F C -1.815 174.026 175.800 0.068 0.000 1.292 117 F CA -1.948 56.059 58.000 0.011 0.000 1.184 117 F CB 0.849 39.784 39.000 -0.108 0.000 1.426 117 F HN 0.021 nan 8.300 nan 0.000 0.559 118 P HA -0.240 nan 4.420 nan 0.000 0.213 118 P C 1.383 178.782 177.300 0.164 0.000 1.176 118 P CA 2.096 65.297 63.100 0.169 0.000 0.919 118 P CB 0.252 32.026 31.700 0.124 0.000 0.791 119 Q N -1.306 118.595 119.800 0.169 0.000 2.089 119 Q HA -0.044 4.296 4.340 -0.000 0.000 0.195 119 Q C 2.283 178.370 176.000 0.145 0.000 0.963 119 Q CA 0.786 56.674 55.803 0.141 0.000 0.834 119 Q CB -1.127 27.689 28.738 0.130 0.000 0.906 119 Q HN 0.150 nan 8.270 nan 0.000 0.452 120 L N 2.088 123.418 121.223 0.179 0.000 2.129 120 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 120 L C 2.418 179.309 176.870 0.036 0.000 1.087 120 L CA 2.074 56.964 54.840 0.083 0.000 0.757 120 L CB -0.613 41.431 42.059 -0.024 0.000 0.896 120 L HN 0.240 nan 8.230 nan 0.000 0.434 121 S N -0.746 115.019 115.700 0.108 0.000 2.374 121 S HA -0.280 4.190 4.470 -0.000 0.000 0.227 121 S C 2.017 176.680 174.600 0.105 0.000 1.037 121 S CA 1.834 60.098 58.200 0.107 0.000 1.024 121 S CB -1.183 62.137 63.200 0.200 0.000 0.861 121 S HN 0.546 nan 8.310 nan 0.000 0.456 122 L N 0.632 121.926 121.223 0.118 0.000 2.017 122 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 122 L C 2.796 179.730 176.870 0.106 0.000 1.073 122 L CA 1.495 56.403 54.840 0.113 0.000 0.745 122 L CB -0.552 41.567 42.059 0.100 0.000 0.894 122 L HN 0.325 nan 8.230 nan 0.000 0.432 123 L N -0.354 120.931 121.223 0.103 0.000 2.046 123 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 123 L C 2.748 179.736 176.870 0.196 0.000 1.077 123 L CA 1.312 56.237 54.840 0.141 0.000 0.747 123 L CB -0.335 41.790 42.059 0.110 0.000 0.896 123 L HN 0.265 nan 8.230 nan 0.000 0.432 124 A N -1.330 121.549 122.820 0.098 0.000 2.032 124 A HA -0.288 4.032 4.320 -0.000 0.000 0.221 124 A C 2.234 179.913 177.584 0.159 0.000 1.165 124 A CA 2.255 54.342 52.037 0.083 0.000 0.645 124 A CB -1.058 17.901 19.000 -0.068 0.000 0.807 124 A HN 0.476 nan 8.150 nan 0.000 0.453 125 T N -0.161 114.470 114.554 0.128 0.000 2.977 125 T HA -0.090 4.260 4.350 -0.000 0.000 0.271 125 T C 1.035 175.786 174.700 0.086 0.000 1.105 125 T CA 1.529 63.689 62.100 0.100 0.000 1.116 125 T CB -0.537 68.384 68.868 0.088 0.000 0.878 125 T HN 0.526 nan 8.240 nan 0.000 0.509 126 N N 0.289 119.058 118.700 0.115 0.000 2.238 126 N HA 0.261 5.001 4.740 -0.000 0.000 0.222 126 N C -0.972 174.311 175.510 -0.378 0.000 1.133 126 N CA 0.053 53.036 53.050 -0.112 0.000 0.854 126 N CB 0.376 38.731 38.487 -0.219 0.000 1.041 126 N HN 0.345 nan 8.380 nan 0.000 0.510 127 F N -0.965 119.005 119.950 0.034 0.000 2.650 127 F HA 0.410 4.937 4.527 -0.000 0.000 0.320 127 F C 1.187 177.035 175.800 0.081 0.000 1.091 127 F CA -0.974 57.056 58.000 0.050 0.000 0.962 127 F CB 1.106 40.130 39.000 0.040 0.000 1.363 127 F HN -0.302 nan 8.300 nan 0.000 0.482 128 N N 0.014 118.917 118.700 0.338 0.000 2.407 128 N HA 0.168 4.908 4.740 -0.000 0.000 0.182 128 N C -0.563 175.168 175.510 0.369 0.000 1.079 128 N CA 0.573 53.824 53.050 0.334 0.000 0.882 128 N CB 0.437 39.133 38.487 0.348 0.000 1.106 128 N HN 0.508 nan 8.380 nan 0.000 0.461 129 K N -0.489 120.065 120.400 0.256 0.000 2.444 129 K HA 0.399 4.719 4.320 -0.000 0.000 0.252 129 K C -1.412 175.301 176.600 0.188 0.000 0.993 129 K CA -0.846 55.538 56.287 0.161 0.000 0.847 129 K CB 2.461 34.919 32.500 -0.069 0.000 1.340 129 K HN -0.051 nan 8.250 nan 0.000 0.446 130 Y N -1.540 118.719 120.300 -0.068 0.000 2.609 130 Y HA 0.653 5.203 4.550 -0.000 0.000 0.336 130 Y C -1.651 174.197 175.900 -0.087 0.000 1.129 130 Y CA -1.259 56.773 58.100 -0.114 0.000 1.040 130 Y CB 1.714 40.089 38.460 -0.141 0.000 1.310 130 Y HN 0.574 nan 8.280 nan 0.000 0.460 131 R N 3.155 123.559 120.500 -0.161 0.000 2.510 131 R HA 0.623 4.963 4.340 -0.000 0.000 0.287 131 R C -2.135 174.110 176.300 -0.091 0.000 1.084 131 R CA -0.574 55.391 56.100 -0.224 0.000 0.934 131 R CB 1.401 31.610 30.300 -0.153 0.000 1.201 131 R HN 0.920 nan 8.270 nan 0.000 0.431 132 I N 4.018 124.530 120.570 -0.097 0.000 2.342 132 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 132 I C 1.325 177.401 176.117 -0.068 0.000 1.010 132 I CA -0.189 61.037 61.300 -0.122 0.000 1.308 132 I CB 2.024 39.791 38.000 -0.387 0.000 1.400 132 I HN 0.832 nan 8.210 nan 0.000 0.488 133 T N 1.695 116.227 114.554 -0.037 0.000 2.971 133 T HA 0.476 4.826 4.350 -0.000 0.000 0.252 133 T C 0.322 175.022 174.700 -0.001 0.000 1.022 133 T CA -0.080 62.015 62.100 -0.009 0.000 0.980 133 T CB 0.522 69.387 68.868 -0.006 0.000 1.044 133 T HN 0.602 nan 8.240 nan 0.000 0.501 134 A N 0.824 123.642 122.820 -0.004 0.000 2.488 134 A HA 0.753 5.073 4.320 -0.000 0.000 0.295 134 A C -1.950 175.640 177.584 0.009 0.000 1.045 134 A CA -0.723 51.317 52.037 0.005 0.000 0.703 134 A CB 1.680 20.687 19.000 0.011 0.000 1.271 134 A HN 0.378 nan 8.150 nan 0.000 0.400 135 L N 1.704 122.921 121.223 -0.010 0.000 2.562 135 L HA 0.822 5.162 4.340 -0.000 0.000 0.266 135 L C -0.791 176.069 176.870 -0.016 0.000 0.949 135 L CA 0.444 55.277 54.840 -0.011 0.000 0.879 135 L CB 2.292 44.294 42.059 -0.094 0.000 1.278 135 L HN 0.750 nan 8.230 nan 0.000 0.404 136 T N 3.427 117.985 114.554 0.007 0.000 2.933 136 T HA 0.706 5.056 4.350 -0.000 0.000 0.305 136 T C -1.285 173.428 174.700 0.022 0.000 1.092 136 T CA -0.516 61.589 62.100 0.009 0.000 1.008 136 T CB 2.148 71.023 68.868 0.011 0.000 1.102 136 T HN 0.266 nan 8.240 nan 0.000 0.469 137 V N 3.264 123.199 119.914 0.035 0.000 2.495 137 V HA 0.539 4.659 4.120 -0.000 0.000 0.298 137 V C -0.468 175.682 176.094 0.094 0.000 1.031 137 V CA -0.824 61.505 62.300 0.048 0.000 0.871 137 V CB 1.722 33.570 31.823 0.043 0.000 0.988 137 V HN 0.738 nan 8.190 nan 0.000 0.432 138 K N 4.172 124.652 120.400 0.132 0.000 2.324 138 K HA 0.538 4.858 4.320 -0.000 0.000 0.253 138 K C -1.446 175.302 176.600 0.246 0.000 0.932 138 K CA -0.733 55.658 56.287 0.174 0.000 0.799 138 K CB 2.570 35.155 32.500 0.142 0.000 1.154 138 K HN 0.695 nan 8.250 nan 0.000 0.425 139 Y N 1.665 122.036 120.300 0.119 0.000 2.331 139 Y HA 0.305 4.855 4.550 -0.000 0.000 0.338 139 Y C -0.666 175.312 175.900 0.131 0.000 0.976 139 Y CA -0.446 57.721 58.100 0.112 0.000 1.137 139 Y CB 1.333 39.848 38.460 0.092 0.000 1.172 139 Y HN 0.646 nan 8.280 nan 0.000 0.478 140 S N 7.577 122.970 115.700 -0.510 0.000 2.552 140 S HA 0.663 5.133 4.470 -0.000 0.000 0.314 140 S C -3.179 171.029 174.600 -0.652 0.000 1.099 140 S CA -1.785 56.172 58.200 -0.404 0.000 1.070 140 S CB 1.848 65.021 63.200 -0.046 0.000 0.998 140 S HN 0.494 nan 8.310 nan 0.000 0.474 141 P HA 0.373 nan 4.420 nan 0.000 0.272 141 P C -0.006 177.235 177.300 -0.097 0.000 1.230 141 P CA -0.403 62.545 63.100 -0.254 0.000 0.788 141 P CB 0.823 32.510 31.700 -0.021 0.000 0.949 142 A N 0.517 123.328 122.820 -0.016 0.000 2.508 142 A HA 0.272 4.592 4.320 -0.000 0.000 0.250 142 A C 0.537 178.151 177.584 0.049 0.000 1.208 142 A CA 0.159 52.204 52.037 0.014 0.000 0.960 142 A CB -0.525 18.485 19.000 0.016 0.000 1.099 142 A HN 0.678 nan 8.150 nan 0.000 0.542 143 C N -1.850 117.496 119.300 0.077 0.000 2.719 143 C HA 0.906 5.366 4.460 -0.000 0.000 0.327 143 C C 1.033 176.085 174.990 0.103 0.000 1.238 143 C CA 0.194 59.273 59.018 0.101 0.000 1.727 143 C CB 1.559 29.375 27.740 0.128 0.000 2.256 143 C HN 0.535 nan 8.230 nan 0.000 0.489 144 S N -0.897 114.879 115.700 0.128 0.000 2.483 144 S HA 0.257 4.727 4.470 -0.000 0.000 0.280 144 S C -0.473 174.249 174.600 0.203 0.000 1.059 144 S CA -0.072 58.208 58.200 0.134 0.000 1.359 144 S CB -0.173 63.093 63.200 0.111 0.000 1.171 144 S HN 0.864 nan 8.310 nan 0.000 0.625 145 F N 3.095 123.060 119.950 0.026 0.000 2.495 145 F HA 0.525 5.052 4.527 -0.000 0.000 0.327 145 F C -0.139 175.674 175.800 0.020 0.000 1.103 145 F CA -0.540 57.471 58.000 0.020 0.000 0.949 145 F CB 1.280 40.290 39.000 0.017 0.000 1.142 145 F HN 0.115 nan 8.300 nan 0.000 0.457 146 E N 2.663 122.426 120.200 -0.729 0.000 2.038 146 E HA -0.224 4.126 4.350 -0.000 0.000 0.181 146 E C -0.918 175.558 176.600 -0.207 0.000 1.383 146 E CA 0.727 56.803 56.400 -0.540 0.000 0.677 146 E CB -1.020 28.243 29.700 -0.729 0.000 1.051 146 E HN 0.448 nan 8.360 nan 0.000 0.317 147 T N 1.346 115.828 114.554 -0.120 0.000 2.892 147 T HA 0.255 4.605 4.350 -0.000 0.000 0.311 147 T C -0.215 174.412 174.700 -0.122 0.000 1.033 147 T CA -0.648 61.424 62.100 -0.046 0.000 0.991 147 T CB 0.663 69.564 68.868 0.055 0.000 0.981 147 T HN 0.169 nan 8.240 nan 0.000 0.457 148 N N 1.566 120.154 118.700 -0.187 0.000 2.508 148 N HA 0.743 5.483 4.740 -0.000 0.000 0.285 148 N C 0.046 175.132 175.510 -0.707 0.000 1.144 148 N CA -0.784 52.077 53.050 -0.314 0.000 0.978 148 N CB 1.496 39.845 38.487 -0.230 0.000 1.180 148 N HN 0.804 nan 8.380 nan 0.000 0.484 149 G N 0.413 108.733 108.800 -0.800 0.000 2.368 149 G HA2 0.164 4.124 3.960 -0.000 0.000 0.303 149 G HA3 0.164 4.124 3.960 -0.000 0.000 0.303 149 G C -1.761 172.672 174.900 -0.778 0.000 1.590 149 G CA -0.982 43.257 45.100 -1.435 0.000 0.938 149 G HN 0.591 nan 8.290 nan 0.000 0.675 150 R N -0.039 120.079 120.500 -0.636 0.000 2.460 150 R HA 0.800 5.140 4.340 -0.000 0.000 0.303 150 R C -1.122 174.977 176.300 -0.335 0.000 0.968 150 R CA -0.537 55.284 56.100 -0.464 0.000 0.889 150 R CB 1.969 31.862 30.300 -0.678 0.000 1.123 150 R HN 0.596 nan 8.270 nan 0.000 0.455 151 V N 3.477 123.243 119.914 -0.247 0.000 2.577 151 V HA 0.822 4.942 4.120 -0.000 0.000 0.303 151 V C -0.848 175.156 176.094 -0.149 0.000 1.042 151 V CA -0.388 61.769 62.300 -0.240 0.000 0.872 151 V CB 1.554 33.103 31.823 -0.457 0.000 0.998 151 V HN 1.001 nan 8.190 nan 0.000 0.423 152 A N 5.652 128.428 122.820 -0.073 0.000 2.475 152 A HA 0.992 5.312 4.320 -0.000 0.000 0.301 152 A C -1.464 176.303 177.584 0.304 0.000 1.059 152 A CA -0.573 51.561 52.037 0.162 0.000 0.710 152 A CB 1.683 20.850 19.000 0.278 0.000 1.288 152 A HN 0.739 nan 8.150 nan 0.000 0.408 153 L N 1.000 122.516 121.223 0.488 0.000 2.381 153 L HA 0.819 5.159 4.340 -0.000 0.000 0.268 153 L C 0.374 177.543 176.870 0.499 0.000 0.997 153 L CA -0.588 54.546 54.840 0.491 0.000 0.818 153 L CB 2.615 44.853 42.059 0.299 0.000 1.310 153 L HN 0.929 nan 8.230 nan 0.000 0.416 154 G N 1.020 110.061 108.800 0.402 0.000 2.660 154 G HA2 0.695 4.655 3.960 -0.000 0.000 0.294 154 G HA3 0.695 4.655 3.960 -0.000 0.000 0.294 154 G C -2.318 172.727 174.900 0.241 0.000 1.369 154 G CA -0.358 44.804 45.100 0.103 0.000 0.912 154 G HN 0.292 nan 8.290 nan 0.000 0.479 155 F N 1.159 121.127 119.950 0.030 0.000 2.576 155 F HA 0.742 5.269 4.527 -0.000 0.000 0.313 155 F C -1.141 174.667 175.800 0.015 0.000 1.078 155 F CA -1.294 56.744 58.000 0.064 0.000 0.921 155 F CB 2.658 41.715 39.000 0.095 0.000 1.232 155 F HN 0.447 nan 8.300 nan 0.000 0.459 156 N N 3.501 121.519 118.700 -1.136 0.000 2.371 156 N HA 0.204 4.944 4.740 -0.000 0.000 0.291 156 N C -0.347 174.463 175.510 -1.167 0.000 1.053 156 N CA -0.591 51.967 53.050 -0.820 0.000 0.870 156 N CB 1.487 39.726 38.487 -0.413 0.000 1.503 156 N HN 0.712 nan 8.380 nan 0.000 0.485 157 D N 0.638 120.620 120.400 -0.697 0.000 2.355 157 D HA -0.065 4.575 4.640 -0.000 0.000 0.218 157 D C -0.254 175.899 176.300 -0.245 0.000 1.004 157 D CA 0.252 54.011 54.000 -0.402 0.000 0.880 157 D CB 0.078 40.803 40.800 -0.125 0.000 0.911 157 D HN 0.394 nan 8.370 nan 0.000 0.528 158 D N 0.563 120.827 120.400 -0.226 0.000 2.500 158 D HA 0.332 4.972 4.640 -0.000 0.000 0.219 158 D C 1.122 177.346 176.300 -0.127 0.000 1.137 158 D CA -0.410 53.508 54.000 -0.135 0.000 0.946 158 D CB 0.843 41.576 40.800 -0.111 0.000 1.022 158 D HN 0.051 nan 8.370 nan 0.000 0.518 159 A N 2.526 125.295 122.820 -0.085 0.000 2.131 159 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 159 A C 1.973 179.539 177.584 -0.029 0.000 1.158 159 A CA 1.688 53.701 52.037 -0.041 0.000 0.665 159 A CB -0.216 18.808 19.000 0.039 0.000 0.795 159 A HN 0.529 nan 8.150 nan 0.000 0.460 160 S N -0.938 114.743 115.700 -0.033 0.000 2.524 160 S HA 0.063 4.533 4.470 -0.000 0.000 0.216 160 S C 0.501 175.075 174.600 -0.044 0.000 0.987 160 S CA 0.179 58.362 58.200 -0.028 0.000 0.909 160 S CB -0.232 62.958 63.200 -0.016 0.000 0.781 160 S HN 0.467 nan 8.310 nan 0.000 0.521 161 D N 2.626 122.989 120.400 -0.062 0.000 2.372 161 D HA 0.200 4.840 4.640 -0.000 0.000 0.243 161 D C -0.061 176.192 176.300 -0.077 0.000 1.121 161 D CA 0.454 54.412 54.000 -0.070 0.000 0.898 161 D CB 0.976 41.726 40.800 -0.083 0.000 1.202 161 D HN 0.043 nan 8.370 nan 0.000 0.428 162 T N 3.562 118.071 114.554 -0.076 0.000 2.908 162 T HA 0.137 4.487 4.350 -0.000 0.000 0.325 162 T C -2.021 172.611 174.700 -0.114 0.000 1.092 162 T CA -0.504 61.545 62.100 -0.086 0.000 1.125 162 T CB 0.450 69.270 68.868 -0.080 0.000 1.016 162 T HN 0.367 nan 8.240 nan 0.000 0.550 163 P HA 0.344 nan 4.420 nan 0.000 0.276 163 P C -2.386 174.759 177.300 -0.258 0.000 1.252 163 P CA -1.349 61.641 63.100 -0.183 0.000 0.802 163 P CB -0.058 31.534 31.700 -0.179 0.000 1.035 164 P HA 0.180 nan 4.420 nan 0.000 0.272 164 P C 0.110 177.017 177.300 -0.655 0.000 1.240 164 P CA 0.184 63.011 63.100 -0.454 0.000 0.791 164 P CB 0.435 31.855 31.700 -0.467 0.000 0.978 165 T N -2.168 112.167 114.554 -0.365 0.000 2.993 165 T HA 0.133 4.483 4.350 -0.000 0.000 0.260 165 T C 0.101 174.870 174.700 0.115 0.000 0.939 165 T CA 0.329 62.352 62.100 -0.129 0.000 0.886 165 T CB 0.210 69.043 68.868 -0.059 0.000 1.209 165 T HN 0.356 nan 8.240 nan 0.000 0.518 166 T N 1.279 115.874 114.554 0.068 0.000 2.887 166 T HA 0.394 4.744 4.350 -0.000 0.000 0.288 166 T C 0.869 175.698 174.700 0.215 0.000 1.021 166 T CA -0.767 61.414 62.100 0.136 0.000 1.000 166 T CB 2.819 71.722 68.868 0.058 0.000 1.034 166 T HN -0.124 nan 8.240 nan 0.000 0.467 167 K N 1.037 121.527 120.400 0.150 0.000 2.044 167 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 167 K C 2.091 178.820 176.600 0.216 0.000 1.049 167 K CA 1.358 57.721 56.287 0.127 0.000 0.927 167 K CB -0.357 32.163 32.500 0.034 0.000 0.713 167 K HN 0.374 nan 8.250 nan 0.000 0.443 168 V N 0.449 120.465 119.914 0.170 0.000 2.255 168 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 168 V C 2.434 178.598 176.094 0.117 0.000 1.051 168 V CA 2.213 64.611 62.300 0.163 0.000 1.018 168 V CB -1.282 30.597 31.823 0.093 0.000 0.641 168 V HN 0.511 nan 8.190 nan 0.000 0.445 169 G N -0.549 108.293 108.800 0.070 0.000 2.529 169 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.219 169 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.219 169 G C 1.572 176.464 174.900 -0.013 0.000 1.177 169 G CA 1.358 46.464 45.100 0.010 0.000 0.773 169 G HN 0.489 nan 8.290 nan 0.000 0.573 170 F N 0.567 120.422 119.950 -0.158 0.000 2.069 170 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 170 F C 2.507 178.115 175.800 -0.320 0.000 1.113 170 F CA 1.674 59.526 58.000 -0.246 0.000 1.214 170 F CB -0.318 38.547 39.000 -0.225 0.000 0.978 170 F HN 0.233 nan 8.300 nan 0.000 0.474 171 Y N -0.170 120.115 120.300 -0.025 0.000 2.574 171 Y HA -0.154 4.396 4.550 -0.000 0.000 0.294 171 Y C 1.707 177.412 175.900 -0.325 0.000 1.142 171 Y CA 0.641 58.480 58.100 -0.434 0.000 1.314 171 Y CB -0.369 37.962 38.460 -0.214 0.000 0.991 171 Y HN 0.058 nan 8.280 nan 0.000 0.555 172 D N 0.031 120.409 120.400 -0.038 0.000 2.340 172 D HA 0.065 4.705 4.640 -0.000 0.000 0.220 172 D C 0.448 176.733 176.300 -0.024 0.000 1.039 172 D CA 0.296 54.301 54.000 0.008 0.000 0.866 172 D CB 0.007 40.815 40.800 0.012 0.000 0.913 172 D HN 0.239 nan 8.370 nan 0.000 0.523 173 L N -0.072 121.083 121.223 -0.113 0.000 2.482 173 L HA 0.109 4.449 4.340 -0.000 0.000 0.273 173 L C 2.154 179.031 176.870 0.012 0.000 1.228 173 L CA -0.121 54.652 54.840 -0.111 0.000 0.827 173 L CB 0.623 42.525 42.059 -0.262 0.000 1.099 173 L HN 0.024 nan 8.230 nan 0.000 0.494 174 G N 1.236 110.030 108.800 -0.010 0.000 2.513 174 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 174 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 174 G C 0.568 175.513 174.900 0.075 0.000 1.160 174 G CA 0.801 45.921 45.100 0.033 0.000 0.767 174 G HN 0.591 nan 8.290 nan 0.000 0.571 175 K N -0.374 120.085 120.400 0.099 0.000 2.535 175 K HA 0.492 4.812 4.320 -0.000 0.000 0.251 175 K C -1.435 175.238 176.600 0.122 0.000 0.942 175 K CA -0.926 55.413 56.287 0.087 0.000 0.798 175 K CB 1.358 33.930 32.500 0.121 0.000 1.267 175 K HN 0.577 nan 8.250 nan 0.000 0.434 176 H N -0.217 118.880 119.070 0.046 0.000 3.016 176 H HA 0.743 5.299 4.556 -0.000 0.000 0.362 176 H C -1.842 173.580 175.328 0.156 0.000 1.233 176 H CA -1.135 54.951 56.048 0.063 0.000 1.124 176 H CB 1.913 31.656 29.762 -0.032 0.000 1.850 176 H HN 0.234 nan 8.280 nan 0.000 0.549 177 V N 1.143 121.258 119.914 0.335 0.000 2.808 177 V HA 0.528 4.648 4.120 -0.000 0.000 0.308 177 V C -1.507 174.791 176.094 0.341 0.000 1.099 177 V CA -0.452 61.998 62.300 0.249 0.000 0.920 177 V CB 1.984 33.900 31.823 0.155 0.000 1.014 177 V HN 0.989 nan 8.190 nan 0.000 0.425 178 E N 2.561 122.927 120.200 0.276 0.000 2.263 178 E HA 0.879 5.229 4.350 -0.000 0.000 0.264 178 E C -0.640 176.022 176.600 0.103 0.000 0.923 178 E CA -0.466 56.072 56.400 0.230 0.000 0.802 178 E CB 2.201 32.052 29.700 0.250 0.000 1.228 178 E HN 0.774 nan 8.360 nan 0.000 0.417 179 T N -0.776 113.797 114.554 0.031 0.000 2.749 179 T HA 0.696 5.046 4.350 -0.000 0.000 0.310 179 T C -1.712 172.949 174.700 -0.064 0.000 1.496 179 T CA -0.368 61.730 62.100 -0.004 0.000 1.006 179 T CB 0.910 69.784 68.868 0.011 0.000 1.457 179 T HN 0.546 nan 8.240 nan 0.000 0.497 180 A N 1.001 123.796 122.820 -0.040 0.000 2.295 180 A HA 0.799 5.119 4.320 -0.000 0.000 0.318 180 A C 1.638 179.209 177.584 -0.021 0.000 1.134 180 A CA 0.230 52.221 52.037 -0.078 0.000 0.827 180 A CB 0.470 19.432 19.000 -0.064 0.000 1.136 180 A HN 1.444 nan 8.150 nan 0.000 0.493 181 A N 0.901 123.687 122.820 -0.058 0.000 1.954 181 A HA -0.263 4.057 4.320 -0.000 0.000 0.222 181 A C 1.577 179.305 177.584 0.241 0.000 1.199 181 A CA 2.490 54.594 52.037 0.111 0.000 0.657 181 A CB -0.623 18.403 19.000 0.044 0.000 0.823 181 A HN 0.913 nan 8.150 nan 0.000 0.463 182 Q N -0.736 119.146 119.800 0.137 0.000 2.246 182 Q HA 0.274 4.614 4.340 -0.000 0.000 0.202 182 Q C -0.300 175.786 176.000 0.143 0.000 0.883 182 Q CA 0.494 56.382 55.803 0.141 0.000 0.952 182 Q CB -0.228 28.562 28.738 0.086 0.000 1.078 182 Q HN 0.300 nan 8.270 nan 0.000 0.493 183 T N 1.073 115.741 114.554 0.191 0.000 2.815 183 T HA 0.702 5.051 4.350 -0.000 0.000 0.289 183 T C -0.360 174.496 174.700 0.260 0.000 1.000 183 T CA -0.650 61.549 62.100 0.165 0.000 0.958 183 T CB 1.271 70.202 68.868 0.105 0.000 0.944 183 T HN 0.358 nan 8.240 nan 0.000 0.442 184 A N 3.507 126.443 122.820 0.193 0.000 2.466 184 A HA 0.662 4.982 4.320 -0.000 0.000 0.238 184 A C 0.276 177.996 177.584 0.226 0.000 1.074 184 A CA 0.098 52.270 52.037 0.225 0.000 0.774 184 A CB 0.229 19.280 19.000 0.084 0.000 1.015 184 A HN 0.626 nan 8.150 nan 0.000 0.498 185 K N 0.243 120.806 120.400 0.271 0.000 2.568 185 K HA 0.518 4.838 4.320 -0.000 0.000 0.273 185 K C -2.092 174.614 176.600 0.177 0.000 0.951 185 K CA -0.452 55.946 56.287 0.185 0.000 0.854 185 K CB 1.714 34.313 32.500 0.166 0.000 1.424 185 K HN 0.629 nan 8.250 nan 0.000 0.427 186 D N 1.272 121.746 120.400 0.123 0.000 2.433 186 D HA 0.400 5.040 4.640 -0.000 0.000 0.236 186 D C -1.222 175.136 176.300 0.097 0.000 1.026 186 D CA -0.428 53.636 54.000 0.106 0.000 0.884 186 D CB 1.824 42.666 40.800 0.070 0.000 1.384 186 D HN 0.304 nan 8.370 nan 0.000 0.477 187 L N 2.046 123.325 121.223 0.093 0.000 2.343 187 L HA 0.448 4.788 4.340 -0.000 0.000 0.278 187 L C -1.083 175.816 176.870 0.048 0.000 0.996 187 L CA -0.985 53.907 54.840 0.086 0.000 0.831 187 L CB 1.454 43.585 42.059 0.121 0.000 1.232 187 L HN 0.210 nan 8.230 nan 0.000 0.413 188 V N 5.155 125.087 119.914 0.030 0.000 2.333 188 V HA 0.546 4.666 4.120 -0.000 0.000 0.274 188 V C 0.056 176.134 176.094 -0.027 0.000 1.028 188 V CA -0.621 61.681 62.300 0.003 0.000 0.851 188 V CB 0.910 32.738 31.823 0.008 0.000 1.000 188 V HN 0.564 nan 8.190 nan 0.000 0.456 189 I N 6.725 127.242 120.570 -0.088 0.000 2.556 189 I HA 0.375 4.545 4.170 -0.000 0.000 0.284 189 I C -1.940 174.122 176.117 -0.092 0.000 1.114 189 I CA -2.115 59.053 61.300 -0.220 0.000 1.418 189 I CB 0.333 38.063 38.000 -0.451 0.000 1.394 189 I HN 0.462 nan 8.210 nan 0.000 0.552 190 P HA 0.248 nan 4.420 nan 0.000 0.271 190 P C -0.561 176.807 177.300 0.115 0.000 1.218 190 P CA -0.209 62.911 63.100 0.034 0.000 0.780 190 P CB 0.888 32.617 31.700 0.050 0.000 0.901 191 V N 2.467 122.459 119.914 0.130 0.000 2.628 191 V HA 0.357 4.477 4.120 -0.000 0.000 0.306 191 V C -0.041 176.137 176.094 0.141 0.000 1.045 191 V CA -0.576 61.857 62.300 0.221 0.000 0.905 191 V CB 1.821 33.733 31.823 0.148 0.000 0.997 191 V HN 0.619 nan 8.190 nan 0.000 0.436 192 D N 2.373 122.868 120.400 0.159 0.000 2.385 192 D HA 0.417 5.057 4.640 -0.000 0.000 0.254 192 D C 0.848 177.190 176.300 0.070 0.000 1.053 192 D CA -0.514 53.530 54.000 0.074 0.000 0.992 192 D CB 1.674 42.493 40.800 0.031 0.000 1.145 192 D HN 0.573 nan 8.370 nan 0.000 0.523 193 G N -0.628 108.188 108.800 0.027 0.000 3.314 193 G HA2 0.005 3.965 3.960 -0.000 0.000 0.238 193 G HA3 0.005 3.965 3.960 -0.000 0.000 0.238 193 G C 0.274 175.162 174.900 -0.020 0.000 1.184 193 G CA -0.481 44.623 45.100 0.006 0.000 0.806 193 G HN 0.238 nan 8.290 nan 0.000 0.536 194 K N 1.272 121.662 120.400 -0.018 0.000 2.368 194 K HA 0.231 4.551 4.320 -0.000 0.000 0.282 194 K C -0.321 176.199 176.600 -0.132 0.000 1.035 194 K CA 0.246 56.496 56.287 -0.060 0.000 0.973 194 K CB 0.854 33.326 32.500 -0.047 0.000 0.957 194 K HN -0.025 nan 8.250 nan 0.000 0.474 195 T N 4.580 119.037 114.554 -0.162 0.000 2.767 195 T HA 0.333 4.683 4.350 -0.000 0.000 0.288 195 T C -0.074 174.455 174.700 -0.285 0.000 0.963 195 T CA -0.783 61.173 62.100 -0.241 0.000 1.019 195 T CB 0.679 69.436 68.868 -0.186 0.000 0.923 195 T HN 0.558 nan 8.240 nan 0.000 0.468 196 R N 1.244 121.501 120.500 -0.405 0.000 2.836 196 R HA 0.656 4.996 4.340 -0.000 0.000 0.269 196 R C -1.200 175.041 176.300 -0.099 0.000 1.010 196 R CA -1.070 54.873 56.100 -0.261 0.000 0.930 196 R CB 0.867 31.084 30.300 -0.138 0.000 1.218 196 R HN 0.281 nan 8.270 nan 0.000 0.473 197 F N 1.155 121.169 119.950 0.108 0.000 2.518 197 F HA 0.245 4.772 4.527 0.000 0.000 0.359 197 F C 0.870 176.843 175.800 0.288 0.000 1.118 197 F CA -0.246 57.854 58.000 0.167 0.000 1.287 197 F CB 0.463 39.528 39.000 0.107 0.000 1.132 197 F HN 0.234 nan 8.300 nan 0.000 0.587 198 I N 3.044 123.900 120.570 0.477 0.000 2.519 198 I HA 0.201 4.371 4.170 -0.000 0.000 0.287 198 I C 0.369 176.589 176.117 0.172 0.000 1.047 198 I CA -0.863 60.583 61.300 0.244 0.000 1.381 198 I CB 0.976 39.045 38.000 0.114 0.000 1.417 198 I HN 0.484 nan 8.210 nan 0.000 0.540 199 R N 5.136 125.691 120.500 0.092 0.000 2.421 199 R HA 0.010 4.350 4.340 -0.000 0.000 0.305 199 R C 0.048 176.362 176.300 0.023 0.000 1.039 199 R CA 0.221 56.359 56.100 0.063 0.000 1.003 199 R CB 0.356 30.687 30.300 0.051 0.000 0.959 199 R HN 0.595 nan 8.270 nan 0.000 0.427 200 D N 1.733 122.137 120.400 0.007 0.000 2.305 200 D HA -0.017 4.623 4.640 -0.000 0.000 0.206 200 D C 0.009 176.289 176.300 -0.033 0.000 0.974 200 D CA 1.139 55.129 54.000 -0.016 0.000 0.871 200 D CB 0.384 41.163 40.800 -0.036 0.000 0.947 200 D HN 0.654 nan 8.370 nan 0.000 0.516 201 S N -1.576 114.106 115.700 -0.029 0.000 2.636 201 S HA 0.491 4.960 4.470 -0.000 0.000 0.268 201 S C 0.506 175.092 174.600 -0.024 0.000 1.159 201 S CA -0.175 58.002 58.200 -0.038 0.000 0.815 201 S CB 1.421 64.594 63.200 -0.046 0.000 1.130 201 S HN -0.095 nan 8.310 nan 0.000 0.471 202 A N 1.107 123.911 122.820 -0.026 0.000 2.131 202 A HA 0.093 4.413 4.320 -0.000 0.000 0.220 202 A C 1.761 179.340 177.584 -0.009 0.000 1.158 202 A CA 1.773 53.803 52.037 -0.011 0.000 0.665 202 A CB -1.164 17.832 19.000 -0.005 0.000 0.795 202 A HN 1.537 nan 8.150 nan 0.000 0.460 203 S N -0.283 115.407 115.700 -0.017 0.000 2.597 203 S HA 0.144 4.614 4.470 -0.000 0.000 0.224 203 S C -0.175 174.419 174.600 -0.010 0.000 0.955 203 S CA -0.568 57.622 58.200 -0.016 0.000 0.933 203 S CB -0.048 63.137 63.200 -0.025 0.000 0.788 203 S HN 0.411 nan 8.310 nan 0.000 0.488 204 D N 2.936 123.335 120.400 -0.003 0.000 2.339 204 D HA 0.126 4.766 4.640 -0.000 0.000 0.245 204 D C -0.417 175.896 176.300 0.022 0.000 1.115 204 D CA 0.021 54.025 54.000 0.007 0.000 0.917 204 D CB 0.601 41.413 40.800 0.019 0.000 1.192 204 D HN 0.121 nan 8.370 nan 0.000 0.428 205 D N 1.085 121.502 120.400 0.028 0.000 2.348 205 D HA 0.085 4.725 4.640 -0.000 0.000 0.259 205 D C 0.934 177.265 176.300 0.052 0.000 1.296 205 D CA -0.272 53.749 54.000 0.034 0.000 0.931 205 D CB 0.675 41.495 40.800 0.034 0.000 1.067 205 D HN 0.337 nan 8.370 nan 0.000 0.503 206 A N 5.278 128.125 122.820 0.045 0.000 1.971 206 A HA -0.272 4.048 4.320 -0.000 0.000 0.222 206 A C 2.036 179.659 177.584 0.065 0.000 1.182 206 A CA 1.554 53.627 52.037 0.059 0.000 0.649 206 A CB -0.293 18.732 19.000 0.041 0.000 0.818 206 A HN 0.644 nan 8.150 nan 0.000 0.458 207 K N -1.072 119.354 120.400 0.043 0.000 2.283 207 K HA 0.081 4.401 4.320 -0.000 0.000 0.202 207 K C 1.795 178.428 176.600 0.054 0.000 1.048 207 K CA 0.923 57.230 56.287 0.034 0.000 0.948 207 K CB -0.171 32.338 32.500 0.015 0.000 0.742 207 K HN 0.533 nan 8.250 nan 0.000 0.458 208 L N 0.075 121.343 121.223 0.075 0.000 2.298 208 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 208 L C 1.704 178.665 176.870 0.153 0.000 1.084 208 L CA 0.610 55.511 54.840 0.101 0.000 0.816 208 L CB 0.394 42.516 42.059 0.105 0.000 0.967 208 L HN -0.041 nan 8.230 nan 0.000 0.460 209 V N -1.641 118.376 119.914 0.172 0.000 2.922 209 V HA 0.071 4.191 4.120 -0.000 0.000 0.242 209 V C 0.213 176.500 176.094 0.322 0.000 1.094 209 V CA 0.270 62.721 62.300 0.251 0.000 1.106 209 V CB 0.094 32.041 31.823 0.207 0.000 0.799 209 V HN 0.236 nan 8.190 nan 0.000 0.474 210 D N -0.449 120.098 120.400 0.246 0.000 2.264 210 D HA 0.207 4.847 4.640 -0.000 0.000 0.249 210 D C 0.527 177.039 176.300 0.354 0.000 1.070 210 D CA -0.342 53.835 54.000 0.295 0.000 0.912 210 D CB 1.843 42.765 40.800 0.202 0.000 1.193 210 D HN 0.101 nan 8.370 nan 0.000 0.427 211 F N 0.798 120.931 119.950 0.306 0.000 2.187 211 F HA 0.143 4.670 4.527 -0.000 0.000 0.295 211 F C 1.111 177.106 175.800 0.326 0.000 1.091 211 F CA 1.445 59.633 58.000 0.314 0.000 1.308 211 F CB 0.440 39.661 39.000 0.368 0.000 1.030 211 F HN 0.522 nan 8.300 nan 0.000 0.487 212 G N -0.244 108.795 108.800 0.398 0.000 2.323 212 G HA2 0.299 4.259 3.960 -0.000 0.000 0.291 212 G HA3 0.299 4.259 3.960 -0.000 0.000 0.291 212 G C -1.746 173.285 174.900 0.218 0.000 1.278 212 G CA -0.902 44.295 45.100 0.162 0.000 0.860 212 G HN 0.285 nan 8.290 nan 0.000 0.504 213 R N -0.538 119.925 120.500 -0.062 0.000 2.686 213 R HA 0.736 5.075 4.340 -0.000 0.000 0.283 213 R C -1.167 175.244 176.300 0.185 0.000 0.978 213 R CA -0.823 55.339 56.100 0.103 0.000 0.897 213 R CB 1.525 31.825 30.300 0.000 0.000 1.192 213 R HN 0.488 nan 8.270 nan 0.000 0.457 214 I N 3.875 124.691 120.570 0.410 0.000 2.460 214 I HA 0.419 4.589 4.170 -0.000 0.000 0.298 214 I C -0.643 175.773 176.117 0.497 0.000 0.989 214 I CA -1.129 60.473 61.300 0.504 0.000 1.173 214 I CB 2.129 40.430 38.000 0.501 0.000 1.338 214 I HN 0.288 nan 8.210 nan 0.000 0.456 215 V N 6.205 126.395 119.914 0.459 0.000 2.638 215 V HA 0.410 4.530 4.120 -0.000 0.000 0.306 215 V C -0.629 175.809 176.094 0.574 0.000 1.052 215 V CA -0.661 61.919 62.300 0.466 0.000 0.885 215 V CB 2.131 34.186 31.823 0.388 0.000 0.999 215 V HN 0.444 nan 8.190 nan 0.000 0.424 216 L N 3.533 125.064 121.223 0.514 0.000 2.334 216 L HA 0.944 5.284 4.340 -0.000 0.000 0.273 216 L C -0.187 176.800 176.870 0.194 0.000 1.013 216 L CA 0.363 55.432 54.840 0.381 0.000 0.816 216 L CB 2.090 44.412 42.059 0.438 0.000 1.278 216 L HN 0.731 nan 8.230 nan 0.000 0.431 217 S N 1.767 117.434 115.700 -0.056 0.000 2.548 217 S HA 0.896 5.366 4.470 -0.000 0.000 0.276 217 S C -1.021 173.409 174.600 -0.283 0.000 1.129 217 S CA 0.095 58.097 58.200 -0.330 0.000 0.931 217 S CB 1.192 63.908 63.200 -0.807 0.000 1.068 217 S HN 1.067 nan 8.310 nan 0.000 0.480 218 T N 1.489 115.893 114.554 -0.250 0.000 2.900 218 T HA 0.852 5.202 4.350 -0.000 0.000 0.303 218 T C -1.152 173.543 174.700 -0.008 0.000 1.142 218 T CA -0.703 61.298 62.100 -0.164 0.000 1.007 218 T CB 1.312 70.096 68.868 -0.140 0.000 1.156 218 T HN 1.298 nan 8.240 nan 0.000 0.490 219 Y N -2.129 118.236 120.300 0.108 0.000 2.810 219 Y HA 0.597 5.147 4.550 -0.000 0.000 0.355 219 Y C 0.570 176.566 175.900 0.160 0.000 1.211 219 Y CA -0.693 57.460 58.100 0.089 0.000 1.112 219 Y CB 0.318 38.736 38.460 -0.069 0.000 1.383 219 Y HN 1.580 nan 8.280 nan 0.000 0.458 220 G N -0.082 108.903 108.800 0.309 0.000 2.136 220 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 220 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 220 G C -0.589 174.264 174.900 -0.079 0.000 0.989 220 G CA 0.025 45.176 45.100 0.085 0.000 0.682 220 G HN 0.693 nan 8.290 nan 0.000 0.522 221 F N 0.299 120.235 119.950 -0.022 0.000 2.378 221 F HA 0.471 4.998 4.527 -0.000 0.000 0.325 221 F C 1.439 177.230 175.800 -0.015 0.000 1.097 221 F CA -0.481 57.502 58.000 -0.028 0.000 1.079 221 F CB 0.853 39.834 39.000 -0.032 0.000 1.240 221 F HN -0.087 nan 8.300 nan 0.000 0.519 222 D N 0.299 120.786 120.400 0.146 0.000 2.201 222 D HA 0.000 4.640 4.640 -0.000 0.000 0.209 222 D C 0.227 176.581 176.300 0.091 0.000 0.961 222 D CA 1.085 55.133 54.000 0.081 0.000 0.861 222 D CB 0.170 40.990 40.800 0.033 0.000 0.997 222 D HN 0.369 nan 8.370 nan 0.000 0.486 223 K N 0.645 121.117 120.400 0.120 0.000 2.156 223 K HA 0.485 4.805 4.320 -0.000 0.000 0.271 223 K C 0.563 177.199 176.600 0.061 0.000 0.995 223 K CA -0.463 55.871 56.287 0.078 0.000 0.890 223 K CB 2.328 34.870 32.500 0.071 0.000 1.073 223 K HN -0.150 nan 8.250 nan 0.000 0.454 224 A N 3.132 125.967 122.820 0.025 0.000 1.821 224 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 224 A C 0.252 177.811 177.584 -0.042 0.000 1.214 224 A CA 1.346 53.379 52.037 -0.007 0.000 0.608 224 A CB -0.041 18.956 19.000 -0.006 0.000 0.862 224 A HN 0.675 nan 8.150 nan 0.000 0.448 225 D N 0.739 121.121 120.400 -0.029 0.000 2.472 225 D HA 0.456 5.096 4.640 -0.000 0.000 0.234 225 D C -0.925 175.359 176.300 -0.028 0.000 1.088 225 D CA 0.304 54.280 54.000 -0.041 0.000 0.882 225 D CB 0.895 41.675 40.800 -0.033 0.000 1.037 225 D HN 0.382 nan 8.370 nan 0.000 0.520 226 T N -1.906 112.623 114.554 -0.042 0.000 2.923 226 T HA 0.353 4.703 4.350 -0.000 0.000 0.311 226 T C -0.099 174.579 174.700 -0.036 0.000 1.183 226 T CA -0.805 61.285 62.100 -0.018 0.000 1.020 226 T CB 1.538 70.414 68.868 0.013 0.000 1.165 226 T HN -0.099 nan 8.240 nan 0.000 0.482 227 V N 2.765 122.671 119.914 -0.014 0.000 2.555 227 V HA 0.182 4.302 4.120 -0.000 0.000 0.286 227 V C 0.928 177.032 176.094 0.016 0.000 1.044 227 V CA -0.009 62.284 62.300 -0.012 0.000 1.026 227 V CB 1.239 33.059 31.823 -0.004 0.000 0.981 227 V HN 0.916 nan 8.190 nan 0.000 0.480 228 V N 3.594 123.523 119.914 0.026 0.000 3.212 228 V HA 0.522 4.642 4.120 -0.000 0.000 0.244 228 V C 0.934 177.107 176.094 0.132 0.000 1.151 228 V CA 1.262 63.627 62.300 0.109 0.000 1.119 228 V CB 0.428 32.334 31.823 0.138 0.000 0.838 228 V HN 1.024 nan 8.190 nan 0.000 0.470 229 G N -0.533 108.322 108.800 0.090 0.000 2.428 229 G HA2 0.547 4.507 3.960 -0.000 0.000 0.304 229 G HA3 0.547 4.507 3.960 -0.000 0.000 0.304 229 G C -1.897 172.977 174.900 -0.044 0.000 1.303 229 G CA -0.549 44.533 45.100 -0.031 0.000 0.825 229 G HN 0.164 nan 8.290 nan 0.000 0.484 230 E N -0.964 119.142 120.200 -0.157 0.000 2.369 230 E HA 0.651 5.001 4.350 -0.000 0.000 0.270 230 E C -1.126 175.328 176.600 -0.243 0.000 0.909 230 E CA -0.808 55.455 56.400 -0.229 0.000 0.775 230 E CB 3.008 32.489 29.700 -0.365 0.000 1.270 230 E HN 0.277 nan 8.360 nan 0.000 0.445 231 L N 2.204 123.205 121.223 -0.370 0.000 2.341 231 L HA 0.551 4.891 4.340 -0.000 0.000 0.278 231 L C -1.279 175.292 176.870 -0.498 0.000 1.005 231 L CA -0.642 54.049 54.840 -0.248 0.000 0.818 231 L CB 0.746 42.706 42.059 -0.166 0.000 1.259 231 L HN 0.465 nan 8.230 nan 0.000 0.418 232 F N 3.106 123.013 119.950 -0.071 0.000 2.546 232 F HA 0.588 5.115 4.527 0.000 0.000 0.320 232 F C 0.128 175.870 175.800 -0.096 0.000 1.076 232 F CA -0.745 57.203 58.000 -0.087 0.000 0.928 232 F CB 1.898 40.857 39.000 -0.067 0.000 1.189 232 F HN 0.161 nan 8.300 nan 0.000 0.465 233 I N 1.123 121.747 120.570 0.090 0.000 2.441 233 I HA 0.541 4.711 4.170 -0.000 0.000 0.295 233 I C -0.927 175.230 176.117 0.066 0.000 0.994 233 I CA -0.825 60.495 61.300 0.034 0.000 1.144 233 I CB 1.793 39.777 38.000 -0.028 0.000 1.314 233 I HN 0.550 nan 8.210 nan 0.000 0.445 234 Q N 5.449 125.274 119.800 0.042 0.000 2.325 234 Q HA 0.483 4.823 4.340 -0.000 0.000 0.270 234 Q C -1.792 174.227 176.000 0.031 0.000 1.020 234 Q CA -0.699 55.079 55.803 -0.042 0.000 0.785 234 Q CB 1.752 30.461 28.738 -0.048 0.000 1.259 234 Q HN 0.679 nan 8.270 nan 0.000 0.452 235 Y N -0.471 119.843 120.300 0.023 0.000 2.638 235 Y HA 0.843 5.393 4.550 -0.000 0.000 0.339 235 Y C -1.187 174.720 175.900 0.010 0.000 1.084 235 Y CA -1.239 56.878 58.100 0.028 0.000 1.068 235 Y CB 1.805 40.336 38.460 0.119 0.000 1.294 235 Y HN 0.303 nan 8.280 nan 0.000 0.480 236 T N 3.264 118.006 114.554 0.313 0.000 3.186 236 T HA 0.545 4.895 4.350 -0.000 0.000 0.320 236 T C -0.962 173.818 174.700 0.133 0.000 0.955 236 T CA -0.385 61.829 62.100 0.190 0.000 1.030 236 T CB 0.155 69.058 68.868 0.059 0.000 1.013 236 T HN 0.629 nan 8.240 nan 0.000 0.454 237 I N 2.087 122.728 120.570 0.119 0.000 2.846 237 I HA 0.675 4.845 4.170 -0.000 0.000 0.307 237 I C -0.611 175.475 176.117 -0.051 0.000 1.053 237 I CA -1.424 59.862 61.300 -0.023 0.000 1.050 237 I CB 2.405 40.306 38.000 -0.165 0.000 1.239 237 I HN 0.233 nan 8.210 nan 0.000 0.439 238 V N 5.446 125.314 119.914 -0.077 0.000 2.409 238 V HA 0.374 4.494 4.120 -0.000 0.000 0.290 238 V C -0.041 175.958 176.094 -0.158 0.000 1.017 238 V CA -0.512 61.723 62.300 -0.109 0.000 0.841 238 V CB 1.480 33.256 31.823 -0.078 0.000 1.003 238 V HN 0.443 nan 8.190 nan 0.000 0.426 239 L N 3.861 124.898 121.223 -0.311 0.000 2.375 239 L HA 0.500 4.840 4.340 -0.000 0.000 0.271 239 L C 1.087 177.687 176.870 -0.451 0.000 1.107 239 L CA 0.295 54.815 54.840 -0.532 0.000 0.806 239 L CB 1.779 43.151 42.059 -1.144 0.000 1.146 239 L HN 0.881 nan 8.230 nan 0.000 0.447 240 S N -1.309 114.297 115.700 -0.157 0.000 2.699 240 S HA 0.031 4.501 4.470 -0.000 0.000 0.277 240 S C -0.029 174.754 174.600 0.305 0.000 1.062 240 S CA -0.444 57.814 58.200 0.096 0.000 1.116 240 S CB 0.251 63.457 63.200 0.010 0.000 0.977 240 S HN 0.601 nan 8.310 nan 0.000 0.498 241 D N 4.491 125.082 120.400 0.318 0.000 2.428 241 D HA 0.540 5.180 4.640 -0.000 0.000 0.221 241 D C -3.054 173.383 176.300 0.227 0.000 1.123 241 D CA -2.044 52.095 54.000 0.231 0.000 0.869 241 D CB 1.397 42.287 40.800 0.151 0.000 1.032 241 D HN 0.136 nan 8.370 nan 0.000 0.506 242 P HA 0.217 nan 4.420 nan 0.000 0.271 242 P C -0.693 176.540 177.300 -0.112 0.000 1.216 242 P CA -0.201 62.781 63.100 -0.197 0.000 0.771 242 P CB 1.170 32.744 31.700 -0.210 0.000 0.864 243 T N -0.864 113.596 114.554 -0.156 0.000 2.671 243 T HA 0.452 4.802 4.350 -0.000 0.000 0.300 243 T C -0.578 174.065 174.700 -0.094 0.000 1.238 243 T CA -1.292 60.762 62.100 -0.076 0.000 1.020 243 T CB 0.674 69.534 68.868 -0.013 0.000 1.503 243 T HN 0.370 nan 8.240 nan 0.000 0.497 244 K N 0.779 121.148 120.400 -0.051 0.000 2.380 244 K HA 0.297 4.617 4.320 -0.000 0.000 0.267 244 K C -0.332 176.247 176.600 -0.035 0.000 0.990 244 K CA -0.329 55.933 56.287 -0.041 0.000 0.946 244 K CB -0.368 32.119 32.500 -0.021 0.000 0.937 244 K HN 0.551 nan 8.250 nan 0.000 0.491 245 T N 1.574 116.112 114.554 -0.027 0.000 2.934 245 T HA 0.162 4.512 4.350 -0.000 0.000 0.306 245 T C 0.493 175.198 174.700 0.010 0.000 1.042 245 T CA -0.056 62.039 62.100 -0.008 0.000 1.145 245 T CB 0.755 69.626 68.868 0.006 0.000 0.982 245 T HN 0.689 nan 8.240 nan 0.000 0.544 246 A N 3.088 125.921 122.820 0.021 0.000 2.280 246 A HA 0.427 4.747 4.320 -0.000 0.000 0.268 246 A C 0.562 178.164 177.584 0.031 0.000 1.111 246 A CA -0.622 51.428 52.037 0.022 0.000 0.814 246 A CB 0.198 19.213 19.000 0.026 0.000 1.093 246 A HN 0.837 nan 8.150 nan 0.000 0.498 247 K N -0.189 120.223 120.400 0.021 0.000 2.401 247 K HA 0.265 4.585 4.320 -0.000 0.000 0.278 247 K C -0.027 176.602 176.600 0.048 0.000 1.018 247 K CA 0.185 56.492 56.287 0.032 0.000 0.981 247 K CB 0.110 32.614 32.500 0.007 0.000 0.933 247 K HN 0.559 nan 8.250 nan 0.000 0.477 248 I N 2.270 122.903 120.570 0.105 0.000 4.057 248 I HA -0.029 4.141 4.170 -0.000 0.000 0.334 248 I C -0.067 176.215 176.117 0.275 0.000 1.308 248 I CA -0.147 61.262 61.300 0.183 0.000 1.125 248 I CB 0.553 38.684 38.000 0.217 0.000 1.034 248 I HN 0.513 nan 8.210 nan 0.000 0.401 249 S N 0.350 116.156 115.700 0.178 0.000 2.501 249 S HA 0.481 4.951 4.470 -0.000 0.000 0.301 249 S C -0.583 174.016 174.600 -0.001 0.000 1.096 249 S CA -0.678 57.614 58.200 0.155 0.000 1.063 249 S CB 2.281 65.519 63.200 0.064 0.000 1.042 249 S HN 0.187 nan 8.310 nan 0.000 0.494 250 Q N 1.142 120.952 119.800 0.017 0.000 2.241 250 Q HA 0.666 5.006 4.340 -0.000 0.000 0.254 250 Q C -1.159 174.840 176.000 -0.003 0.000 0.917 250 Q CA -0.825 54.966 55.803 -0.019 0.000 0.919 250 Q CB 1.348 30.114 28.738 0.045 0.000 1.237 250 Q HN 0.979 nan 8.270 nan 0.000 0.434 251 A N 2.341 125.078 122.820 -0.138 0.000 2.422 251 A HA 0.464 4.784 4.320 -0.000 0.000 0.302 251 A C -0.672 176.534 177.584 -0.631 0.000 1.041 251 A CA -0.715 51.128 52.037 -0.324 0.000 0.708 251 A CB 1.590 20.459 19.000 -0.220 0.000 1.257 251 A HN 0.829 nan 8.150 nan 0.000 0.414 252 S N 1.847 116.813 115.700 -1.224 0.000 2.560 252 S HA 0.046 4.516 4.470 -0.000 0.000 0.323 252 S C 0.050 174.295 174.600 -0.591 0.000 1.191 252 S CA -0.120 57.313 58.200 -1.278 0.000 1.231 252 S CB -0.445 61.669 63.200 -1.811 0.000 1.224 252 S HN 0.595 nan 8.310 nan 0.000 0.545 253 N N 2.765 121.235 118.700 -0.383 0.000 3.303 253 N HA 0.120 4.860 4.740 -0.000 0.000 0.304 253 N C -0.561 174.843 175.510 -0.177 0.000 1.302 253 N CA -0.208 52.704 53.050 -0.230 0.000 1.213 253 N CB -0.543 37.846 38.487 -0.164 0.000 1.481 253 N HN 0.794 nan 8.380 nan 0.000 0.546 254 D N 1.583 121.869 120.400 -0.190 0.000 3.091 254 D HA -0.281 4.359 4.640 -0.000 0.000 0.215 254 D C -1.010 175.236 176.300 -0.090 0.000 1.214 254 D CA 0.926 54.852 54.000 -0.124 0.000 0.870 254 D CB -0.339 40.409 40.800 -0.087 0.000 0.874 254 D HN 0.454 nan 8.370 nan 0.000 0.393 255 K N 0.659 121.008 120.400 -0.084 0.000 6.490 255 K HA 0.004 4.324 4.320 -0.000 0.000 0.811 255 K C -1.170 175.399 176.600 -0.051 0.000 2.112 255 K CA 0.857 57.120 56.287 -0.040 0.000 1.664 255 K CB -0.929 31.556 32.500 -0.024 0.000 2.161 255 K HN 0.854 nan 8.250 nan 0.000 0.289 256 V N 2.165 122.058 119.914 -0.035 0.000 3.281 256 V HA -0.180 3.940 4.120 -0.000 0.000 0.473 256 V C 0.532 176.572 176.094 -0.090 0.000 0.682 256 V CA 0.592 62.870 62.300 -0.035 0.000 2.014 256 V CB -0.225 31.575 31.823 -0.038 0.000 2.472 256 V HN 0.989 nan 8.190 nan 0.000 0.499 257 S N 3.071 118.734 115.700 -0.061 0.000 2.632 257 S HA 0.504 4.974 4.470 -0.000 0.000 0.267 257 S C 0.554 175.085 174.600 -0.115 0.000 1.193 257 S CA 0.030 58.159 58.200 -0.117 0.000 1.003 257 S CB 1.315 64.515 63.200 0.000 0.000 1.073 257 S HN 0.948 nan 8.310 nan 0.000 0.553 258 D N -0.951 119.374 120.400 -0.125 0.000 2.626 258 D HA 0.274 4.914 4.640 -0.000 0.000 0.274 258 D C 1.024 177.272 176.300 -0.087 0.000 1.045 258 D CA 0.598 54.537 54.000 -0.103 0.000 0.925 258 D CB -0.043 40.690 40.800 -0.112 0.000 1.260 258 D HN 0.536 nan 8.370 nan 0.000 0.490 259 G N 0.596 109.334 108.800 -0.103 0.000 3.019 259 G HA2 0.388 4.348 3.960 -0.000 0.000 0.152 259 G HA3 0.388 4.348 3.960 -0.000 0.000 0.152 259 G C -2.387 172.409 174.900 -0.173 0.000 1.320 259 G CA -0.600 44.428 45.100 -0.120 0.000 1.013 259 G HN -0.038 nan 8.290 nan 0.000 0.593 260 P HA 0.110 nan 4.420 nan 0.000 0.266 260 P C -0.381 176.677 177.300 -0.403 0.000 1.195 260 P CA 0.387 63.264 63.100 -0.372 0.000 0.768 260 P CB 0.486 31.815 31.700 -0.618 0.000 0.838 261 T N 4.126 118.565 114.554 -0.192 0.000 3.455 261 T HA 0.085 4.435 4.350 -0.000 0.000 0.286 261 T C 0.706 175.389 174.700 -0.030 0.000 1.157 261 T CA 0.253 62.300 62.100 -0.089 0.000 1.090 261 T CB -0.838 68.019 68.868 -0.017 0.000 1.112 261 T HN 0.288 nan 8.240 nan 0.000 0.779 262 Y N 1.601 121.873 120.300 -0.047 0.000 2.365 262 Y HA 0.248 4.798 4.550 -0.000 0.000 0.293 262 Y C 1.166 176.867 175.900 -0.332 0.000 1.119 262 Y CA -0.200 57.775 58.100 -0.208 0.000 1.203 262 Y CB 0.264 38.577 38.460 -0.245 0.000 1.026 262 Y HN 0.253 nan 8.280 nan 0.000 0.549 263 V N -0.247 119.623 119.914 -0.074 0.000 2.925 263 V HA 0.491 4.611 4.120 -0.000 0.000 0.311 263 V C -1.258 174.757 176.094 -0.131 0.000 1.104 263 V CA -1.341 60.839 62.300 -0.200 0.000 0.954 263 V CB 2.739 34.351 31.823 -0.353 0.000 1.022 263 V HN -0.243 nan 8.190 nan 0.000 0.427 264 V N 6.177 126.001 119.914 -0.151 0.000 2.444 264 V HA 0.810 4.930 4.120 -0.000 0.000 0.294 264 V C -2.630 173.387 176.094 -0.129 0.000 1.022 264 V CA -1.889 60.358 62.300 -0.089 0.000 0.850 264 V CB 2.313 34.098 31.823 -0.063 0.000 0.992 264 V HN 0.793 nan 8.190 nan 0.000 0.426 265 P HA 0.591 nan 4.420 nan 0.000 0.285 265 P C -1.184 176.092 177.300 -0.039 0.000 1.269 265 P CA -0.511 62.538 63.100 -0.086 0.000 0.844 265 P CB 1.984 33.700 31.700 0.026 0.000 1.094 266 S N -0.226 115.443 115.700 -0.051 0.000 2.649 266 S HA 0.417 4.887 4.470 -0.000 0.000 0.274 266 S C -0.597 173.985 174.600 -0.031 0.000 1.176 266 S CA -0.727 57.452 58.200 -0.035 0.000 0.988 266 S CB 0.472 63.643 63.200 -0.048 0.000 1.071 266 S HN 0.187 nan 8.310 nan 0.000 0.478 267 V N 2.629 122.537 119.914 -0.011 0.000 2.439 267 V HA 0.543 4.663 4.120 -0.000 0.000 0.282 267 V C 0.003 176.090 176.094 -0.011 0.000 1.039 267 V CA -0.619 61.677 62.300 -0.007 0.000 0.913 267 V CB 1.142 32.971 31.823 0.011 0.000 0.983 267 V HN 0.969 nan 8.190 nan 0.000 0.460 268 N N 3.373 122.065 118.700 -0.014 0.000 2.804 268 N HA 0.524 5.264 4.740 -0.000 0.000 0.251 268 N C 0.527 176.033 175.510 -0.007 0.000 1.250 268 N CA 0.853 53.895 53.050 -0.013 0.000 0.820 268 N CB 0.841 39.316 38.487 -0.020 0.000 1.156 268 N HN 0.990 nan 8.380 nan 0.000 0.512 269 G N 2.433 111.232 108.800 -0.001 0.000 2.687 269 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.303 269 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.303 269 G C 0.673 175.578 174.900 0.009 0.000 1.209 269 G CA 0.388 45.490 45.100 0.004 0.000 0.968 269 G HN 0.557 nan 8.290 nan 0.000 0.549 270 N N 1.632 120.338 118.700 0.010 0.000 2.280 270 N HA 0.100 4.840 4.740 -0.000 0.000 0.192 270 N C 0.407 175.926 175.510 0.015 0.000 1.109 270 N CA 0.338 53.400 53.050 0.019 0.000 0.855 270 N CB 0.316 38.818 38.487 0.025 0.000 0.974 270 N HN 0.595 nan 8.380 nan 0.000 0.482 271 E N 1.617 121.817 120.200 0.000 0.000 2.204 271 E HA 0.209 4.559 4.350 -0.000 0.000 0.276 271 E C -1.482 175.101 176.600 -0.028 0.000 0.974 271 E CA -0.567 55.824 56.400 -0.015 0.000 0.815 271 E CB 1.527 31.215 29.700 -0.020 0.000 1.119 271 E HN -0.054 nan 8.360 nan 0.000 0.393 272 L N 3.179 124.371 121.223 -0.052 0.000 2.386 272 L HA 0.393 4.733 4.340 -0.000 0.000 0.271 272 L C -1.276 175.524 176.870 -0.117 0.000 0.993 272 L CA -0.337 54.459 54.840 -0.074 0.000 0.819 272 L CB 1.864 43.877 42.059 -0.077 0.000 1.294 272 L HN 0.554 nan 8.230 nan 0.000 0.414 273 Q N 5.314 125.039 119.800 -0.125 0.000 2.330 273 Q HA 0.573 4.913 4.340 -0.000 0.000 0.269 273 Q C -1.515 174.356 176.000 -0.215 0.000 1.022 273 Q CA -0.633 55.077 55.803 -0.155 0.000 0.796 273 Q CB 2.590 31.258 28.738 -0.117 0.000 1.271 273 Q HN 0.615 nan 8.270 nan 0.000 0.450 274 L N 2.733 123.791 121.223 -0.276 0.000 2.294 274 L HA 0.519 4.859 4.340 -0.000 0.000 0.283 274 L C -0.128 176.574 176.870 -0.281 0.000 1.015 274 L CA -0.474 54.146 54.840 -0.367 0.000 0.831 274 L CB 1.293 43.036 42.059 -0.527 0.000 1.217 274 L HN 0.372 nan 8.230 nan 0.000 0.420 275 R N 2.603 122.958 120.500 -0.241 0.000 2.202 275 R HA 0.384 4.724 4.340 -0.000 0.000 0.334 275 R C -0.819 175.341 176.300 -0.233 0.000 1.036 275 R CA -0.554 55.426 56.100 -0.199 0.000 0.878 275 R CB 1.297 31.505 30.300 -0.153 0.000 1.067 275 R HN 0.365 nan 8.270 nan 0.000 0.457 276 V N 6.494 126.259 119.914 -0.249 0.000 2.397 276 V HA -0.032 4.088 4.120 -0.000 0.000 0.262 276 V C 1.635 177.590 176.094 -0.232 0.000 1.047 276 V CA -0.015 62.083 62.300 -0.336 0.000 1.003 276 V CB 1.037 32.635 31.823 -0.376 0.000 1.037 276 V HN 0.760 nan 8.190 nan 0.000 0.480 277 V N 4.342 124.126 119.914 -0.216 0.000 2.282 277 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 277 V C 1.201 177.297 176.094 0.004 0.000 1.057 277 V CA 2.403 64.648 62.300 -0.091 0.000 1.032 277 V CB -0.370 31.428 31.823 -0.040 0.000 0.645 277 V HN 0.961 nan 8.190 nan 0.000 0.447 278 A N -1.686 121.159 122.820 0.042 0.000 2.479 278 A HA 0.839 5.159 4.320 -0.000 0.000 0.296 278 A C -0.235 177.539 177.584 0.318 0.000 1.121 278 A CA -0.080 52.078 52.037 0.201 0.000 0.743 278 A CB 1.286 20.453 19.000 0.278 0.000 1.323 278 A HN 0.540 nan 8.150 nan 0.000 0.415 279 A N -0.332 122.646 122.820 0.263 0.000 2.445 279 A HA 0.657 4.977 4.320 -0.000 0.000 0.242 279 A C 0.774 178.540 177.584 0.303 0.000 1.075 279 A CA 0.836 53.027 52.037 0.257 0.000 0.777 279 A CB -0.182 18.900 19.000 0.137 0.000 1.013 279 A HN 2.662 nan 8.150 nan 0.000 0.493 280 G N 0.649 109.586 108.800 0.229 0.000 2.327 280 G HA2 0.440 4.400 3.960 -0.000 0.000 0.291 280 G HA3 0.440 4.400 3.960 -0.000 0.000 0.291 280 G C -1.625 172.947 174.900 -0.548 0.000 1.290 280 G CA -0.983 43.962 45.100 -0.257 0.000 0.857 280 G HN 0.671 nan 8.290 nan 0.000 0.520 281 K N -0.186 119.680 120.400 -0.890 0.000 2.235 281 K HA 0.683 5.002 4.320 -0.000 0.000 0.266 281 K C -1.328 174.752 176.600 -0.866 0.000 0.980 281 K CA -0.158 55.778 56.287 -0.586 0.000 0.849 281 K CB 1.257 33.559 32.500 -0.330 0.000 1.098 281 K HN 0.495 nan 8.250 nan 0.000 0.445 282 W N 1.723 122.999 121.300 -0.040 0.000 3.031 282 W HA 0.566 5.226 4.660 -0.000 0.000 0.337 282 W C -0.885 175.639 176.519 0.009 0.000 1.187 282 W CA -0.899 56.419 57.345 -0.044 0.000 1.166 282 W CB 1.282 30.695 29.460 -0.078 0.000 1.437 282 W HN 0.429 nan 8.180 nan 0.000 0.551 283 C N 3.341 122.842 119.300 0.334 0.000 2.431 283 C HA 0.827 5.287 4.460 -0.000 0.000 0.321 283 C C -0.708 174.439 174.990 0.261 0.000 1.202 283 C CA -0.471 58.706 59.018 0.264 0.000 1.398 283 C CB -0.861 27.039 27.740 0.266 0.000 2.047 283 C HN 0.601 nan 8.230 nan 0.000 0.465 284 I N 6.240 126.918 120.570 0.180 0.000 2.569 284 I HA 0.559 4.729 4.170 -0.000 0.000 0.296 284 I C -0.552 175.653 176.117 0.147 0.000 1.028 284 I CA -0.657 60.720 61.300 0.129 0.000 1.082 284 I CB 1.929 39.939 38.000 0.017 0.000 1.264 284 I HN 0.506 nan 8.210 nan 0.000 0.429 285 I N 5.790 126.464 120.570 0.174 0.000 2.466 285 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 285 I C -0.833 175.394 176.117 0.184 0.000 1.026 285 I CA -0.822 60.590 61.300 0.186 0.000 1.078 285 I CB 2.202 40.336 38.000 0.224 0.000 1.249 285 I HN 0.151 nan 8.210 nan 0.000 0.429 286 V N 6.314 126.316 119.914 0.148 0.000 2.555 286 V HA 0.573 4.693 4.120 -0.000 0.000 0.302 286 V C -0.195 176.018 176.094 0.199 0.000 1.038 286 V CA -0.680 61.676 62.300 0.093 0.000 0.887 286 V CB 2.002 33.714 31.823 -0.185 0.000 0.991 286 V HN 0.662 nan 8.190 nan 0.000 0.434 287 R N 1.281 121.902 120.500 0.202 0.000 2.854 287 R HA 0.870 5.210 4.340 -0.000 0.000 0.271 287 R C 0.026 176.521 176.300 0.324 0.000 0.994 287 R CA -0.014 56.256 56.100 0.284 0.000 0.945 287 R CB 2.295 32.699 30.300 0.173 0.000 1.194 287 R HN 0.993 nan 8.270 nan 0.000 0.476 288 G N -1.008 107.990 108.800 0.330 0.000 2.827 288 G HA2 0.351 4.311 3.960 -0.000 0.000 0.296 288 G HA3 0.351 4.311 3.960 -0.000 0.000 0.296 288 G C -0.350 174.634 174.900 0.139 0.000 1.362 288 G CA -0.333 44.927 45.100 0.268 0.000 0.809 288 G HN 0.482 nan 8.290 nan 0.000 0.522 289 T N -0.558 114.058 114.554 0.104 0.000 3.234 289 T HA 0.195 4.545 4.350 -0.000 0.000 0.235 289 T C 1.072 175.790 174.700 0.031 0.000 0.971 289 T CA 0.312 62.447 62.100 0.057 0.000 1.292 289 T CB -0.290 68.608 68.868 0.050 0.000 0.994 289 T HN 0.306 nan 8.240 nan 0.000 0.412 290 V N 4.043 123.975 119.914 0.030 0.000 2.763 290 V HA 0.026 4.146 4.120 -0.000 0.000 0.306 290 V C 1.833 177.912 176.094 -0.026 0.000 1.059 290 V CA 0.124 62.428 62.300 0.007 0.000 1.138 290 V CB 0.899 32.732 31.823 0.017 0.000 0.940 290 V HN 0.689 nan 8.190 nan 0.000 0.489 291 E N 3.868 124.043 120.200 -0.041 0.000 2.118 291 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 291 E C 1.959 178.494 176.600 -0.109 0.000 0.992 291 E CA 1.537 57.889 56.400 -0.079 0.000 0.804 291 E CB -0.374 29.286 29.700 -0.066 0.000 0.741 291 E HN 0.779 nan 8.360 nan 0.000 0.458 292 G N 0.326 109.086 108.800 -0.066 0.000 2.421 292 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.217 292 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.217 292 G C 1.459 176.318 174.900 -0.069 0.000 1.143 292 G CA 0.699 45.765 45.100 -0.056 0.000 0.784 292 G HN 0.536 nan 8.290 nan 0.000 0.541 293 G N 0.995 109.766 108.800 -0.048 0.000 3.344 293 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.377 293 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.377 293 G C 0.529 175.515 174.900 0.143 0.000 1.996 293 G CA 1.589 46.696 45.100 0.012 0.000 2.245 293 G HN 1.383 nan 8.290 nan 0.000 0.971 294 F N -1.479 118.543 119.950 0.120 0.000 2.668 294 F HA 0.683 5.210 4.527 -0.000 0.000 0.309 294 F C 0.103 175.982 175.800 0.132 0.000 1.117 294 F CA -0.612 57.449 58.000 0.102 0.000 0.951 294 F CB 0.679 39.730 39.000 0.084 0.000 1.323 294 F HN 0.410 nan 8.300 nan 0.000 0.451 295 T N -1.028 113.695 114.554 0.282 0.000 2.813 295 T HA 0.195 4.545 4.350 -0.000 0.000 0.297 295 T C -0.165 174.466 174.700 -0.115 0.000 1.036 295 T CA -0.896 61.252 62.100 0.080 0.000 1.044 295 T CB 1.078 69.966 68.868 0.032 0.000 0.993 295 T HN 0.960 nan 8.240 nan 0.000 0.535 296 K N 2.387 122.410 120.400 -0.627 0.000 2.448 296 K HA 0.108 4.428 4.320 -0.000 0.000 0.278 296 K C -2.042 174.378 176.600 -0.299 0.000 1.009 296 K CA -1.384 54.355 56.287 -0.914 0.000 0.995 296 K CB 0.068 32.110 32.500 -0.764 0.000 0.917 296 K HN 0.456 nan 8.250 nan 0.000 0.481 297 P HA 0.044 nan 4.420 nan 0.000 0.272 297 P C -1.018 176.225 177.300 -0.095 0.000 1.230 297 P CA -0.215 62.817 63.100 -0.114 0.000 0.788 297 P CB 0.768 32.407 31.700 -0.102 0.000 0.949 298 T N -0.567 113.939 114.554 -0.081 0.000 2.893 298 T HA 0.589 4.939 4.350 -0.000 0.000 0.291 298 T C -0.017 174.647 174.700 -0.060 0.000 1.028 298 T CA -0.936 61.126 62.100 -0.063 0.000 0.995 298 T CB 1.038 69.873 68.868 -0.055 0.000 1.051 298 T HN 0.178 nan 8.240 nan 0.000 0.470 299 L N 2.501 123.697 121.223 -0.045 0.000 2.264 299 L HA 0.522 4.862 4.340 -0.000 0.000 0.289 299 L C -0.901 175.945 176.870 -0.040 0.000 1.044 299 L CA -1.016 53.799 54.840 -0.042 0.000 0.807 299 L CB 0.726 42.770 42.059 -0.025 0.000 1.192 299 L HN 0.511 nan 8.230 nan 0.000 0.425 300 I N 2.953 123.495 120.570 -0.048 0.000 2.355 300 I HA 0.788 4.958 4.170 -0.000 0.000 0.288 300 I C 0.442 176.535 176.117 -0.041 0.000 0.999 300 I CA -0.162 61.112 61.300 -0.045 0.000 1.163 300 I CB 1.535 39.503 38.000 -0.054 0.000 1.316 300 I HN 0.725 nan 8.210 nan 0.000 0.454 301 G N 7.115 115.896 108.800 -0.031 0.000 2.316 301 G HA2 0.113 4.073 3.960 -0.000 0.000 0.468 301 G HA3 0.113 4.073 3.960 -0.000 0.000 0.468 301 G C -2.571 172.319 174.900 -0.018 0.000 1.523 301 G CA -0.678 44.406 45.100 -0.027 0.000 0.972 301 G HN 0.334 nan 8.290 nan 0.000 0.667 302 P HA 0.121 nan 4.420 nan 0.000 0.222 302 P C 1.259 178.557 177.300 -0.003 0.000 1.153 302 P CA 1.549 64.644 63.100 -0.010 0.000 0.798 302 P CB 0.397 32.090 31.700 -0.012 0.000 0.796 303 G N 0.132 108.932 108.800 -0.000 0.000 4.098 303 G HA2 0.407 4.367 3.960 -0.000 0.000 0.300 303 G HA3 0.407 4.367 3.960 -0.000 0.000 0.300 303 G C -0.315 174.596 174.900 0.019 0.000 1.187 303 G CA -0.024 45.082 45.100 0.010 0.000 0.964 303 G HN 0.279 nan 8.290 nan 0.000 0.559 304 I N 1.169 121.747 120.570 0.012 0.000 2.466 304 I HA 0.703 4.873 4.170 -0.000 0.000 0.289 304 I C -0.463 175.663 176.117 0.016 0.000 1.026 304 I CA -0.479 60.832 61.300 0.019 0.000 1.078 304 I CB 1.984 39.986 38.000 0.002 0.000 1.249 304 I HN 0.067 nan 8.210 nan 0.000 0.429 305 S N 4.483 120.199 115.700 0.027 0.000 2.651 305 S HA 1.068 5.538 4.470 -0.000 0.000 0.279 305 S C -0.371 174.248 174.600 0.030 0.000 1.148 305 S CA -0.287 57.926 58.200 0.021 0.000 0.837 305 S CB 1.657 64.867 63.200 0.018 0.000 1.138 305 S HN 1.372 nan 8.310 nan 0.000 0.478 306 G N -0.046 108.770 108.800 0.027 0.000 2.327 306 G HA2 0.402 4.362 3.960 -0.000 0.000 0.291 306 G HA3 0.402 4.362 3.960 -0.000 0.000 0.291 306 G C -2.469 172.449 174.900 0.032 0.000 1.290 306 G CA -0.340 44.780 45.100 0.034 0.000 0.857 306 G HN 0.968 nan 8.290 nan 0.000 0.520 307 D N -0.675 119.749 120.400 0.039 0.000 2.492 307 D HA 0.551 5.191 4.640 -0.000 0.000 0.248 307 D C -0.466 175.867 176.300 0.054 0.000 1.101 307 D CA -0.393 53.632 54.000 0.042 0.000 0.840 307 D CB 1.914 42.739 40.800 0.041 0.000 1.209 307 D HN 0.333 nan 8.370 nan 0.000 0.524 308 V N 4.093 124.041 119.914 0.056 0.000 2.398 308 V HA 0.320 4.440 4.120 -0.000 0.000 0.286 308 V C -0.240 175.917 176.094 0.105 0.000 1.026 308 V CA -0.731 61.614 62.300 0.075 0.000 0.868 308 V CB 1.595 33.450 31.823 0.054 0.000 0.982 308 V HN 0.625 nan 8.190 nan 0.000 0.443 309 D N 3.815 124.294 120.400 0.131 0.000 2.473 309 D HA 0.192 4.832 4.640 -0.000 0.000 0.226 309 D C -1.188 175.244 176.300 0.221 0.000 1.089 309 D CA -0.276 53.810 54.000 0.143 0.000 0.883 309 D CB 0.814 41.678 40.800 0.108 0.000 1.029 309 D HN 0.460 nan 8.370 nan 0.000 0.517 310 Y N 2.450 122.790 120.300 0.068 0.000 2.334 310 Y HA 0.431 4.981 4.550 -0.000 0.000 0.328 310 Y C -0.634 175.286 175.900 0.034 0.000 1.130 310 Y CA -1.005 57.139 58.100 0.074 0.000 1.163 310 Y CB 1.351 39.855 38.460 0.073 0.000 1.207 310 Y HN 0.236 nan 8.280 nan 0.000 0.471 311 E N 2.651 122.591 120.200 -0.433 0.000 2.409 311 E HA 0.228 4.578 4.350 -0.000 0.000 0.259 311 E C -0.675 175.480 176.600 -0.741 0.000 0.932 311 E CA -0.090 56.039 56.400 -0.452 0.000 0.809 311 E CB 1.255 30.850 29.700 -0.175 0.000 1.341 311 E HN 0.515 nan 8.360 nan 0.000 0.405 312 S N 2.767 117.917 115.700 -0.916 0.000 2.603 312 S HA 0.099 4.569 4.470 -0.000 0.000 0.229 312 S C 1.349 175.730 174.600 -0.366 0.000 0.972 312 S CA 0.920 58.685 58.200 -0.725 0.000 0.935 312 S CB -0.203 62.683 63.200 -0.523 0.000 0.769 312 S HN 0.614 nan 8.310 nan 0.000 0.536 313 A N 2.296 124.949 122.820 -0.278 0.000 1.881 313 A HA 0.075 4.395 4.320 -0.000 0.000 0.208 313 A C 1.345 178.842 177.584 -0.145 0.000 1.264 313 A CA 0.546 52.484 52.037 -0.165 0.000 0.629 313 A CB -0.472 18.456 19.000 -0.120 0.000 0.906 313 A HN 0.480 nan 8.150 nan 0.000 0.476 314 R N 1.747 122.180 120.500 -0.113 0.000 2.210 314 R HA 0.170 4.510 4.340 -0.000 0.000 0.338 314 R C -2.647 173.588 176.300 -0.108 0.000 1.062 314 R CA -1.958 54.098 56.100 -0.072 0.000 0.902 314 R CB 0.286 30.569 30.300 -0.028 0.000 1.050 314 R HN 0.255 nan 8.270 nan 0.000 0.461 315 P HA -0.070 nan 4.420 nan 0.000 0.250 315 P C -0.565 176.738 177.300 0.006 0.000 1.161 315 P CA 0.735 63.652 63.100 -0.304 0.000 0.863 315 P CB 0.073 31.613 31.700 -0.266 0.000 0.827 316 I N 2.396 122.998 120.570 0.053 0.000 2.787 316 I HA 0.614 4.784 4.170 -0.000 0.000 0.294 316 I C -1.618 174.766 176.117 0.445 0.000 1.365 316 I CA -0.903 60.610 61.300 0.355 0.000 1.029 316 I CB 2.264 40.370 38.000 0.177 0.000 1.313 316 I HN 0.305 nan 8.210 nan 0.000 0.431 317 A N 6.298 129.415 122.820 0.494 0.000 2.393 317 A HA 0.802 5.122 4.320 -0.000 0.000 0.306 317 A C -1.713 176.013 177.584 0.237 0.000 1.050 317 A CA -0.471 51.803 52.037 0.394 0.000 0.724 317 A CB 1.939 21.184 19.000 0.410 0.000 1.248 317 A HN 0.385 nan 8.150 nan 0.000 0.424 318 V N 1.977 122.007 119.914 0.193 0.000 2.305 318 V HA 0.262 4.382 4.120 -0.000 0.000 0.275 318 V C -0.632 175.539 176.094 0.128 0.000 1.020 318 V CA -0.562 61.830 62.300 0.153 0.000 0.811 318 V CB 0.532 32.435 31.823 0.133 0.000 1.031 318 V HN 0.970 nan 8.190 nan 0.000 0.439 319 C N 3.625 122.994 119.300 0.116 0.000 2.273 319 C HA 0.577 5.037 4.460 -0.000 0.000 0.328 319 C C 0.419 175.470 174.990 0.102 0.000 1.275 319 C CA -1.046 58.027 59.018 0.091 0.000 1.704 319 C CB -0.038 27.738 27.740 0.059 0.000 2.326 319 C HN 0.805 nan 8.230 nan 0.000 0.517 320 E N 2.842 123.096 120.200 0.089 0.000 2.063 320 E HA 0.474 4.824 4.350 -0.000 0.000 0.265 320 E C -0.630 176.020 176.600 0.083 0.000 0.919 320 E CA -0.022 56.432 56.400 0.090 0.000 0.756 320 E CB 0.748 30.488 29.700 0.067 0.000 1.120 320 E HN 0.604 nan 8.360 nan 0.000 0.414 321 L N 1.726 123.019 121.223 0.117 0.000 2.358 321 L HA 0.630 4.970 4.340 -0.000 0.000 0.268 321 L C -0.272 176.677 176.870 0.133 0.000 1.032 321 L CA -1.284 53.629 54.840 0.121 0.000 0.805 321 L CB 1.465 43.609 42.059 0.142 0.000 1.253 321 L HN 0.180 nan 8.230 nan 0.000 0.452 322 V N -0.090 119.892 119.914 0.113 0.000 2.445 322 V HA 0.227 4.347 4.120 -0.000 0.000 0.283 322 V C -0.446 175.716 176.094 0.113 0.000 1.014 322 V CA -0.518 61.835 62.300 0.089 0.000 0.852 322 V CB 1.475 33.318 31.823 0.034 0.000 1.021 322 V HN 0.785 nan 8.190 nan 0.000 0.435 323 T N 4.499 119.169 114.554 0.194 0.000 2.771 323 T HA 0.312 4.662 4.350 -0.000 0.000 0.291 323 T C 0.630 175.404 174.700 0.124 0.000 0.954 323 T CA -0.395 61.806 62.100 0.169 0.000 1.045 323 T CB 1.040 70.070 68.868 0.270 0.000 0.917 323 T HN 0.828 nan 8.240 nan 0.000 0.484 324 Q N 2.845 122.691 119.800 0.075 0.000 2.165 324 Q HA 0.447 4.787 4.340 -0.000 0.000 0.245 324 Q C -0.151 175.880 176.000 0.052 0.000 0.841 324 Q CA -0.526 55.311 55.803 0.055 0.000 1.078 324 Q CB -0.101 28.656 28.738 0.031 0.000 1.169 324 Q HN 0.822 nan 8.270 nan 0.000 0.475 325 M N -1.438 118.203 119.600 0.069 0.000 2.624 325 M HA 0.304 4.784 4.480 -0.000 0.000 0.286 325 M C -1.232 175.111 176.300 0.071 0.000 1.095 325 M CA -0.939 54.398 55.300 0.063 0.000 0.865 325 M CB 1.515 34.137 32.600 0.037 0.000 1.762 325 M HN 0.043 nan 8.290 nan 0.000 0.527 326 E N 1.419 121.670 120.200 0.086 0.000 2.461 326 E HA 0.245 4.595 4.350 -0.000 0.000 0.263 326 E C 0.805 177.411 176.600 0.009 0.000 1.143 326 E CA 0.761 57.205 56.400 0.074 0.000 0.994 326 E CB 0.089 29.867 29.700 0.130 0.000 0.973 326 E HN 1.385 nan 8.360 nan 0.000 0.457 327 G N 1.366 110.146 108.800 -0.034 0.000 2.258 327 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.274 327 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.274 327 G C 0.105 174.962 174.900 -0.071 0.000 1.021 327 G CA 0.623 45.679 45.100 -0.073 0.000 0.798 327 G HN 0.488 nan 8.290 nan 0.000 0.507 328 Q N -0.853 118.910 119.800 -0.062 0.000 2.396 328 Q HA 0.671 5.011 4.340 -0.000 0.000 0.221 328 Q C 0.923 176.865 176.000 -0.096 0.000 1.025 328 Q CA 0.002 55.768 55.803 -0.062 0.000 0.946 328 Q CB 1.123 29.840 28.738 -0.034 0.000 1.224 328 Q HN 0.527 nan 8.270 nan 0.000 0.539 329 I N 0.882 121.398 120.570 -0.090 0.000 2.647 329 I HA 0.338 4.508 4.170 -0.000 0.000 0.295 329 I C -0.745 175.304 176.117 -0.113 0.000 1.078 329 I CA -0.780 60.452 61.300 -0.114 0.000 1.048 329 I CB 2.058 39.996 38.000 -0.102 0.000 1.239 329 I HN 0.196 nan 8.210 nan 0.000 0.421 330 L N 5.785 126.919 121.223 -0.148 0.000 2.305 330 L HA 0.495 4.835 4.340 -0.000 0.000 0.284 330 L C -0.711 176.065 176.870 -0.155 0.000 1.013 330 L CA -0.553 54.199 54.840 -0.147 0.000 0.819 330 L CB 1.370 43.319 42.059 -0.183 0.000 1.227 330 L HN 0.572 nan 8.230 nan 0.000 0.417 331 K N 5.711 126.036 120.400 -0.125 0.000 2.244 331 K HA 0.635 4.955 4.320 -0.000 0.000 0.260 331 K C -1.228 175.301 176.600 -0.119 0.000 0.951 331 K CA -0.628 55.590 56.287 -0.115 0.000 0.826 331 K CB 2.144 34.593 32.500 -0.084 0.000 1.108 331 K HN 0.537 nan 8.250 nan 0.000 0.433 332 I N 1.644 122.139 120.570 -0.125 0.000 2.607 332 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 332 I C -0.621 175.457 176.117 -0.066 0.000 1.129 332 I CA -0.657 60.568 61.300 -0.125 0.000 1.042 332 I CB 2.498 40.352 38.000 -0.243 0.000 1.242 332 I HN 0.387 nan 8.210 nan 0.000 0.421 333 T N 4.790 119.344 114.554 -0.000 0.000 2.812 333 T HA 0.461 4.811 4.350 -0.000 0.000 0.282 333 T C -0.444 174.323 174.700 0.112 0.000 0.990 333 T CA -0.875 61.245 62.100 0.034 0.000 0.960 333 T CB 1.655 70.539 68.868 0.026 0.000 0.948 333 T HN 0.519 nan 8.240 nan 0.000 0.438 334 K N 1.753 122.218 120.400 0.108 0.000 2.258 334 K HA 0.504 4.824 4.320 -0.000 0.000 0.236 334 K C -0.522 176.145 176.600 0.111 0.000 1.008 334 K CA -0.528 55.859 56.287 0.167 0.000 0.869 334 K CB 0.962 33.572 32.500 0.184 0.000 1.171 334 K HN 0.454 nan 8.250 nan 0.000 0.447 335 T N 1.295 115.916 114.554 0.112 0.000 2.919 335 T HA -0.001 4.349 4.350 -0.000 0.000 0.302 335 T C 1.195 175.930 174.700 0.059 0.000 1.031 335 T CA -0.036 62.107 62.100 0.072 0.000 1.127 335 T CB 0.837 69.742 68.868 0.062 0.000 0.952 335 T HN 0.650 nan 8.240 nan 0.000 0.540 336 S N 1.664 117.390 115.700 0.043 0.000 2.442 336 S HA -0.098 4.372 4.470 -0.000 0.000 0.236 336 S C 2.154 176.774 174.600 0.033 0.000 1.007 336 S CA 1.024 59.245 58.200 0.034 0.000 0.965 336 S CB -0.340 62.875 63.200 0.025 0.000 0.773 336 S HN 0.774 nan 8.310 nan 0.000 0.504 337 A N 0.441 123.281 122.820 0.034 0.000 1.970 337 A HA 0.172 4.492 4.320 -0.000 0.000 0.216 337 A C 1.010 178.617 177.584 0.038 0.000 1.170 337 A CA 0.411 52.467 52.037 0.031 0.000 0.645 337 A CB -0.306 18.709 19.000 0.025 0.000 0.816 337 A HN 0.528 nan 8.150 nan 0.000 0.447 338 E N 1.249 121.481 120.200 0.053 0.000 2.373 338 E HA 0.168 4.518 4.350 -0.000 0.000 0.267 338 E C 0.098 176.738 176.600 0.067 0.000 1.032 338 E CA -0.036 56.406 56.400 0.071 0.000 0.889 338 E CB 0.281 30.047 29.700 0.109 0.000 0.984 338 E HN 0.470 nan 8.360 nan 0.000 0.425 339 Q N 4.235 124.074 119.800 0.066 0.000 2.471 339 Q HA 0.217 4.557 4.340 -0.000 0.000 0.223 339 Q C -1.837 174.203 176.000 0.065 0.000 1.045 339 Q CA -1.624 54.211 55.803 0.054 0.000 0.956 339 Q CB 0.124 28.889 28.738 0.045 0.000 1.249 339 Q HN 0.572 nan 8.270 nan 0.000 0.549 340 P HA -0.001 nan 4.420 nan 0.000 0.264 340 P C -0.875 176.464 177.300 0.065 0.000 1.193 340 P CA 0.104 63.236 63.100 0.054 0.000 0.763 340 P CB 0.306 32.027 31.700 0.035 0.000 0.810 341 L N 2.698 123.971 121.223 0.085 0.000 2.453 341 L HA 0.315 4.655 4.340 -0.000 0.000 0.261 341 L C 1.256 178.184 176.870 0.098 0.000 1.179 341 L CA 0.061 54.959 54.840 0.097 0.000 0.813 341 L CB -0.539 41.548 42.059 0.047 0.000 1.110 341 L HN 0.458 nan 8.230 nan 0.000 0.466 342 Q N 1.175 121.018 119.800 0.072 0.000 2.351 342 Q HA 0.762 5.102 4.340 -0.000 0.000 0.273 342 Q C -1.503 174.544 176.000 0.077 0.000 1.077 342 Q CA -0.878 54.888 55.803 -0.061 0.000 0.843 342 Q CB 2.530 31.215 28.738 -0.089 0.000 1.367 342 Q HN 0.748 nan 8.270 nan 0.000 0.449 343 W N -0.918 120.358 121.300 -0.039 0.000 3.005 343 W HA 0.715 5.375 4.660 -0.000 0.000 0.343 343 W C -2.183 174.301 176.519 -0.059 0.000 1.243 343 W CA -1.006 56.311 57.345 -0.046 0.000 1.186 343 W CB 0.475 29.891 29.460 -0.074 0.000 1.453 343 W HN 0.513 nan 8.180 nan 0.000 0.575 344 V N 1.220 121.339 119.914 0.342 0.000 2.971 344 V HA 0.622 4.742 4.120 -0.000 0.000 0.309 344 V C -0.857 175.283 176.094 0.076 0.000 1.130 344 V CA -0.992 61.378 62.300 0.116 0.000 0.964 344 V CB 1.850 33.609 31.823 -0.106 0.000 1.029 344 V HN 0.419 nan 8.190 nan 0.000 0.427 345 V N 3.176 123.072 119.914 -0.029 0.000 2.483 345 V HA 0.527 4.647 4.120 -0.000 0.000 0.297 345 V C -1.352 174.710 176.094 -0.052 0.000 1.027 345 V CA -0.675 61.645 62.300 0.032 0.000 0.855 345 V CB 1.525 33.463 31.823 0.192 0.000 0.995 345 V HN 0.749 nan 8.190 nan 0.000 0.424 346 Y N 2.735 123.197 120.300 0.270 0.000 2.387 346 Y HA 0.616 5.166 4.550 -0.000 0.000 0.330 346 Y C 0.526 176.540 175.900 0.189 0.000 1.133 346 Y CA -0.791 57.449 58.100 0.233 0.000 1.152 346 Y CB 1.332 39.885 38.460 0.155 0.000 1.215 346 Y HN 0.517 nan 8.280 nan 0.000 0.466 347 R N 3.543 124.206 120.500 0.271 0.000 2.229 347 R HA 0.485 4.825 4.340 -0.000 0.000 0.328 347 R C -0.749 175.527 176.300 -0.040 0.000 1.009 347 R CA -0.268 55.820 56.100 -0.019 0.000 0.864 347 R CB 0.486 30.741 30.300 -0.076 0.000 1.085 347 R HN 0.788 nan 8.270 nan 0.000 0.453 348 M N 0.000 119.500 119.600 -0.166 0.000 2.572 348 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 348 M CA 0.000 55.230 55.300 -0.116 0.000 0.988 348 M CB 0.000 32.530 32.600 -0.117 0.000 1.302 348 M HN 0.000 nan 8.290 nan 0.000 0.411