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 2azx_1_A DATA FIRST_RESID 82 DATA SEQUENCE EDFVDPWTVQ TSSAKGIDYD KLIVRFGSSK IDKELINRIE RATGQRPHHF DATA SEQUENCE LRRGIFFSHR DXNQVLDAYE NKKPFYLYTG RGPSSEAXHV GHLIPFIFTK DATA SEQUENCE WLQDVFNVPL VIQXTDDEKY LWKDLTLDQA YGDAVENAKD IIACGFDINK DATA SEQUENCE TFIFSDLDYX GXSSGFYKNV VKIQKHVTFN QVKGIFGFTD SDCIGKISFP DATA SEQUENCE AIQAAPSFSN SFPQIFRDRT DIQCLIPCAI DQDPYFRXTR DVAPRIGYPK DATA SEQUENCE PALLHSTFFP ALQGAQTKXS ASDPNSSIFL TDTAKQIKTK VNKHAFSGGR DATA SEQUENCE DTIEEHRQFG GNCDVDVSFX YLTFFLEDDD KLEQIRKDYT SGAXLTGELK DATA SEQUENCE KALIEVLQPL IAEHQARRKE VTDEIVKEFX TPRKLSF 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 82 E HA 0.000 nan 4.350 nan 0.000 0.291 82 E C 0.000 176.602 176.600 0.004 0.000 1.382 82 E CA 0.000 56.391 56.400 -0.014 0.000 0.976 82 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 83 D N 2.135 122.525 120.400 -0.016 0.000 2.368 83 D HA 0.236 4.874 4.640 -0.003 0.000 0.240 83 D C -0.368 175.991 176.300 0.099 0.000 1.169 83 D CA 0.203 54.201 54.000 -0.005 0.000 0.906 83 D CB 0.852 41.598 40.800 -0.089 0.000 1.187 83 D HN 0.272 nan 8.370 nan 0.000 0.435 84 F N 1.097 121.006 119.950 -0.069 0.000 2.477 84 F HA 0.359 4.884 4.527 -0.003 0.000 0.335 84 F C -1.255 174.524 175.800 -0.035 0.000 1.130 84 F CA -0.935 57.042 58.000 -0.038 0.000 0.948 84 F CB 1.224 40.212 39.000 -0.019 0.000 1.154 84 F HN -0.001 nan 8.300 nan 0.000 0.439 85 V N 6.337 125.891 119.914 -0.600 0.000 2.524 85 V HA 0.489 4.607 4.120 -0.003 0.000 0.297 85 V C -1.216 174.594 176.094 -0.472 0.000 1.035 85 V CA -0.561 61.430 62.300 -0.515 0.000 0.867 85 V CB 1.596 33.337 31.823 -0.138 0.000 1.004 85 V HN 0.775 nan 8.190 nan 0.000 0.426 86 D N 4.402 124.504 120.400 -0.498 0.000 2.615 86 D HA 0.455 5.094 4.640 -0.003 0.000 0.267 86 D C -2.651 173.531 176.300 -0.196 0.000 1.236 86 D CA -1.931 51.933 54.000 -0.228 0.000 0.839 86 D CB 1.916 42.643 40.800 -0.122 0.000 1.380 86 D HN 0.136 nan 8.370 nan 0.000 0.433 87 P HA -0.060 nan 4.420 nan 0.000 0.223 87 P C 0.158 176.949 177.300 -0.848 0.000 1.140 87 P CA 1.371 64.024 63.100 -0.745 0.000 0.783 87 P CB 0.034 30.880 31.700 -1.424 0.000 0.759 88 W N -2.511 118.787 121.300 -0.004 0.000 2.304 88 W HA 0.307 4.965 4.660 -0.004 0.000 0.326 88 W C -0.403 176.108 176.519 -0.014 0.000 0.920 88 W CA 0.006 57.357 57.345 0.009 0.000 1.518 88 W CB 0.399 29.904 29.460 0.074 0.000 1.112 88 W HN -0.226 nan 8.180 nan 0.000 0.528 89 T N 1.030 115.612 114.554 0.046 0.000 3.295 89 T HA 0.282 4.630 4.350 -0.003 0.000 0.331 89 T C -0.937 173.599 174.700 -0.274 0.000 1.142 89 T CA -0.291 61.790 62.100 -0.031 0.000 1.078 89 T CB 2.680 71.656 68.868 0.181 0.000 1.150 89 T HN -0.404 nan 8.240 nan 0.000 0.465 90 V N 3.602 123.348 119.914 -0.280 0.000 2.349 90 V HA 0.667 4.786 4.120 -0.003 0.000 0.284 90 V C -0.583 175.388 176.094 -0.205 0.000 1.014 90 V CA -0.474 61.578 62.300 -0.413 0.000 0.826 90 V CB 1.499 32.830 31.823 -0.821 0.000 1.009 90 V HN 0.803 nan 8.190 nan 0.000 0.431 91 Q N 2.891 122.635 119.800 -0.094 0.000 2.271 91 Q HA 0.701 5.039 4.340 -0.003 0.000 0.268 91 Q C -0.779 175.217 176.000 -0.005 0.000 1.021 91 Q CA -0.041 55.755 55.803 -0.012 0.000 0.802 91 Q CB 2.324 31.118 28.738 0.094 0.000 1.282 91 Q HN 0.784 nan 8.270 nan 0.000 0.431 92 T N 0.479 115.007 114.554 -0.042 0.000 2.883 92 T HA 0.496 4.844 4.350 -0.003 0.000 0.301 92 T C 0.402 175.070 174.700 -0.053 0.000 1.158 92 T CA 0.212 62.283 62.100 -0.048 0.000 1.007 92 T CB 1.147 69.964 68.868 -0.084 0.000 1.186 92 T HN 0.608 nan 8.240 nan 0.000 0.499 93 S N 1.620 117.290 115.700 -0.049 0.000 2.458 93 S HA 0.163 4.631 4.470 -0.003 0.000 0.223 93 S C 1.180 175.744 174.600 -0.060 0.000 1.019 93 S CA 0.308 58.477 58.200 -0.051 0.000 0.937 93 S CB -0.156 63.020 63.200 -0.040 0.000 0.788 93 S HN 0.663 nan 8.310 nan 0.000 0.511 94 S N 0.878 116.540 115.700 -0.062 0.000 2.549 94 S HA 0.585 5.053 4.470 -0.003 0.000 0.279 94 S C 1.145 175.706 174.600 -0.065 0.000 1.321 94 S CA -0.085 58.079 58.200 -0.059 0.000 1.054 94 S CB 0.927 64.091 63.200 -0.060 0.000 0.899 94 S HN 0.561 nan 8.310 nan 0.000 0.497 95 A N 4.718 127.507 122.820 -0.051 0.000 2.168 95 A HA 0.099 4.418 4.320 -0.003 0.000 0.215 95 A C 1.820 179.400 177.584 -0.008 0.000 1.152 95 A CA 0.750 52.755 52.037 -0.053 0.000 0.716 95 A CB -0.215 18.781 19.000 -0.007 0.000 0.794 95 A HN 0.888 nan 8.150 nan 0.000 0.465 96 K N -0.479 119.915 120.400 -0.010 0.000 2.444 96 K HA 0.284 4.602 4.320 -0.003 0.000 0.193 96 K C 1.043 177.625 176.600 -0.031 0.000 1.024 96 K CA 0.336 56.622 56.287 -0.001 0.000 1.077 96 K CB -0.161 32.334 32.500 -0.009 0.000 0.833 96 K HN 0.587 nan 8.250 nan 0.000 0.517 97 G N 1.935 110.701 108.800 -0.057 0.000 2.698 97 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.233 97 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.233 97 G C -0.226 174.565 174.900 -0.183 0.000 1.352 97 G CA -0.806 44.241 45.100 -0.090 0.000 0.879 97 G HN 0.068 nan 8.290 nan 0.000 0.567 98 I N 1.288 121.685 120.570 -0.290 0.000 2.845 98 I HA 0.030 4.198 4.170 -0.003 0.000 0.296 98 I C 0.821 176.522 176.117 -0.692 0.000 1.216 98 I CA 0.071 61.057 61.300 -0.523 0.000 1.438 98 I CB 0.565 38.118 38.000 -0.744 0.000 1.342 98 I HN 0.545 nan 8.210 nan 0.000 0.577 99 D N 6.608 126.732 120.400 -0.461 0.000 2.483 99 D HA 0.038 4.676 4.640 -0.003 0.000 0.220 99 D C 0.824 176.914 176.300 -0.350 0.000 1.173 99 D CA -0.309 53.498 54.000 -0.323 0.000 0.964 99 D CB 0.248 40.942 40.800 -0.177 0.000 1.046 99 D HN 0.299 nan 8.370 nan 0.000 0.517 100 Y N 1.273 121.434 120.300 -0.232 0.000 2.333 100 Y HA -0.156 4.392 4.550 -0.003 0.000 0.290 100 Y C 1.999 177.834 175.900 -0.108 0.000 1.144 100 Y CA 0.717 58.635 58.100 -0.305 0.000 1.228 100 Y CB -0.006 37.975 38.460 -0.800 0.000 0.985 100 Y HN 0.343 nan 8.280 nan 0.000 0.542 101 D N -0.029 120.395 120.400 0.041 0.000 2.117 101 D HA -0.118 4.520 4.640 -0.003 0.000 0.197 101 D C 1.968 178.285 176.300 0.028 0.000 0.987 101 D CA 1.115 55.150 54.000 0.059 0.000 0.829 101 D CB -0.009 40.808 40.800 0.028 0.000 0.961 101 D HN 0.130 nan 8.370 nan 0.000 0.460 102 K N 0.452 120.836 120.400 -0.026 0.000 2.097 102 K HA 0.044 4.362 4.320 -0.003 0.000 0.205 102 K C 2.081 178.638 176.600 -0.072 0.000 1.050 102 K CA 0.098 56.357 56.287 -0.046 0.000 0.938 102 K CB -0.523 31.934 32.500 -0.073 0.000 0.718 102 K HN 0.155 nan 8.250 nan 0.000 0.442 103 L N 0.347 121.508 121.223 -0.104 0.000 2.046 103 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 103 L C 2.010 178.795 176.870 -0.141 0.000 1.077 103 L CA 1.360 56.067 54.840 -0.221 0.000 0.747 103 L CB -0.229 41.723 42.059 -0.178 0.000 0.896 103 L HN 0.189 nan 8.230 nan 0.000 0.432 104 I N -1.028 119.576 120.570 0.057 0.000 2.208 104 I HA -0.304 3.865 4.170 -0.003 0.000 0.245 104 I C 2.401 178.562 176.117 0.073 0.000 1.097 104 I CA 1.184 62.544 61.300 0.101 0.000 1.363 104 I CB -0.305 37.783 38.000 0.147 0.000 1.051 104 I HN 0.088 nan 8.210 nan 0.000 0.413 105 V N 0.640 120.581 119.914 0.044 0.000 2.307 105 V HA -0.270 3.849 4.120 -0.003 0.000 0.245 105 V C 2.596 178.723 176.094 0.056 0.000 1.045 105 V CA 1.910 64.235 62.300 0.042 0.000 1.024 105 V CB -0.842 30.995 31.823 0.024 0.000 0.651 105 V HN 0.394 nan 8.190 nan 0.000 0.449 106 R N -0.733 119.783 120.500 0.026 0.000 2.105 106 R HA -0.170 4.168 4.340 -0.003 0.000 0.239 106 R C 2.083 178.527 176.300 0.239 0.000 1.135 106 R CA 1.886 58.022 56.100 0.060 0.000 0.967 106 R CB -0.178 30.091 30.300 -0.052 0.000 0.861 106 R HN 0.415 nan 8.270 nan 0.000 0.442 107 F N -0.922 119.023 119.950 -0.007 0.000 2.698 107 F HA 0.299 4.825 4.527 -0.002 0.000 0.295 107 F C 1.771 177.560 175.800 -0.019 0.000 1.124 107 F CA 0.811 58.794 58.000 -0.027 0.000 1.426 107 F CB 0.200 39.168 39.000 -0.053 0.000 1.120 107 F HN 0.362 nan 8.300 nan 0.000 0.583 108 G N 0.152 109.057 108.800 0.176 0.000 2.179 108 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.260 108 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.260 108 G C 0.678 175.616 174.900 0.063 0.000 0.977 108 G CA 0.525 45.678 45.100 0.088 0.000 0.641 108 G HN 0.565 nan 8.290 nan 0.000 0.533 109 S N -0.653 115.109 115.700 0.103 0.000 2.633 109 S HA 0.716 5.184 4.470 -0.003 0.000 0.257 109 S C 0.411 174.982 174.600 -0.048 0.000 1.265 109 S CA 0.577 58.807 58.200 0.049 0.000 0.980 109 S CB 1.519 64.819 63.200 0.167 0.000 1.017 109 S HN 0.836 nan 8.310 nan 0.000 0.577 110 S N 0.445 116.028 115.700 -0.196 0.000 2.482 110 S HA 0.507 4.975 4.470 -0.003 0.000 0.303 110 S C -0.480 174.041 174.600 -0.132 0.000 1.091 110 S CA -0.789 57.275 58.200 -0.228 0.000 1.057 110 S CB 1.351 64.258 63.200 -0.489 0.000 1.031 110 S HN 0.734 nan 8.310 nan 0.000 0.485 111 K N 2.433 122.838 120.400 0.009 0.000 2.326 111 K HA 0.264 4.583 4.320 -0.003 0.000 0.275 111 K C -0.808 175.882 176.600 0.150 0.000 1.018 111 K CA 0.128 56.469 56.287 0.090 0.000 0.962 111 K CB 0.093 32.656 32.500 0.104 0.000 0.953 111 K HN 0.552 nan 8.250 nan 0.000 0.475 112 I N 5.631 126.298 120.570 0.161 0.000 2.308 112 I HA 0.063 4.231 4.170 -0.003 0.000 0.293 112 I C 0.396 176.582 176.117 0.115 0.000 1.078 112 I CA -0.433 60.966 61.300 0.166 0.000 1.292 112 I CB 0.378 38.451 38.000 0.122 0.000 1.423 112 I HN 0.782 nan 8.210 nan 0.000 0.493 113 D N 6.796 127.256 120.400 0.100 0.000 2.437 113 D HA 0.115 4.753 4.640 -0.003 0.000 0.259 113 D C 0.817 177.154 176.300 0.061 0.000 1.118 113 D CA -0.625 53.420 54.000 0.076 0.000 1.017 113 D CB 1.207 42.049 40.800 0.071 0.000 1.120 113 D HN 0.108 nan 8.370 nan 0.000 0.541 114 K N 0.230 120.663 120.400 0.054 0.000 2.074 114 K HA -0.200 4.118 4.320 -0.003 0.000 0.209 114 K C 1.781 178.409 176.600 0.047 0.000 1.048 114 K CA 1.365 57.682 56.287 0.049 0.000 0.926 114 K CB -0.355 32.171 32.500 0.042 0.000 0.713 114 K HN 0.548 nan 8.250 nan 0.000 0.444 115 E N 0.127 120.353 120.200 0.044 0.000 2.033 115 E HA -0.229 4.119 4.350 -0.003 0.000 0.199 115 E C 1.962 178.584 176.600 0.036 0.000 1.011 115 E CA 1.466 57.889 56.400 0.039 0.000 0.815 115 E CB -0.228 29.494 29.700 0.037 0.000 0.755 115 E HN 0.085 nan 8.360 nan 0.000 0.451 116 L N 1.131 122.371 121.223 0.027 0.000 2.081 116 L HA -0.218 4.120 4.340 -0.003 0.000 0.212 116 L C 1.963 178.852 176.870 0.032 0.000 1.080 116 L CA 1.609 56.448 54.840 -0.001 0.000 0.754 116 L CB -0.319 41.707 42.059 -0.055 0.000 0.893 116 L HN 0.224 nan 8.230 nan 0.000 0.433 117 I N -0.648 119.955 120.570 0.055 0.000 2.202 117 I HA -0.268 3.900 4.170 -0.003 0.000 0.242 117 I C 2.012 178.182 176.117 0.088 0.000 1.091 117 I CA 1.183 62.535 61.300 0.086 0.000 1.368 117 I CB -0.597 37.453 38.000 0.083 0.000 1.058 117 I HN 0.344 nan 8.210 nan 0.000 0.410 118 N N 0.979 119.720 118.700 0.067 0.000 2.223 118 N HA -0.206 4.532 4.740 -0.003 0.000 0.185 118 N C 1.916 177.464 175.510 0.064 0.000 1.016 118 N CA 1.037 54.124 53.050 0.062 0.000 0.863 118 N CB -0.469 38.047 38.487 0.049 0.000 0.983 118 N HN 0.250 nan 8.380 nan 0.000 0.429 119 R N 1.434 121.971 120.500 0.061 0.000 2.096 119 R HA 0.101 4.439 4.340 -0.003 0.000 0.235 119 R C 2.037 178.390 176.300 0.089 0.000 1.127 119 R CA 0.847 56.984 56.100 0.063 0.000 0.968 119 R CB -0.476 29.851 30.300 0.045 0.000 0.861 119 R HN 0.226 nan 8.270 nan 0.000 0.440 120 I N 0.124 120.758 120.570 0.106 0.000 2.286 120 I HA -0.182 3.986 4.170 -0.003 0.000 0.245 120 I C 2.365 178.531 176.117 0.082 0.000 1.104 120 I CA 1.541 62.929 61.300 0.147 0.000 1.397 120 I CB -0.424 37.707 38.000 0.217 0.000 1.072 120 I HN 0.408 nan 8.210 nan 0.000 0.417 121 E N 1.549 121.803 120.200 0.091 0.000 2.077 121 E HA -0.272 4.077 4.350 -0.003 0.000 0.193 121 E C 2.451 179.070 176.600 0.032 0.000 0.989 121 E CA 0.964 57.403 56.400 0.064 0.000 0.800 121 E CB -0.078 29.669 29.700 0.079 0.000 0.746 121 E HN 0.237 nan 8.360 nan 0.000 0.452 122 R N 0.339 120.867 120.500 0.045 0.000 2.127 122 R HA -0.136 4.202 4.340 -0.003 0.000 0.238 122 R C 1.973 178.300 176.300 0.045 0.000 1.134 122 R CA 1.372 57.496 56.100 0.040 0.000 0.975 122 R CB -0.278 30.050 30.300 0.047 0.000 0.865 122 R HN 0.243 nan 8.270 nan 0.000 0.447 123 A N 0.019 122.881 122.820 0.070 0.000 1.930 123 A HA -0.082 4.236 4.320 -0.003 0.000 0.215 123 A C 2.068 179.691 177.584 0.066 0.000 1.176 123 A CA 1.655 53.774 52.037 0.135 0.000 0.632 123 A CB -0.414 18.758 19.000 0.287 0.000 0.819 123 A HN 0.606 nan 8.150 nan 0.000 0.445 124 T N -4.742 109.739 114.554 -0.122 0.000 3.040 124 T HA 0.385 4.733 4.350 -0.003 0.000 0.252 124 T C 1.448 176.066 174.700 -0.136 0.000 1.064 124 T CA 1.114 63.055 62.100 -0.264 0.000 1.110 124 T CB -0.078 68.447 68.868 -0.571 0.000 0.921 124 T HN 1.643 nan 8.240 nan 0.000 0.480 125 G N 1.415 110.175 108.800 -0.067 0.000 2.176 125 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.252 125 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.252 125 G C -0.281 174.600 174.900 -0.030 0.000 1.024 125 G CA 0.011 45.091 45.100 -0.033 0.000 0.755 125 G HN 0.657 nan 8.290 nan 0.000 0.507 126 Q N -0.962 118.821 119.800 -0.028 0.000 2.397 126 Q HA 0.417 4.755 4.340 -0.003 0.000 0.275 126 Q C 0.125 176.196 176.000 0.119 0.000 1.090 126 Q CA -0.996 54.824 55.803 0.028 0.000 0.809 126 Q CB 1.687 30.413 28.738 -0.019 0.000 1.362 126 Q HN 0.425 nan 8.270 nan 0.000 0.431 127 R N 2.124 122.710 120.500 0.144 0.000 2.489 127 R HA 0.216 4.554 4.340 -0.003 0.000 0.287 127 R C -2.129 174.315 176.300 0.241 0.000 1.053 127 R CA -1.193 54.993 56.100 0.144 0.000 1.036 127 R CB 0.135 30.488 30.300 0.088 0.000 0.966 127 R HN 0.231 nan 8.270 nan 0.000 0.432 128 P HA -0.101 nan 4.420 nan 0.000 0.262 128 P C -0.615 176.641 177.300 -0.074 0.000 1.182 128 P CA 0.326 63.535 63.100 0.183 0.000 0.761 128 P CB 0.261 32.045 31.700 0.140 0.000 0.795 129 H N 4.526 123.149 119.070 -0.744 0.000 2.948 129 H HA -0.079 4.475 4.556 -0.003 0.000 0.351 129 H C 1.715 176.794 175.328 -0.415 0.000 1.079 129 H CA 0.546 56.029 56.048 -0.943 0.000 1.407 129 H CB 0.729 29.328 29.762 -1.937 0.000 1.373 129 H HN 0.619 nan 8.280 nan 0.000 0.605 130 H N 3.950 122.824 119.070 -0.326 0.000 2.457 130 H HA -0.157 4.398 4.556 -0.003 0.000 0.297 130 H C 1.560 177.002 175.328 0.190 0.000 1.092 130 H CA 0.916 56.924 56.048 -0.066 0.000 1.309 130 H CB -0.449 29.245 29.762 -0.113 0.000 1.382 130 H HN 0.375 nan 8.280 nan 0.000 0.535 131 F N 1.144 120.995 119.950 -0.165 0.000 2.216 131 F HA -0.043 4.482 4.527 -0.003 0.000 0.300 131 F C 2.621 178.323 175.800 -0.162 0.000 1.085 131 F CA 0.329 58.204 58.000 -0.208 0.000 1.326 131 F CB -0.755 38.064 39.000 -0.301 0.000 1.027 131 F HN 0.155 nan 8.300 nan 0.000 0.497 132 L N -1.055 120.208 121.223 0.066 0.000 2.127 132 L HA -0.071 4.267 4.340 -0.003 0.000 0.203 132 L C 2.631 179.535 176.870 0.056 0.000 1.080 132 L CA 0.709 55.583 54.840 0.056 0.000 0.768 132 L CB -0.378 41.739 42.059 0.098 0.000 0.924 132 L HN -0.077 nan 8.230 nan 0.000 0.444 133 R N 0.203 120.736 120.500 0.055 0.000 2.073 133 R HA -0.109 4.229 4.340 -0.003 0.000 0.234 133 R C 1.849 178.167 176.300 0.030 0.000 1.134 133 R CA 1.276 57.404 56.100 0.047 0.000 0.952 133 R CB -0.155 30.176 30.300 0.050 0.000 0.850 133 R HN 0.310 nan 8.270 nan 0.000 0.433 134 R N -0.298 120.217 120.500 0.025 0.000 2.335 134 R HA 0.111 4.449 4.340 -0.003 0.000 0.223 134 R C 0.775 177.018 176.300 -0.094 0.000 0.940 134 R CA 0.470 56.550 56.100 -0.034 0.000 1.086 134 R CB 0.595 30.864 30.300 -0.050 0.000 1.073 134 R HN 0.403 nan 8.270 nan 0.000 0.504 135 G N 1.339 110.105 108.800 -0.057 0.000 2.168 135 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.257 135 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.257 135 G C 0.853 175.639 174.900 -0.190 0.000 0.997 135 G CA 0.157 45.210 45.100 -0.079 0.000 0.708 135 G HN 0.241 nan 8.290 nan 0.000 0.520 136 I N -0.854 119.568 120.570 -0.247 0.000 2.163 136 I HA 0.078 4.247 4.170 -0.003 0.000 0.240 136 I C 1.384 177.275 176.117 -0.377 0.000 1.081 136 I CA 0.978 62.021 61.300 -0.427 0.000 1.353 136 I CB -0.802 36.852 38.000 -0.577 0.000 1.054 136 I HN 0.185 nan 8.210 nan 0.000 0.407 137 F N 1.694 121.462 119.950 -0.302 0.000 2.350 137 F HA 0.137 4.662 4.527 -0.003 0.000 0.365 137 F C 1.058 176.794 175.800 -0.107 0.000 1.122 137 F CA -0.579 57.239 58.000 -0.304 0.000 1.139 137 F CB 0.498 39.080 39.000 -0.697 0.000 1.220 137 F HN -0.033 nan 8.300 nan 0.000 0.499 138 F N 0.405 120.232 119.950 -0.204 0.000 2.752 138 F HA 0.398 4.923 4.527 -0.003 0.000 0.310 138 F C 0.467 176.267 175.800 0.001 0.000 1.097 138 F CA -0.217 57.714 58.000 -0.116 0.000 1.238 138 F CB 0.034 38.896 39.000 -0.230 0.000 1.061 138 F HN 0.247 nan 8.300 nan 0.000 0.591 139 S N 0.915 116.104 115.700 -0.852 0.000 2.600 139 S HA 0.627 5.096 4.470 -0.003 0.000 0.300 139 S C -1.109 173.336 174.600 -0.259 0.000 1.087 139 S CA -0.316 57.591 58.200 -0.489 0.000 0.965 139 S CB 1.109 63.924 63.200 -0.642 0.000 1.089 139 S HN 0.609 nan 8.310 nan 0.000 0.496 140 H N 1.227 120.136 119.070 -0.269 0.000 2.933 140 H HA 0.609 5.163 4.556 -0.003 0.000 0.310 140 H C -1.571 173.612 175.328 -0.241 0.000 1.351 140 H CA -1.068 54.774 56.048 -0.344 0.000 1.137 140 H CB 1.042 30.684 29.762 -0.200 0.000 1.853 140 H HN 0.679 nan 8.280 nan 0.000 0.539 141 R N 1.346 121.725 120.500 -0.202 0.000 2.518 141 R HA 0.261 4.599 4.340 -0.003 0.000 0.287 141 R C -1.394 174.922 176.300 0.025 0.000 1.135 141 R CA -0.554 55.450 56.100 -0.159 0.000 0.967 141 R CB 1.349 31.572 30.300 -0.128 0.000 1.212 141 R HN 0.838 nan 8.270 nan 0.000 0.422 145 Q N 0.919 120.700 119.800 -0.031 0.000 2.119 145 Q HA 0.016 4.354 4.340 -0.003 0.000 0.201 145 Q C 1.784 177.755 176.000 -0.048 0.000 0.972 145 Q CA 1.346 57.135 55.803 -0.024 0.000 0.847 145 Q CB 0.259 28.984 28.738 -0.021 0.000 0.903 145 Q HN 0.157 nan 8.270 nan 0.000 0.433 146 V N 1.147 120.984 119.914 -0.127 0.000 2.295 146 V HA -0.260 3.858 4.120 -0.003 0.000 0.246 146 V C 2.189 178.231 176.094 -0.086 0.000 1.049 146 V CA 1.531 63.699 62.300 -0.220 0.000 1.024 146 V CB -0.495 31.016 31.823 -0.519 0.000 0.648 146 V HN 0.332 nan 8.190 nan 0.000 0.447 147 L N -0.307 120.884 121.223 -0.054 0.000 2.017 147 L HA -0.189 4.150 4.340 -0.003 0.000 0.208 147 L C 2.435 179.388 176.870 0.139 0.000 1.073 147 L CA 1.661 56.562 54.840 0.102 0.000 0.745 147 L CB -0.811 41.293 42.059 0.075 0.000 0.894 147 L HN 0.311 nan 8.230 nan 0.000 0.432 148 D N 0.126 120.568 120.400 0.069 0.000 2.158 148 D HA -0.200 4.438 4.640 -0.003 0.000 0.197 148 D C 2.135 178.482 176.300 0.079 0.000 0.995 148 D CA 1.627 55.665 54.000 0.063 0.000 0.846 148 D CB -0.001 40.821 40.800 0.037 0.000 0.941 148 D HN 0.366 nan 8.370 nan 0.000 0.456 149 A N -0.258 122.618 122.820 0.092 0.000 1.874 149 A HA -0.163 4.155 4.320 -0.003 0.000 0.214 149 A C 2.191 179.876 177.584 0.168 0.000 1.189 149 A CA 1.006 53.108 52.037 0.109 0.000 0.615 149 A CB -1.011 18.051 19.000 0.103 0.000 0.830 149 A HN 0.273 nan 8.150 nan 0.000 0.443 150 Y N 1.282 121.653 120.300 0.119 0.000 2.097 150 Y HA -0.242 4.306 4.550 -0.004 0.000 0.282 150 Y C 2.263 178.238 175.900 0.125 0.000 1.152 150 Y CA 2.287 60.493 58.100 0.177 0.000 1.136 150 Y CB -0.471 38.171 38.460 0.302 0.000 0.975 150 Y HN 0.492 nan 8.280 nan 0.000 0.498 151 E N -0.694 119.574 120.200 0.112 0.000 2.160 151 E HA -0.254 4.094 4.350 -0.003 0.000 0.195 151 E C 1.100 177.668 176.600 -0.055 0.000 0.991 151 E CA 1.211 57.606 56.400 -0.008 0.000 0.810 151 E CB -0.333 29.411 29.700 0.073 0.000 0.742 151 E HN 0.325 nan 8.360 nan 0.000 0.466 152 N N 0.435 119.127 118.700 -0.014 0.000 2.327 152 N HA -0.013 4.725 4.740 -0.003 0.000 0.231 152 N C -0.697 174.793 175.510 -0.033 0.000 1.130 152 N CA 0.123 53.163 53.050 -0.017 0.000 0.845 152 N CB 0.034 38.527 38.487 0.010 0.000 1.073 152 N HN -0.147 nan 8.380 nan 0.000 0.496 153 K N -0.774 119.574 120.400 -0.087 0.000 3.281 153 K HA -0.188 4.130 4.320 -0.003 0.000 0.295 153 K C -0.977 175.614 176.600 -0.015 0.000 1.233 153 K CA 0.672 56.909 56.287 -0.084 0.000 0.866 153 K CB -1.570 30.893 32.500 -0.060 0.000 1.265 153 K HN 0.382 nan 8.250 nan 0.000 0.482 154 K N 1.235 121.655 120.400 0.033 0.000 2.316 154 K HA 0.245 4.563 4.320 -0.003 0.000 0.267 154 K C -2.354 174.343 176.600 0.162 0.000 1.025 154 K CA -1.910 54.425 56.287 0.081 0.000 0.896 154 K CB 1.656 34.203 32.500 0.079 0.000 1.124 154 K HN -0.030 nan 8.250 nan 0.000 0.451 155 P HA 0.036 nan 4.420 nan 0.000 0.271 155 P C -0.899 176.525 177.300 0.207 0.000 1.218 155 P CA -0.123 63.071 63.100 0.156 0.000 0.780 155 P CB 0.405 32.165 31.700 0.100 0.000 0.901 156 F N 1.646 121.644 119.950 0.080 0.000 2.640 156 F HA 0.766 5.291 4.527 -0.004 0.000 0.324 156 F C -1.284 174.554 175.800 0.063 0.000 1.077 156 F CA -1.705 56.287 58.000 -0.014 0.000 0.965 156 F CB 1.162 40.068 39.000 -0.157 0.000 1.351 156 F HN 0.404 nan 8.300 nan 0.000 0.487 157 Y N 0.393 120.840 120.300 0.245 0.000 2.512 157 Y HA 0.787 5.335 4.550 -0.004 0.000 0.348 157 Y C -1.809 174.232 175.900 0.234 0.000 0.990 157 Y CA -1.957 56.235 58.100 0.153 0.000 1.033 157 Y CB 1.218 39.795 38.460 0.194 0.000 1.259 157 Y HN 0.765 nan 8.280 nan 0.000 0.461 158 L N 4.365 125.769 121.223 0.302 0.000 2.350 158 L HA 0.386 4.724 4.340 -0.003 0.000 0.275 158 L C -1.087 175.960 176.870 0.295 0.000 1.099 158 L CA -0.900 54.043 54.840 0.173 0.000 0.808 158 L CB 1.016 43.148 42.059 0.122 0.000 1.149 158 L HN 0.774 nan 8.230 nan 0.000 0.442 159 Y N 2.219 122.517 120.300 -0.002 0.000 2.361 159 Y HA 0.582 5.130 4.550 -0.003 0.000 0.328 159 Y C -0.688 175.174 175.900 -0.064 0.000 1.044 159 Y CA -0.853 57.273 58.100 0.044 0.000 1.085 159 Y CB 1.879 40.407 38.460 0.113 0.000 1.194 159 Y HN 0.601 nan 8.280 nan 0.000 0.438 160 T N 3.075 117.508 114.554 -0.201 0.000 2.754 160 T HA 0.926 5.274 4.350 -0.003 0.000 0.296 160 T C -0.879 173.700 174.700 -0.202 0.000 1.205 160 T CA -0.084 61.758 62.100 -0.429 0.000 1.009 160 T CB 1.593 70.243 68.868 -0.365 0.000 1.368 160 T HN 1.298 nan 8.240 nan 0.000 0.509 161 G N 0.379 109.063 108.800 -0.193 0.000 2.606 161 G HA2 0.678 4.636 3.960 -0.003 0.000 0.300 161 G HA3 0.678 4.636 3.960 -0.003 0.000 0.300 161 G C -1.899 173.051 174.900 0.083 0.000 1.360 161 G CA -0.729 44.378 45.100 0.012 0.000 0.783 161 G HN 0.730 nan 8.290 nan 0.000 0.484 162 R N -0.764 119.795 120.500 0.098 0.000 2.566 162 R HA 0.559 4.897 4.340 -0.003 0.000 0.271 162 R C -0.474 175.819 176.300 -0.012 0.000 1.071 162 R CA -0.462 55.683 56.100 0.074 0.000 0.915 162 R CB 1.693 32.076 30.300 0.138 0.000 1.228 162 R HN 1.018 nan 8.270 nan 0.000 0.449 163 G N 4.204 112.972 108.800 -0.053 0.000 2.391 163 G HA2 0.341 4.300 3.960 -0.003 0.000 0.305 163 G HA3 0.341 4.300 3.960 -0.003 0.000 0.305 163 G C -2.380 172.478 174.900 -0.070 0.000 1.072 163 G CA -1.263 43.805 45.100 -0.053 0.000 1.016 163 G HN 0.364 nan 8.290 nan 0.000 0.418 164 P HA 0.036 nan 4.420 nan 0.000 0.263 164 P C 0.312 177.594 177.300 -0.030 0.000 1.175 164 P CA 0.271 63.340 63.100 -0.052 0.000 0.761 164 P CB 0.818 32.499 31.700 -0.031 0.000 0.794 165 S N 1.141 116.818 115.700 -0.037 0.000 2.704 165 S HA 0.658 5.126 4.470 -0.003 0.000 0.305 165 S C -0.504 174.105 174.600 0.014 0.000 1.107 165 S CA -0.730 57.474 58.200 0.006 0.000 0.993 165 S CB 1.172 64.387 63.200 0.024 0.000 1.110 165 S HN 0.183 nan 8.310 nan 0.000 0.534 166 S N 1.568 117.288 115.700 0.034 0.000 2.498 166 S HA 0.470 4.939 4.470 -0.003 0.000 0.324 166 S C 0.305 174.908 174.600 0.005 0.000 1.071 166 S CA -0.584 57.626 58.200 0.016 0.000 1.113 166 S CB 0.532 63.745 63.200 0.022 0.000 0.976 166 S HN 0.843 nan 8.310 nan 0.000 0.462 167 E N 0.557 120.746 120.200 -0.018 0.000 4.976 167 E HA -0.285 4.063 4.350 -0.003 0.000 0.222 167 E C 0.678 177.255 176.600 -0.037 0.000 0.944 167 E CA 1.433 57.795 56.400 -0.064 0.000 1.778 167 E CB -1.237 28.383 29.700 -0.134 0.000 1.790 167 E HN 0.837 nan 8.360 nan 0.000 0.404 171 V N -1.653 118.182 119.914 -0.132 0.000 2.469 171 V HA -0.089 4.029 4.120 -0.003 0.000 0.251 171 V C 2.178 177.972 176.094 -0.500 0.000 1.064 171 V CA 2.132 64.235 62.300 -0.329 0.000 1.066 171 V CB -1.498 30.069 31.823 -0.427 0.000 0.667 171 V HN 0.967 nan 8.190 nan 0.000 0.461 172 G N -0.480 108.081 108.800 -0.398 0.000 2.418 172 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.217 172 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.217 172 G C 1.312 176.138 174.900 -0.123 0.000 1.158 172 G CA 1.124 45.987 45.100 -0.394 0.000 0.771 172 G HN 0.696 nan 8.290 nan 0.000 0.545 173 H N -0.455 118.533 119.070 -0.136 0.000 2.543 173 H HA 0.148 4.702 4.556 -0.003 0.000 0.286 173 H C 2.426 177.799 175.328 0.076 0.000 1.037 173 H CA 0.018 56.004 56.048 -0.104 0.000 1.250 173 H CB 0.116 29.709 29.762 -0.281 0.000 1.373 173 H HN 0.256 nan 8.280 nan 0.000 0.580 174 L N -0.437 120.851 121.223 0.110 0.000 2.162 174 L HA -0.116 4.222 4.340 -0.003 0.000 0.205 174 L C 1.754 178.802 176.870 0.297 0.000 1.086 174 L CA 0.209 55.163 54.840 0.191 0.000 0.778 174 L CB -0.059 42.021 42.059 0.035 0.000 0.928 174 L HN 0.217 nan 8.230 nan 0.000 0.446 175 I N 0.450 121.121 120.570 0.168 0.000 2.093 175 I HA -0.300 3.868 4.170 -0.003 0.000 0.239 175 I C -0.460 175.924 176.117 0.445 0.000 1.026 175 I CA 2.365 63.811 61.300 0.243 0.000 1.295 175 I CB -1.872 36.058 38.000 -0.116 0.000 1.007 175 I HN 0.164 nan 8.210 nan 0.000 0.401 176 P HA -0.177 nan 4.420 nan 0.000 0.215 176 P C 1.931 179.378 177.300 0.244 0.000 1.157 176 P CA 1.635 64.927 63.100 0.319 0.000 0.874 176 P CB -0.143 31.561 31.700 0.007 0.000 0.790 177 F N -1.215 118.930 119.950 0.324 0.000 2.171 177 F HA -0.106 4.419 4.527 -0.003 0.000 0.300 177 F C 2.303 178.313 175.800 0.350 0.000 1.090 177 F CA 1.079 59.307 58.000 0.381 0.000 1.293 177 F CB -1.119 38.076 39.000 0.325 0.000 1.013 177 F HN -0.157 nan 8.300 nan 0.000 0.486 178 I N -1.380 119.473 120.570 0.471 0.000 2.179 178 I HA -0.323 3.845 4.170 -0.003 0.000 0.242 178 I C 2.361 178.614 176.117 0.227 0.000 1.088 178 I CA 1.252 62.742 61.300 0.317 0.000 1.357 178 I CB -0.460 37.778 38.000 0.396 0.000 1.051 178 I HN 0.049 nan 8.210 nan 0.000 0.409 179 F N 1.680 121.686 119.950 0.093 0.000 2.186 179 F HA -0.200 4.325 4.527 -0.003 0.000 0.299 179 F C 2.558 178.360 175.800 0.003 0.000 1.090 179 F CA 1.782 59.674 58.000 -0.179 0.000 1.307 179 F CB -0.670 38.126 39.000 -0.341 0.000 1.019 179 F HN -0.032 nan 8.300 nan 0.000 0.489 180 T N 0.448 115.076 114.554 0.123 0.000 2.788 180 T HA -0.201 4.147 4.350 -0.003 0.000 0.268 180 T C 2.132 176.986 174.700 0.257 0.000 1.044 180 T CA 1.361 63.534 62.100 0.123 0.000 1.139 180 T CB -0.286 68.731 68.868 0.248 0.000 0.867 180 T HN 0.124 nan 8.240 nan 0.000 0.454 181 K N -0.152 120.420 120.400 0.286 0.000 2.097 181 K HA -0.128 4.190 4.320 -0.003 0.000 0.206 181 K C 2.124 178.760 176.600 0.060 0.000 1.049 181 K CA 1.056 57.364 56.287 0.035 0.000 0.933 181 K CB -0.336 31.892 32.500 -0.453 0.000 0.717 181 K HN 0.504 nan 8.250 nan 0.000 0.442 182 W N 1.854 123.067 121.300 -0.145 0.000 2.380 182 W HA -0.154 4.504 4.660 -0.003 0.000 0.317 182 W C 1.831 178.246 176.519 -0.172 0.000 1.196 182 W CA 1.412 58.670 57.345 -0.145 0.000 1.307 182 W CB -0.604 28.748 29.460 -0.179 0.000 1.157 182 W HN -0.035 nan 8.180 nan 0.000 0.483 183 L N 0.467 121.553 121.223 -0.228 0.000 2.051 183 L HA -0.346 3.992 4.340 -0.003 0.000 0.214 183 L C 2.736 179.531 176.870 -0.124 0.000 1.076 183 L CA 2.180 56.850 54.840 -0.282 0.000 0.758 183 L CB -1.227 40.674 42.059 -0.263 0.000 0.890 183 L HN 0.210 nan 8.230 nan 0.000 0.433 184 Q N -0.066 119.708 119.800 -0.043 0.000 2.096 184 Q HA -0.237 4.101 4.340 -0.003 0.000 0.204 184 Q C 1.719 177.681 176.000 -0.064 0.000 0.982 184 Q CA 1.997 57.807 55.803 0.012 0.000 0.850 184 Q CB 0.095 28.924 28.738 0.152 0.000 0.901 184 Q HN 0.480 nan 8.270 nan 0.000 0.422 185 D N -0.103 120.218 120.400 -0.132 0.000 2.088 185 D HA -0.171 4.467 4.640 -0.003 0.000 0.196 185 D C 2.002 178.135 176.300 -0.280 0.000 0.983 185 D CA 2.031 55.928 54.000 -0.171 0.000 0.846 185 D CB -0.749 39.951 40.800 -0.167 0.000 0.992 185 D HN 0.343 nan 8.370 nan 0.000 0.448 186 V N -1.121 118.464 119.914 -0.549 0.000 2.453 186 V HA -0.239 3.879 4.120 -0.003 0.000 0.252 186 V C 1.978 177.715 176.094 -0.594 0.000 1.068 186 V CA 1.623 63.519 62.300 -0.673 0.000 1.070 186 V CB -0.950 30.150 31.823 -1.205 0.000 0.664 186 V HN 0.018 nan 8.190 nan 0.000 0.461 187 F N 0.716 120.433 119.950 -0.387 0.000 2.717 187 F HA 0.370 4.896 4.527 -0.002 0.000 0.295 187 F C 1.194 176.860 175.800 -0.223 0.000 1.117 187 F CA 0.087 57.864 58.000 -0.372 0.000 1.361 187 F CB -0.328 38.353 39.000 -0.531 0.000 1.112 187 F HN 0.421 nan 8.300 nan 0.000 0.594 188 N N 0.852 119.530 118.700 -0.037 0.000 2.648 188 N HA -0.157 4.581 4.740 -0.003 0.000 0.265 188 N C -1.229 174.245 175.510 -0.060 0.000 1.100 188 N CA 0.706 53.737 53.050 -0.031 0.000 0.715 188 N CB -0.905 37.582 38.487 0.001 0.000 0.881 188 N HN 0.141 nan 8.380 nan 0.000 0.548 189 V N -1.128 118.718 119.914 -0.113 0.000 3.007 189 V HA 0.880 4.998 4.120 -0.003 0.000 0.311 189 V C -2.227 173.839 176.094 -0.046 0.000 1.120 189 V CA -1.830 60.368 62.300 -0.171 0.000 0.980 189 V CB 2.227 33.736 31.823 -0.524 0.000 1.033 189 V HN 0.185 nan 8.190 nan 0.000 0.429 190 P HA 0.437 nan 4.420 nan 0.000 0.272 190 P C -1.127 176.251 177.300 0.130 0.000 1.240 190 P CA -0.116 63.017 63.100 0.055 0.000 0.791 190 P CB 1.631 33.349 31.700 0.031 0.000 0.978 191 L N 1.878 123.166 121.223 0.108 0.000 2.445 191 L HA 0.525 4.863 4.340 -0.003 0.000 0.262 191 L C -1.316 175.601 176.870 0.079 0.000 0.974 191 L CA -0.999 53.921 54.840 0.133 0.000 0.822 191 L CB 2.181 44.285 42.059 0.075 0.000 1.339 191 L HN 0.252 nan 8.230 nan 0.000 0.409 192 V N 2.511 122.499 119.914 0.123 0.000 2.448 192 V HA 0.682 4.801 4.120 -0.003 0.000 0.295 192 V C -0.327 175.854 176.094 0.144 0.000 1.025 192 V CA -0.530 61.791 62.300 0.034 0.000 0.859 192 V CB 1.375 33.064 31.823 -0.224 0.000 0.988 192 V HN 0.708 nan 8.190 nan 0.000 0.431 193 I N 4.367 124.919 120.570 -0.031 0.000 2.378 193 I HA 0.516 4.684 4.170 -0.003 0.000 0.291 193 I C 0.054 175.942 176.117 -0.382 0.000 0.992 193 I CA -0.313 60.940 61.300 -0.079 0.000 1.154 193 I CB 1.907 39.821 38.000 -0.143 0.000 1.315 193 I HN 0.869 nan 8.210 nan 0.000 0.448 197 D N 1.703 122.172 120.400 0.115 0.000 2.182 197 D HA -0.191 4.447 4.640 -0.003 0.000 0.201 197 D C 1.467 177.870 176.300 0.172 0.000 0.986 197 D CA 1.903 55.981 54.000 0.131 0.000 0.847 197 D CB -0.209 40.685 40.800 0.158 0.000 0.942 197 D HN 0.597 nan 8.370 nan 0.000 0.467 198 D N 0.625 121.139 120.400 0.190 0.000 2.178 198 D HA -0.207 4.431 4.640 -0.003 0.000 0.202 198 D C 1.844 178.265 176.300 0.201 0.000 0.974 198 D CA 1.041 55.173 54.000 0.219 0.000 0.841 198 D CB -0.692 40.253 40.800 0.242 0.000 0.953 198 D HN 0.504 nan 8.370 nan 0.000 0.478 199 E N 0.660 120.884 120.200 0.040 0.000 2.031 199 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 199 E C 1.698 178.369 176.600 0.119 0.000 0.994 199 E CA 0.940 57.197 56.400 -0.238 0.000 0.800 199 E CB 0.165 29.485 29.700 -0.634 0.000 0.752 199 E HN -0.047 nan 8.360 nan 0.000 0.447 200 K N 0.303 120.768 120.400 0.109 0.000 2.063 200 K HA -0.207 4.111 4.320 -0.003 0.000 0.208 200 K C 2.043 178.754 176.600 0.186 0.000 1.048 200 K CA 1.299 57.682 56.287 0.160 0.000 0.928 200 K CB -1.017 31.554 32.500 0.117 0.000 0.713 200 K HN 0.346 nan 8.250 nan 0.000 0.442 201 Y N 1.520 121.874 120.300 0.090 0.000 2.207 201 Y HA -0.187 4.361 4.550 -0.003 0.000 0.287 201 Y C 1.894 177.822 175.900 0.046 0.000 1.156 201 Y CA 1.429 59.569 58.100 0.067 0.000 1.182 201 Y CB -0.182 38.315 38.460 0.062 0.000 0.979 201 Y HN -0.047 nan 8.280 nan 0.000 0.521 202 L N -2.065 119.180 121.223 0.036 0.000 2.162 202 L HA -0.142 4.196 4.340 -0.003 0.000 0.205 202 L C 2.279 178.997 176.870 -0.253 0.000 1.086 202 L CA 0.592 55.340 54.840 -0.153 0.000 0.778 202 L CB -0.529 41.479 42.059 -0.085 0.000 0.928 202 L HN 0.350 nan 8.230 nan 0.000 0.446 203 W N 0.837 122.061 121.300 -0.126 0.000 2.576 203 W HA 0.076 4.734 4.660 -0.004 0.000 0.275 203 W C 1.182 177.656 176.519 -0.074 0.000 1.241 203 W CA 0.294 57.587 57.345 -0.086 0.000 1.328 203 W CB 0.460 29.917 29.460 -0.006 0.000 1.092 203 W HN 0.045 nan 8.180 nan 0.000 0.586 204 K N 0.114 120.587 120.400 0.121 0.000 2.354 204 K HA 0.153 4.472 4.320 -0.003 0.000 0.238 204 K C -0.863 175.707 176.600 -0.050 0.000 1.068 204 K CA -0.625 55.696 56.287 0.056 0.000 0.925 204 K CB 0.842 33.397 32.500 0.092 0.000 1.286 204 K HN -0.405 nan 8.250 nan 0.000 0.500 205 D N 1.833 122.215 120.400 -0.031 0.000 2.479 205 D HA 0.327 4.965 4.640 -0.003 0.000 0.247 205 D C -1.050 175.238 176.300 -0.019 0.000 1.119 205 D CA -0.475 53.489 54.000 -0.060 0.000 0.922 205 D CB -0.371 40.405 40.800 -0.040 0.000 1.014 205 D HN 0.478 nan 8.370 nan 0.000 0.510 206 L N -0.444 120.770 121.223 -0.015 0.000 2.600 206 L HA 0.726 5.065 4.340 -0.003 0.000 0.257 206 L C -0.083 176.890 176.870 0.171 0.000 1.048 206 L CA -1.270 53.611 54.840 0.068 0.000 0.869 206 L CB 1.312 43.425 42.059 0.091 0.000 1.482 206 L HN 0.081 nan 8.230 nan 0.000 0.408 207 T N -1.963 112.705 114.554 0.190 0.000 2.874 207 T HA 0.449 4.797 4.350 -0.003 0.000 0.281 207 T C 1.124 175.969 174.700 0.242 0.000 0.994 207 T CA -0.724 61.520 62.100 0.241 0.000 1.015 207 T CB 1.216 70.163 68.868 0.131 0.000 1.028 207 T HN 0.649 nan 8.240 nan 0.000 0.523 208 L N 0.265 121.552 121.223 0.106 0.000 2.083 208 L HA -0.080 4.259 4.340 -0.003 0.000 0.209 208 L C 2.411 179.333 176.870 0.087 0.000 1.083 208 L CA 1.369 56.194 54.840 -0.025 0.000 0.752 208 L CB -0.564 41.373 42.059 -0.205 0.000 0.899 208 L HN 0.694 nan 8.230 nan 0.000 0.433 209 D N -0.292 120.161 120.400 0.089 0.000 2.097 209 D HA -0.188 4.450 4.640 -0.003 0.000 0.195 209 D C 2.321 178.706 176.300 0.142 0.000 0.989 209 D CA 1.118 55.197 54.000 0.131 0.000 0.827 209 D CB -0.152 40.703 40.800 0.092 0.000 0.966 209 D HN 0.347 nan 8.370 nan 0.000 0.456 210 Q N 0.325 120.193 119.800 0.114 0.000 2.030 210 Q HA -0.153 4.185 4.340 -0.003 0.000 0.204 210 Q C 2.248 178.307 176.000 0.098 0.000 0.986 210 Q CA 1.635 57.493 55.803 0.093 0.000 0.843 210 Q CB -0.214 28.578 28.738 0.090 0.000 0.904 210 Q HN 0.231 nan 8.270 nan 0.000 0.420 211 A N 0.516 123.421 122.820 0.142 0.000 1.865 211 A HA -0.251 4.067 4.320 -0.003 0.000 0.217 211 A C 1.975 179.638 177.584 0.131 0.000 1.191 211 A CA 1.685 53.809 52.037 0.144 0.000 0.623 211 A CB -1.100 18.023 19.000 0.206 0.000 0.826 211 A HN 0.539 nan 8.150 nan 0.000 0.444 212 Y N 1.062 121.384 120.300 0.037 0.000 2.207 212 Y HA -0.105 4.443 4.550 -0.003 0.000 0.287 212 Y C 2.404 178.315 175.900 0.019 0.000 1.156 212 Y CA 1.323 59.438 58.100 0.024 0.000 1.182 212 Y CB -0.886 37.584 38.460 0.017 0.000 0.979 212 Y HN 0.211 nan 8.280 nan 0.000 0.521 213 G N -0.013 108.738 108.800 -0.082 0.000 2.453 213 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.215 213 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.215 213 G C 1.410 176.213 174.900 -0.162 0.000 1.201 213 G CA 1.109 46.110 45.100 -0.165 0.000 0.784 213 G HN 0.384 nan 8.290 nan 0.000 0.545 214 D N 0.990 121.345 120.400 -0.075 0.000 2.172 214 D HA -0.118 4.520 4.640 -0.003 0.000 0.196 214 D C 2.759 178.996 176.300 -0.105 0.000 0.999 214 D CA 1.347 55.309 54.000 -0.064 0.000 0.856 214 D CB -0.428 40.362 40.800 -0.016 0.000 0.934 214 D HN 0.321 nan 8.370 nan 0.000 0.453 215 A N 0.445 123.186 122.820 -0.133 0.000 1.841 215 A HA -0.130 4.188 4.320 -0.003 0.000 0.214 215 A C 2.551 180.005 177.584 -0.216 0.000 1.195 215 A CA 1.379 53.324 52.037 -0.153 0.000 0.611 215 A CB -0.871 18.063 19.000 -0.109 0.000 0.835 215 A HN 0.139 nan 8.150 nan 0.000 0.443 216 V N 0.409 120.113 119.914 -0.349 0.000 2.453 216 V HA -0.244 3.874 4.120 -0.003 0.000 0.252 216 V C 2.614 178.594 176.094 -0.189 0.000 1.068 216 V CA 2.229 64.348 62.300 -0.301 0.000 1.070 216 V CB -0.735 30.842 31.823 -0.410 0.000 0.664 216 V HN 0.507 nan 8.190 nan 0.000 0.461 217 E N 0.104 120.202 120.200 -0.171 0.000 2.028 217 E HA -0.138 4.210 4.350 -0.003 0.000 0.190 217 E C 2.181 178.712 176.600 -0.115 0.000 0.984 217 E CA 0.760 57.089 56.400 -0.119 0.000 0.800 217 E CB -0.477 29.167 29.700 -0.093 0.000 0.758 217 E HN 0.536 nan 8.360 nan 0.000 0.448 218 N N 0.847 119.473 118.700 -0.123 0.000 2.348 218 N HA -0.151 4.587 4.740 -0.003 0.000 0.185 218 N C 1.651 177.054 175.510 -0.177 0.000 1.019 218 N CA 0.988 53.957 53.050 -0.136 0.000 0.880 218 N CB -0.030 38.371 38.487 -0.143 0.000 0.965 218 N HN 0.105 nan 8.380 nan 0.000 0.437 219 A N 1.529 124.242 122.820 -0.178 0.000 1.908 219 A HA -0.203 4.115 4.320 -0.003 0.000 0.218 219 A C 2.189 179.649 177.584 -0.206 0.000 1.181 219 A CA 1.414 53.329 52.037 -0.203 0.000 0.627 219 A CB -0.388 18.514 19.000 -0.164 0.000 0.818 219 A HN 0.278 nan 8.150 nan 0.000 0.445 220 K N -0.309 119.999 120.400 -0.153 0.000 1.987 220 K HA -0.202 4.116 4.320 -0.003 0.000 0.216 220 K C 1.739 178.257 176.600 -0.137 0.000 1.051 220 K CA 1.724 57.930 56.287 -0.136 0.000 0.942 220 K CB -0.439 32.000 32.500 -0.101 0.000 0.722 220 K HN 0.484 nan 8.250 nan 0.000 0.444 221 D N 0.727 121.068 120.400 -0.098 0.000 2.158 221 D HA -0.180 4.458 4.640 -0.003 0.000 0.197 221 D C 1.986 178.270 176.300 -0.027 0.000 0.995 221 D CA 1.215 55.219 54.000 0.007 0.000 0.846 221 D CB -0.137 40.702 40.800 0.064 0.000 0.941 221 D HN 0.225 nan 8.370 nan 0.000 0.456 222 I N 0.820 121.266 120.570 -0.207 0.000 2.202 222 I HA -0.231 3.937 4.170 -0.003 0.000 0.242 222 I C 2.499 178.586 176.117 -0.049 0.000 1.091 222 I CA 0.684 61.810 61.300 -0.291 0.000 1.368 222 I CB -0.082 37.626 38.000 -0.486 0.000 1.058 222 I HN -0.059 nan 8.210 nan 0.000 0.410 223 I N 0.858 121.311 120.570 -0.196 0.000 2.208 223 I HA -0.300 3.868 4.170 -0.003 0.000 0.245 223 I C 2.601 178.658 176.117 -0.100 0.000 1.097 223 I CA 1.285 62.416 61.300 -0.281 0.000 1.363 223 I CB -0.505 37.188 38.000 -0.512 0.000 1.051 223 I HN 0.187 nan 8.210 nan 0.000 0.413 224 A N -0.469 122.299 122.820 -0.086 0.000 2.234 224 A HA -0.213 4.106 4.320 -0.003 0.000 0.216 224 A C 2.173 179.760 177.584 0.004 0.000 1.167 224 A CA 1.340 53.332 52.037 -0.076 0.000 0.698 224 A CB -1.074 17.788 19.000 -0.230 0.000 0.779 224 A HN 0.598 nan 8.150 nan 0.000 0.475 225 C N -1.604 117.690 119.300 -0.010 0.000 2.562 225 C HA 0.421 4.879 4.460 -0.003 0.000 0.266 225 C C 1.918 176.743 174.990 -0.275 0.000 1.382 225 C CA 0.378 59.329 59.018 -0.113 0.000 1.742 225 C CB -1.204 26.432 27.740 -0.174 0.000 1.812 225 C HN 1.114 nan 8.230 nan 0.000 0.559 226 G N 0.181 108.867 108.800 -0.190 0.000 2.140 226 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.211 226 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.211 226 G C -0.187 174.634 174.900 -0.132 0.000 1.013 226 G CA -0.619 44.402 45.100 -0.131 0.000 0.705 226 G HN 0.366 nan 8.290 nan 0.000 0.508 227 F N 1.358 121.373 119.950 0.109 0.000 2.495 227 F HA 0.374 4.900 4.527 -0.002 0.000 0.365 227 F C 1.005 176.971 175.800 0.276 0.000 1.090 227 F CA -0.668 57.433 58.000 0.168 0.000 1.235 227 F CB 0.733 39.824 39.000 0.152 0.000 1.119 227 F HN 0.100 nan 8.300 nan 0.000 0.562 228 D N 3.838 124.453 120.400 0.358 0.000 2.434 228 D HA -0.076 4.562 4.640 -0.003 0.000 0.252 228 D C 1.098 177.522 176.300 0.206 0.000 1.185 228 D CA 0.375 54.510 54.000 0.225 0.000 0.886 228 D CB 0.500 41.372 40.800 0.121 0.000 1.148 228 D HN 0.654 nan 8.370 nan 0.000 0.483 229 I N 3.620 124.201 120.570 0.019 0.000 2.916 229 I HA -0.219 3.949 4.170 -0.003 0.000 0.267 229 I C 0.979 176.920 176.117 -0.293 0.000 1.263 229 I CA 0.725 61.725 61.300 -0.501 0.000 1.471 229 I CB 0.008 37.534 38.000 -0.789 0.000 1.089 229 I HN 0.363 nan 8.210 nan 0.000 0.468 230 N N 0.385 119.011 118.700 -0.124 0.000 2.422 230 N HA -0.002 4.736 4.740 -0.003 0.000 0.181 230 N C 0.776 176.243 175.510 -0.071 0.000 1.080 230 N CA 0.518 53.507 53.050 -0.102 0.000 0.893 230 N CB 0.313 38.759 38.487 -0.069 0.000 0.973 230 N HN 0.230 nan 8.380 nan 0.000 0.456 231 K N -0.603 119.785 120.400 -0.019 0.000 2.533 231 K HA 0.192 4.510 4.320 -0.003 0.000 0.202 231 K C -0.637 175.994 176.600 0.052 0.000 1.096 231 K CA 0.116 56.403 56.287 0.000 0.000 1.056 231 K CB 1.511 34.025 32.500 0.023 0.000 0.890 231 K HN -0.062 nan 8.250 nan 0.000 0.552 232 T N 1.171 115.786 114.554 0.101 0.000 2.824 232 T HA 0.369 4.717 4.350 -0.003 0.000 0.282 232 T C -1.513 173.347 174.700 0.267 0.000 0.993 232 T CA -0.481 61.737 62.100 0.197 0.000 0.967 232 T CB 1.151 70.248 68.868 0.382 0.000 0.960 232 T HN 0.015 nan 8.240 nan 0.000 0.441 233 F N 4.786 124.742 119.950 0.010 0.000 2.434 233 F HA 0.612 5.137 4.527 -0.004 0.000 0.355 233 F C -1.185 174.659 175.800 0.074 0.000 1.115 233 F CA -2.055 55.949 58.000 0.006 0.000 1.010 233 F CB 0.290 39.194 39.000 -0.160 0.000 1.234 233 F HN 0.446 nan 8.300 nan 0.000 0.439 234 I N 8.359 128.909 120.570 -0.032 0.000 2.312 234 I HA 0.311 4.480 4.170 -0.003 0.000 0.290 234 I C -0.772 175.098 176.117 -0.411 0.000 1.008 234 I CA -0.679 60.461 61.300 -0.268 0.000 1.226 234 I CB 0.685 38.607 38.000 -0.129 0.000 1.371 234 I HN 0.513 nan 8.210 nan 0.000 0.468 235 F N 4.041 123.609 119.950 -0.636 0.000 2.603 235 F HA 0.760 5.285 4.527 -0.002 0.000 0.317 235 F C -0.256 175.451 175.800 -0.155 0.000 1.066 235 F CA -1.055 56.656 58.000 -0.482 0.000 0.941 235 F CB 1.455 39.908 39.000 -0.911 0.000 1.291 235 F HN 0.336 nan 8.300 nan 0.000 0.472 236 S N 0.879 116.662 115.700 0.139 0.000 2.509 236 S HA 0.323 4.791 4.470 -0.003 0.000 0.297 236 S C 0.074 174.857 174.600 0.305 0.000 1.118 236 S CA -0.569 57.718 58.200 0.145 0.000 1.074 236 S CB 1.261 64.640 63.200 0.299 0.000 1.038 236 S HN 0.694 nan 8.310 nan 0.000 0.498 237 D N 2.635 123.184 120.400 0.248 0.000 2.084 237 D HA -0.086 4.552 4.640 -0.003 0.000 0.194 237 D C 1.935 178.334 176.300 0.165 0.000 0.990 237 D CA 1.296 55.450 54.000 0.256 0.000 0.826 237 D CB -0.380 40.597 40.800 0.295 0.000 0.971 237 D HN 0.585 nan 8.370 nan 0.000 0.453 238 L N 0.396 121.707 121.223 0.147 0.000 2.089 238 L HA -0.254 4.084 4.340 -0.003 0.000 0.213 238 L C 2.008 178.872 176.870 -0.010 0.000 1.079 238 L CA 1.324 56.196 54.840 0.053 0.000 0.758 238 L CB -0.258 41.824 42.059 0.038 0.000 0.891 238 L HN 0.011 nan 8.230 nan 0.000 0.433 239 D N -1.934 118.493 120.400 0.045 0.000 2.394 239 D HA -0.102 4.536 4.640 -0.003 0.000 0.237 239 D C 0.901 177.251 176.300 0.084 0.000 1.028 239 D CA -0.005 54.002 54.000 0.013 0.000 0.937 239 D CB -0.010 40.832 40.800 0.070 0.000 1.072 239 D HN 0.019 nan 8.370 nan 0.000 0.457 245 S N 2.762 118.426 115.700 -0.061 0.000 2.603 245 S HA 0.267 4.735 4.470 -0.003 0.000 0.220 245 S C 1.227 175.837 174.600 0.017 0.000 0.967 245 S CA 0.674 58.870 58.200 -0.007 0.000 0.920 245 S CB 0.124 63.325 63.200 0.003 0.000 0.773 245 S HN 1.203 nan 8.310 nan 0.000 0.529 246 G N -0.525 108.283 108.800 0.013 0.000 3.314 246 G HA2 0.275 4.233 3.960 -0.003 0.000 0.230 246 G HA3 0.275 4.233 3.960 -0.003 0.000 0.230 246 G C 0.485 175.395 174.900 0.017 0.000 1.058 246 G CA -0.226 44.887 45.100 0.022 0.000 0.926 246 G HN 0.404 nan 8.290 nan 0.000 0.564 247 F N 0.570 120.437 119.950 -0.138 0.000 2.094 247 F HA 0.125 4.651 4.527 -0.002 0.000 0.291 247 F C 2.195 177.985 175.800 -0.017 0.000 1.109 247 F CA 1.116 59.033 58.000 -0.139 0.000 1.221 247 F CB 0.014 38.878 39.000 -0.226 0.000 1.014 247 F HN 0.119 nan 8.300 nan 0.000 0.473 248 Y N 1.318 121.729 120.300 0.185 0.000 2.333 248 Y HA -0.184 4.365 4.550 -0.001 0.000 0.290 248 Y C 2.277 178.199 175.900 0.036 0.000 1.144 248 Y CA 1.740 59.911 58.100 0.120 0.000 1.228 248 Y CB -0.601 37.914 38.460 0.091 0.000 0.985 248 Y HN 0.071 nan 8.280 nan 0.000 0.542 249 K N 0.017 120.347 120.400 -0.116 0.000 2.148 249 K HA -0.137 4.181 4.320 -0.003 0.000 0.204 249 K C 1.714 178.209 176.600 -0.174 0.000 1.050 249 K CA 1.597 57.778 56.287 -0.177 0.000 0.942 249 K CB -0.174 32.300 32.500 -0.043 0.000 0.724 249 K HN 0.483 nan 8.250 nan 0.000 0.446 250 N N -0.694 117.924 118.700 -0.138 0.000 2.416 250 N HA -0.069 4.670 4.740 -0.003 0.000 0.177 250 N C 1.361 176.810 175.510 -0.100 0.000 1.036 250 N CA 0.171 53.182 53.050 -0.065 0.000 0.901 250 N CB 0.453 38.939 38.487 -0.001 0.000 0.976 250 N HN -0.075 nan 8.380 nan 0.000 0.444 251 V N 0.559 120.353 119.914 -0.198 0.000 2.358 251 V HA -0.155 3.963 4.120 -0.003 0.000 0.246 251 V C 2.188 178.208 176.094 -0.124 0.000 1.047 251 V CA 1.182 63.408 62.300 -0.124 0.000 1.035 251 V CB -0.277 31.530 31.823 -0.026 0.000 0.658 251 V HN 0.109 nan 8.190 nan 0.000 0.452 252 V N -0.170 119.564 119.914 -0.299 0.000 2.407 252 V HA -0.284 3.834 4.120 -0.003 0.000 0.248 252 V C 2.452 178.500 176.094 -0.078 0.000 1.055 252 V CA 1.977 64.137 62.300 -0.233 0.000 1.049 252 V CB -0.720 30.884 31.823 -0.365 0.000 0.662 252 V HN 0.538 nan 8.190 nan 0.000 0.455 253 K N -0.190 120.165 120.400 -0.076 0.000 2.002 253 K HA -0.122 4.196 4.320 -0.003 0.000 0.209 253 K C 2.082 178.728 176.600 0.077 0.000 1.048 253 K CA 1.741 58.013 56.287 -0.025 0.000 0.930 253 K CB -0.346 32.070 32.500 -0.140 0.000 0.714 253 K HN 0.377 nan 8.250 nan 0.000 0.438 254 I N 1.481 122.084 120.570 0.054 0.000 2.163 254 I HA -0.328 3.840 4.170 -0.003 0.000 0.243 254 I C 2.554 178.769 176.117 0.164 0.000 1.085 254 I CA 1.404 62.780 61.300 0.127 0.000 1.347 254 I CB -0.325 37.771 38.000 0.161 0.000 1.044 254 I HN 0.251 nan 8.210 nan 0.000 0.408 255 Q N 0.635 120.505 119.800 0.117 0.000 2.096 255 Q HA -0.293 4.045 4.340 -0.003 0.000 0.204 255 Q C 2.240 178.305 176.000 0.108 0.000 0.982 255 Q CA 1.722 57.596 55.803 0.119 0.000 0.850 255 Q CB -0.255 28.539 28.738 0.093 0.000 0.901 255 Q HN 0.400 nan 8.270 nan 0.000 0.422 256 K N 0.075 120.533 120.400 0.097 0.000 2.281 256 K HA -0.178 4.140 4.320 -0.003 0.000 0.203 256 K C 0.590 177.097 176.600 -0.154 0.000 1.046 256 K CA 1.213 57.496 56.287 -0.007 0.000 0.938 256 K CB 0.090 32.578 32.500 -0.019 0.000 0.737 256 K HN 0.295 nan 8.250 nan 0.000 0.458 257 H N -1.144 117.941 119.070 0.024 0.000 2.505 257 H HA 0.237 4.789 4.556 -0.007 0.000 0.286 257 H C -1.135 174.226 175.328 0.056 0.000 1.072 257 H CA -0.279 55.785 56.048 0.027 0.000 1.141 257 H CB 0.748 30.511 29.762 0.002 0.000 1.550 257 H HN -0.155 nan 8.280 nan 0.000 0.547 258 V N 1.275 121.273 119.914 0.140 0.000 2.638 258 V HA 0.300 4.418 4.120 -0.003 0.000 0.306 258 V C 0.267 176.442 176.094 0.135 0.000 1.052 258 V CA -0.985 61.401 62.300 0.144 0.000 0.885 258 V CB 2.030 33.963 31.823 0.183 0.000 0.999 258 V HN 0.410 nan 8.190 nan 0.000 0.424 259 T N 0.552 115.180 114.554 0.122 0.000 2.912 259 T HA 0.446 4.795 4.350 -0.003 0.000 0.280 259 T C 0.794 175.614 174.700 0.200 0.000 0.989 259 T CA -0.292 61.893 62.100 0.143 0.000 0.995 259 T CB 1.150 70.079 68.868 0.102 0.000 1.077 259 T HN 0.400 nan 8.240 nan 0.000 0.531 260 F N 1.476 121.492 119.950 0.110 0.000 2.171 260 F HA 0.019 4.543 4.527 -0.004 0.000 0.300 260 F C 2.024 177.909 175.800 0.142 0.000 1.090 260 F CA 1.359 59.445 58.000 0.144 0.000 1.293 260 F CB -0.960 38.108 39.000 0.114 0.000 1.013 260 F HN 0.707 nan 8.300 nan 0.000 0.486 261 N N -0.349 118.334 118.700 -0.029 0.000 2.120 261 N HA -0.219 4.519 4.740 -0.003 0.000 0.188 261 N C 1.919 177.356 175.510 -0.122 0.000 1.024 261 N CA 1.128 54.105 53.050 -0.120 0.000 0.852 261 N CB -0.195 38.292 38.487 0.001 0.000 1.003 261 N HN 0.436 nan 8.380 nan 0.000 0.424 262 Q N 0.262 120.041 119.800 -0.036 0.000 2.014 262 Q HA -0.173 4.165 4.340 -0.003 0.000 0.207 262 Q C 2.189 178.163 176.000 -0.043 0.000 0.993 262 Q CA 2.104 57.895 55.803 -0.020 0.000 0.850 262 Q CB 0.002 28.764 28.738 0.041 0.000 0.916 262 Q HN 0.415 nan 8.270 nan 0.000 0.417 263 V N -1.969 117.964 119.914 0.033 0.000 2.809 263 V HA -0.119 3.999 4.120 -0.003 0.000 0.256 263 V C 2.015 178.080 176.094 -0.049 0.000 1.080 263 V CA 1.698 64.090 62.300 0.154 0.000 1.102 263 V CB -0.522 31.591 31.823 0.484 0.000 0.705 263 V HN 0.212 nan 8.190 nan 0.000 0.475 264 K N 1.239 121.481 120.400 -0.263 0.000 2.057 264 K HA -0.051 4.267 4.320 -0.003 0.000 0.207 264 K C 2.160 178.639 176.600 -0.201 0.000 1.049 264 K CA 1.810 57.895 56.287 -0.338 0.000 0.931 264 K CB -0.755 31.412 32.500 -0.555 0.000 0.714 264 K HN 0.581 nan 8.250 nan 0.000 0.440 265 G N 1.161 109.853 108.800 -0.181 0.000 2.434 265 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.214 265 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.214 265 G C 1.495 176.267 174.900 -0.214 0.000 1.202 265 G CA 0.920 45.929 45.100 -0.152 0.000 0.788 265 G HN 0.229 nan 8.290 nan 0.000 0.539 266 I N -0.317 120.059 120.570 -0.323 0.000 2.151 266 I HA -0.212 3.956 4.170 -0.003 0.000 0.243 266 I C 2.383 178.043 176.117 -0.761 0.000 1.080 266 I CA 1.438 62.370 61.300 -0.613 0.000 1.339 266 I CB -0.220 37.227 38.000 -0.922 0.000 1.039 266 I HN 0.148 nan 8.210 nan 0.000 0.409 267 F N -0.683 119.053 119.950 -0.357 0.000 2.622 267 F HA 0.328 4.853 4.527 -0.004 0.000 0.288 267 F C 1.760 177.371 175.800 -0.315 0.000 1.120 267 F CA 0.601 58.362 58.000 -0.398 0.000 1.423 267 F CB -0.011 38.430 39.000 -0.932 0.000 1.127 267 F HN 0.115 nan 8.300 nan 0.000 0.588 268 G N 0.069 108.759 108.800 -0.183 0.000 2.138 268 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.193 268 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.193 268 G C 0.035 174.967 174.900 0.053 0.000 0.998 268 G CA -0.743 44.332 45.100 -0.042 0.000 0.668 268 G HN 0.027 nan 8.290 nan 0.000 0.516 269 F N 1.976 122.006 119.950 0.133 0.000 2.553 269 F HA 0.542 5.067 4.527 -0.004 0.000 0.356 269 F C 1.407 177.285 175.800 0.129 0.000 1.142 269 F CA 0.062 58.139 58.000 0.127 0.000 1.322 269 F CB 0.575 39.698 39.000 0.205 0.000 1.126 269 F HN 0.277 nan 8.300 nan 0.000 0.599 270 T N -2.436 112.353 114.554 0.392 0.000 2.927 270 T HA 0.335 4.683 4.350 -0.003 0.000 0.286 270 T C 0.524 175.462 174.700 0.396 0.000 1.040 270 T CA -0.810 61.488 62.100 0.331 0.000 1.010 270 T CB 1.464 70.436 68.868 0.173 0.000 1.177 270 T HN 0.349 nan 8.240 nan 0.000 0.546 271 D N 0.643 121.217 120.400 0.291 0.000 2.265 271 D HA -0.035 4.604 4.640 -0.003 0.000 0.208 271 D C 1.988 178.290 176.300 0.004 0.000 0.977 271 D CA 1.099 55.152 54.000 0.089 0.000 0.871 271 D CB -0.292 40.538 40.800 0.051 0.000 0.925 271 D HN 0.502 nan 8.370 nan 0.000 0.485 272 S N 0.177 115.898 115.700 0.035 0.000 2.461 272 S HA -0.037 4.431 4.470 -0.003 0.000 0.228 272 S C 0.562 175.132 174.600 -0.051 0.000 1.005 272 S CA 0.050 58.241 58.200 -0.015 0.000 0.942 272 S CB 0.125 63.321 63.200 -0.007 0.000 0.776 272 S HN 0.247 nan 8.310 nan 0.000 0.514 273 D N 1.675 122.056 120.400 -0.032 0.000 2.378 273 D HA 0.094 4.732 4.640 -0.003 0.000 0.238 273 D C 0.583 176.785 176.300 -0.162 0.000 1.180 273 D CA 0.019 53.944 54.000 -0.126 0.000 0.895 273 D CB 0.519 41.247 40.800 -0.120 0.000 1.192 273 D HN 0.364 nan 8.370 nan 0.000 0.438 274 C N 0.605 119.763 119.300 -0.236 0.000 2.605 274 C HA 0.330 4.788 4.460 -0.003 0.000 0.404 274 C C 2.503 177.390 174.990 -0.173 0.000 1.284 274 C CA -0.963 57.939 59.018 -0.193 0.000 2.199 274 C CB -0.786 26.831 27.740 -0.205 0.000 2.647 274 C HN 0.699 nan 8.230 nan 0.000 0.604 275 I N 0.859 121.362 120.570 -0.112 0.000 2.399 275 I HA -0.001 4.167 4.170 -0.003 0.000 0.254 275 I C 1.959 178.060 176.117 -0.028 0.000 1.146 275 I CA 2.078 63.339 61.300 -0.064 0.000 1.412 275 I CB -1.158 36.820 38.000 -0.036 0.000 1.076 275 I HN 0.821 nan 8.210 nan 0.000 0.432 276 G N 1.485 110.259 108.800 -0.044 0.000 2.402 276 G HA2 -0.167 3.792 3.960 -0.003 0.000 0.216 276 G HA3 -0.167 3.792 3.960 -0.003 0.000 0.216 276 G C 1.757 176.656 174.900 -0.001 0.000 1.162 276 G CA 0.548 45.658 45.100 0.016 0.000 0.777 276 G HN 0.410 nan 8.290 nan 0.000 0.539 277 K N -0.188 120.064 120.400 -0.246 0.000 2.103 277 K HA 0.157 4.475 4.320 -0.003 0.000 0.204 277 K C 2.419 178.792 176.600 -0.379 0.000 1.052 277 K CA 0.436 56.447 56.287 -0.459 0.000 0.945 277 K CB -0.159 31.683 32.500 -1.097 0.000 0.722 277 K HN 0.298 nan 8.250 nan 0.000 0.443 278 I N 1.432 121.820 120.570 -0.302 0.000 2.335 278 I HA -0.251 3.917 4.170 -0.003 0.000 0.251 278 I C 1.954 178.195 176.117 0.207 0.000 1.129 278 I CA 1.433 62.707 61.300 -0.043 0.000 1.402 278 I CB -0.116 37.982 38.000 0.162 0.000 1.069 278 I HN 0.146 nan 8.210 nan 0.000 0.424 279 S N -0.812 115.002 115.700 0.190 0.000 2.554 279 S HA 0.045 4.514 4.470 -0.003 0.000 0.226 279 S C 1.507 176.272 174.600 0.275 0.000 0.980 279 S CA -0.528 57.816 58.200 0.240 0.000 0.939 279 S CB -0.485 62.832 63.200 0.195 0.000 0.832 279 S HN 0.406 nan 8.310 nan 0.000 0.486 280 F N 3.957 124.035 119.950 0.214 0.000 2.171 280 F HA 0.147 4.673 4.527 -0.002 0.000 0.300 280 F C -1.295 174.672 175.800 0.278 0.000 1.090 280 F CA 0.445 58.611 58.000 0.275 0.000 1.293 280 F CB -1.387 37.851 39.000 0.397 0.000 1.013 280 F HN 0.168 nan 8.300 nan 0.000 0.486 281 P HA -0.248 nan 4.420 nan 0.000 0.217 281 P C 1.676 178.939 177.300 -0.062 0.000 1.151 281 P CA 2.515 65.613 63.100 -0.003 0.000 0.849 281 P CB -0.365 31.463 31.700 0.214 0.000 0.787 282 A N -0.834 121.999 122.820 0.022 0.000 1.940 282 A HA -0.214 4.104 4.320 -0.003 0.000 0.219 282 A C 2.172 179.730 177.584 -0.043 0.000 1.176 282 A CA 1.602 53.665 52.037 0.044 0.000 0.631 282 A CB -1.593 17.462 19.000 0.093 0.000 0.814 282 A HN 0.158 nan 8.150 nan 0.000 0.446 283 I N -1.089 119.405 120.570 -0.127 0.000 2.315 283 I HA -0.238 3.930 4.170 -0.003 0.000 0.248 283 I C 2.673 178.738 176.117 -0.086 0.000 1.117 283 I CA 1.638 62.910 61.300 -0.046 0.000 1.404 283 I CB -0.284 37.769 38.000 0.089 0.000 1.071 283 I HN 0.491 nan 8.210 nan 0.000 0.419 284 Q N 0.876 120.437 119.800 -0.398 0.000 2.436 284 Q HA -0.070 4.268 4.340 -0.003 0.000 0.209 284 Q C 2.005 178.053 176.000 0.080 0.000 0.965 284 Q CA 1.070 56.749 55.803 -0.207 0.000 0.910 284 Q CB 0.172 28.498 28.738 -0.686 0.000 0.980 284 Q HN 0.531 nan 8.270 nan 0.000 0.491 285 A N -0.050 122.778 122.820 0.013 0.000 1.956 285 A HA 0.205 4.524 4.320 -0.003 0.000 0.212 285 A C 2.224 179.723 177.584 -0.142 0.000 1.188 285 A CA 0.794 52.875 52.037 0.073 0.000 0.675 285 A CB -0.642 18.413 19.000 0.092 0.000 0.845 285 A HN 0.454 nan 8.150 nan 0.000 0.455 286 A N 0.867 123.574 122.820 -0.189 0.000 1.971 286 A HA -0.146 4.172 4.320 -0.003 0.000 0.222 286 A C -0.043 177.275 177.584 -0.444 0.000 1.182 286 A CA 2.243 54.044 52.037 -0.394 0.000 0.649 286 A CB -1.789 16.660 19.000 -0.918 0.000 0.818 286 A HN 0.447 nan 8.150 nan 0.000 0.458 287 P HA -0.017 nan 4.420 nan 0.000 0.228 287 P C 1.213 178.355 177.300 -0.263 0.000 1.151 287 P CA 1.245 64.190 63.100 -0.258 0.000 0.770 287 P CB -0.008 31.261 31.700 -0.718 0.000 0.786 288 S N -1.456 113.997 115.700 -0.412 0.000 2.515 288 S HA 0.015 4.483 4.470 -0.003 0.000 0.231 288 S C 0.351 174.736 174.600 -0.358 0.000 0.987 288 S CA 0.729 58.699 58.200 -0.385 0.000 0.936 288 S CB -0.524 62.299 63.200 -0.627 0.000 0.766 288 S HN 0.074 nan 8.310 nan 0.000 0.528 289 F N 1.652 121.617 119.950 0.026 0.000 2.402 289 F HA 0.352 4.880 4.527 0.001 0.000 0.355 289 F C 1.483 177.214 175.800 -0.116 0.000 1.123 289 F CA -1.899 56.006 58.000 -0.159 0.000 1.021 289 F CB 0.642 39.401 39.000 -0.402 0.000 1.160 289 F HN -0.022 nan 8.300 nan 0.000 0.451 290 S N 1.688 117.421 115.700 0.055 0.000 2.389 290 S HA -0.323 4.145 4.470 -0.003 0.000 0.231 290 S C 1.531 176.141 174.600 0.016 0.000 1.052 290 S CA 1.815 59.910 58.200 -0.175 0.000 1.053 290 S CB -0.713 62.179 63.200 -0.513 0.000 0.886 290 S HN 0.753 nan 8.310 nan 0.000 0.456 291 N N 1.266 119.924 118.700 -0.071 0.000 2.575 291 N HA 0.057 4.796 4.740 -0.003 0.000 0.192 291 N C 0.896 176.410 175.510 0.006 0.000 1.200 291 N CA 0.812 53.863 53.050 0.001 0.000 0.897 291 N CB -0.580 37.881 38.487 -0.044 0.000 0.990 291 N HN 0.448 nan 8.380 nan 0.000 0.449 292 S N -0.250 115.417 115.700 -0.056 0.000 2.461 292 S HA 0.135 4.603 4.470 -0.003 0.000 0.228 292 S C -0.118 174.353 174.600 -0.214 0.000 1.005 292 S CA 0.227 58.296 58.200 -0.219 0.000 0.942 292 S CB -0.140 62.750 63.200 -0.516 0.000 0.776 292 S HN 0.323 nan 8.310 nan 0.000 0.514 293 F N 2.111 122.214 119.950 0.255 0.000 2.366 293 F HA 0.343 4.868 4.527 -0.002 0.000 0.328 293 F C -1.530 174.368 175.800 0.164 0.000 1.180 293 F CA -2.547 55.609 58.000 0.261 0.000 1.232 293 F CB 0.832 39.955 39.000 0.205 0.000 1.513 293 F HN 0.014 nan 8.300 nan 0.000 0.540 294 P HA -0.265 nan 4.420 nan 0.000 0.216 294 P C 1.098 178.439 177.300 0.068 0.000 1.153 294 P CA 1.718 64.898 63.100 0.134 0.000 0.858 294 P CB 0.235 31.984 31.700 0.083 0.000 0.789 295 Q N -0.597 119.226 119.800 0.039 0.000 2.436 295 Q HA 0.001 4.339 4.340 -0.003 0.000 0.209 295 Q C 2.088 177.975 176.000 -0.188 0.000 0.965 295 Q CA 0.985 56.746 55.803 -0.070 0.000 0.910 295 Q CB -0.685 27.998 28.738 -0.093 0.000 0.980 295 Q HN 0.383 nan 8.270 nan 0.000 0.491 296 I N -1.445 118.978 120.570 -0.245 0.000 3.339 296 I HA 0.080 4.248 4.170 -0.003 0.000 0.285 296 I C 0.504 176.173 176.117 -0.747 0.000 1.201 296 I CA 0.429 61.365 61.300 -0.606 0.000 1.434 296 I CB 0.446 37.888 38.000 -0.930 0.000 1.152 296 I HN -0.044 nan 8.210 nan 0.000 0.443 297 F N 0.459 120.393 119.950 -0.027 0.000 2.815 297 F HA 0.341 4.867 4.527 -0.003 0.000 0.323 297 F C 0.929 176.727 175.800 -0.004 0.000 1.151 297 F CA -0.697 57.288 58.000 -0.025 0.000 1.191 297 F CB 0.118 39.096 39.000 -0.035 0.000 1.069 297 F HN -0.229 nan 8.300 nan 0.000 0.514 298 R N 1.227 121.795 120.500 0.114 0.000 3.812 298 R HA -0.294 4.044 4.340 -0.003 0.000 0.448 298 R C 0.208 176.568 176.300 0.101 0.000 0.241 298 R CA 1.999 58.146 56.100 0.079 0.000 1.418 298 R CB -1.409 28.926 30.300 0.059 0.000 0.951 298 R HN 0.478 nan 8.270 nan 0.000 0.584 299 D N 0.388 120.838 120.400 0.083 0.000 2.895 299 D HA 0.116 4.754 4.640 -0.003 0.000 0.350 299 D C -0.658 175.674 176.300 0.054 0.000 1.389 299 D CA -0.399 53.641 54.000 0.067 0.000 0.812 299 D CB 0.377 41.206 40.800 0.049 0.000 1.164 299 D HN 0.125 nan 8.370 nan 0.000 0.455 300 R N 0.818 121.358 120.500 0.067 0.000 2.389 300 R HA 0.229 4.567 4.340 -0.003 0.000 0.295 300 R C 1.109 177.394 176.300 -0.026 0.000 1.075 300 R CA 0.143 56.264 56.100 0.034 0.000 1.005 300 R CB 1.084 31.416 30.300 0.054 0.000 0.987 300 R HN 0.280 nan 8.270 nan 0.000 0.452 301 T N -2.570 111.967 114.554 -0.028 0.000 3.132 301 T HA 0.036 4.384 4.350 -0.003 0.000 0.274 301 T C 0.249 174.915 174.700 -0.057 0.000 1.011 301 T CA -0.354 61.685 62.100 -0.101 0.000 0.899 301 T CB 0.081 68.954 68.868 0.008 0.000 1.089 301 T HN 0.550 nan 8.240 nan 0.000 0.543 302 D N 1.040 121.429 120.400 -0.019 0.000 2.720 302 D HA 0.215 4.854 4.640 -0.003 0.000 0.285 302 D C -0.070 176.237 176.300 0.012 0.000 1.359 302 D CA -0.527 53.481 54.000 0.013 0.000 0.818 302 D CB -0.306 40.512 40.800 0.030 0.000 1.108 302 D HN 0.461 nan 8.370 nan 0.000 0.474 303 I N 1.262 121.823 120.570 -0.015 0.000 2.315 303 I HA 0.118 4.286 4.170 -0.003 0.000 0.291 303 I C 0.535 176.677 176.117 0.042 0.000 1.006 303 I CA -0.917 60.388 61.300 0.008 0.000 1.265 303 I CB 1.439 39.386 38.000 -0.088 0.000 1.387 303 I HN -0.135 nan 8.210 nan 0.000 0.475 304 Q N 5.136 124.960 119.800 0.040 0.000 2.354 304 Q HA -0.021 4.317 4.340 -0.003 0.000 0.310 304 Q C -0.839 175.053 176.000 -0.179 0.000 1.104 304 Q CA 0.665 56.453 55.803 -0.023 0.000 0.968 304 Q CB 0.768 29.517 28.738 0.019 0.000 1.251 304 Q HN 0.739 nan 8.270 nan 0.000 0.411 305 C N 5.068 124.166 119.300 -0.337 0.000 2.547 305 C HA 0.792 5.251 4.460 -0.003 0.000 0.313 305 C C -1.734 172.979 174.990 -0.462 0.000 1.191 305 C CA -0.933 57.674 59.018 -0.684 0.000 1.474 305 C CB 0.657 27.962 27.740 -0.725 0.000 2.081 305 C HN 0.856 nan 8.230 nan 0.000 0.476 306 L N 6.771 127.727 121.223 -0.445 0.000 2.356 306 L HA 0.706 5.044 4.340 -0.003 0.000 0.277 306 L C -0.790 175.886 176.870 -0.323 0.000 0.996 306 L CA -0.306 54.289 54.840 -0.408 0.000 0.822 306 L CB 1.370 43.099 42.059 -0.550 0.000 1.256 306 L HN 0.679 nan 8.230 nan 0.000 0.413 307 I N 7.314 127.661 120.570 -0.371 0.000 2.371 307 I HA 0.372 4.541 4.170 -0.003 0.000 0.282 307 I C -2.267 173.678 176.117 -0.286 0.000 1.031 307 I CA -1.622 59.412 61.300 -0.444 0.000 1.180 307 I CB 1.481 39.002 38.000 -0.799 0.000 1.336 307 I HN 0.461 nan 8.210 nan 0.000 0.467 308 P HA 0.358 nan 4.420 nan 0.000 0.290 308 P C -0.924 176.421 177.300 0.075 0.000 1.276 308 P CA -0.313 62.824 63.100 0.061 0.000 0.808 308 P CB 1.006 32.746 31.700 0.067 0.000 0.966 309 C N 0.331 119.774 119.300 0.238 0.000 3.216 309 C HA 0.832 5.291 4.460 -0.003 0.000 0.346 309 C C -0.698 174.325 174.990 0.055 0.000 1.384 309 C CA -1.233 57.850 59.018 0.110 0.000 1.208 309 C CB 0.810 28.593 27.740 0.072 0.000 1.483 309 C HN 0.619 nan 8.230 nan 0.000 0.453 310 A N 0.704 123.534 122.820 0.017 0.000 2.409 310 A HA 0.545 4.863 4.320 -0.003 0.000 0.262 310 A C 0.931 178.521 177.584 0.011 0.000 1.113 310 A CA -0.004 52.002 52.037 -0.053 0.000 0.790 310 A CB -0.026 19.026 19.000 0.086 0.000 1.046 310 A HN 1.767 nan 8.150 nan 0.000 0.496 311 I N 1.723 122.209 120.570 -0.139 0.000 2.381 311 I HA -0.260 3.908 4.170 -0.003 0.000 0.255 311 I C 1.919 178.124 176.117 0.146 0.000 1.140 311 I CA 2.361 63.590 61.300 -0.119 0.000 1.404 311 I CB -0.197 37.717 38.000 -0.143 0.000 1.075 311 I HN 0.806 nan 8.210 nan 0.000 0.433 312 D N -0.639 119.955 120.400 0.323 0.000 2.378 312 D HA -0.199 4.439 4.640 -0.003 0.000 0.222 312 D C 1.419 177.802 176.300 0.138 0.000 0.980 312 D CA 0.729 54.927 54.000 0.330 0.000 0.907 312 D CB -0.329 40.688 40.800 0.361 0.000 0.899 312 D HN 0.454 nan 8.370 nan 0.000 0.527 313 Q N 0.129 120.024 119.800 0.158 0.000 2.319 313 Q HA 0.025 4.363 4.340 -0.003 0.000 0.209 313 Q C 0.979 177.075 176.000 0.161 0.000 0.884 313 Q CA 0.205 56.119 55.803 0.186 0.000 0.938 313 Q CB 0.328 29.218 28.738 0.253 0.000 1.098 313 Q HN 0.395 nan 8.270 nan 0.000 0.517 314 D N 1.134 121.590 120.400 0.092 0.000 2.190 314 D HA -0.134 4.505 4.640 -0.003 0.000 0.200 314 D C -1.018 175.164 176.300 -0.196 0.000 0.992 314 D CA 0.993 55.007 54.000 0.023 0.000 0.854 314 D CB -0.148 40.541 40.800 -0.185 0.000 0.936 314 D HN 0.154 nan 8.370 nan 0.000 0.462 315 P HA -0.173 nan 4.420 nan 0.000 0.216 315 P C 0.728 177.786 177.300 -0.404 0.000 1.153 315 P CA 1.216 63.990 63.100 -0.542 0.000 0.858 315 P CB -0.135 31.174 31.700 -0.652 0.000 0.789 316 Y N -2.026 118.125 120.300 -0.249 0.000 2.165 316 Y HA -0.167 4.381 4.550 -0.004 0.000 0.286 316 Y C 2.054 177.713 175.900 -0.403 0.000 1.155 316 Y CA 1.308 59.228 58.100 -0.300 0.000 1.164 316 Y CB -1.390 36.624 38.460 -0.743 0.000 0.978 316 Y HN -0.071 nan 8.280 nan 0.000 0.513 317 F N -0.971 119.090 119.950 0.185 0.000 2.710 317 F HA 0.056 4.581 4.527 -0.004 0.000 0.298 317 F C 1.621 177.440 175.800 0.031 0.000 1.137 317 F CA -0.071 57.986 58.000 0.096 0.000 1.444 317 F CB -0.475 38.569 39.000 0.072 0.000 1.111 317 F HN -0.211 nan 8.300 nan 0.000 0.580 321 R N 1.832 122.449 120.500 0.196 0.000 2.120 321 R HA -0.032 4.306 4.340 -0.003 0.000 0.234 321 R C 2.072 178.445 176.300 0.121 0.000 1.123 321 R CA 1.736 57.928 56.100 0.153 0.000 0.975 321 R CB -0.169 30.194 30.300 0.104 0.000 0.866 321 R HN 0.456 nan 8.270 nan 0.000 0.446 322 D N 0.216 120.677 120.400 0.101 0.000 2.183 322 D HA -0.091 4.547 4.640 -0.003 0.000 0.203 322 D C 1.610 177.961 176.300 0.086 0.000 0.969 322 D CA 0.901 54.946 54.000 0.074 0.000 0.842 322 D CB 0.367 41.198 40.800 0.051 0.000 0.957 322 D HN 0.047 nan 8.370 nan 0.000 0.484 323 V N 1.409 121.398 119.914 0.125 0.000 2.488 323 V HA -0.100 4.018 4.120 -0.003 0.000 0.246 323 V C 2.750 178.868 176.094 0.040 0.000 1.046 323 V CA 1.185 63.548 62.300 0.106 0.000 1.053 323 V CB -0.534 31.390 31.823 0.168 0.000 0.679 323 V HN 0.259 nan 8.190 nan 0.000 0.458 324 A N 1.826 124.736 122.820 0.150 0.000 1.859 324 A HA -0.232 4.086 4.320 -0.003 0.000 0.218 324 A C 0.779 178.325 177.584 -0.063 0.000 1.242 324 A CA 2.648 54.748 52.037 0.106 0.000 0.661 324 A CB -2.284 16.891 19.000 0.291 0.000 0.842 324 A HN 0.536 nan 8.150 nan 0.000 0.455 325 P HA -0.218 nan 4.420 nan 0.000 0.216 325 P C 1.099 178.328 177.300 -0.118 0.000 1.153 325 P CA 1.719 64.789 63.100 -0.050 0.000 0.858 325 P CB -0.371 31.323 31.700 -0.009 0.000 0.789 326 R N 0.127 120.559 120.500 -0.113 0.000 2.249 326 R HA -0.051 4.287 4.340 -0.003 0.000 0.230 326 R C 2.072 178.173 176.300 -0.331 0.000 1.121 326 R CA 1.252 57.268 56.100 -0.140 0.000 0.997 326 R CB -0.740 29.540 30.300 -0.034 0.000 0.867 326 R HN 0.418 nan 8.270 nan 0.000 0.465 327 I N -4.587 115.700 120.570 -0.471 0.000 4.009 327 I HA 0.426 4.594 4.170 -0.003 0.000 0.331 327 I C 0.550 176.226 176.117 -0.735 0.000 1.462 327 I CA -0.037 60.853 61.300 -0.684 0.000 1.117 327 I CB 0.920 38.392 38.000 -0.880 0.000 1.091 327 I HN 0.056 nan 8.210 nan 0.000 0.410 328 G N 1.104 109.636 108.800 -0.446 0.000 2.176 328 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.252 328 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.252 328 G C -0.460 174.341 174.900 -0.165 0.000 1.024 328 G CA 0.214 45.137 45.100 -0.295 0.000 0.755 328 G HN 0.431 nan 8.290 nan 0.000 0.507 329 Y N -0.246 119.912 120.300 -0.235 0.000 2.598 329 Y HA 0.665 5.216 4.550 0.001 0.000 0.340 329 Y C -1.863 174.006 175.900 -0.051 0.000 1.038 329 Y CA -3.220 54.754 58.100 -0.210 0.000 1.100 329 Y CB 1.479 39.608 38.460 -0.552 0.000 1.281 329 Y HN -0.004 nan 8.280 nan 0.000 0.488 330 P HA 0.203 nan 4.420 nan 0.000 0.277 330 P C -1.159 176.275 177.300 0.222 0.000 1.240 330 P CA -0.593 62.602 63.100 0.158 0.000 0.798 330 P CB 1.229 32.989 31.700 0.100 0.000 0.979 331 K N 3.046 123.533 120.400 0.145 0.000 2.322 331 K HA 0.244 4.563 4.320 -0.003 0.000 0.283 331 K C -1.858 174.774 176.600 0.054 0.000 1.042 331 K CA -1.504 54.864 56.287 0.135 0.000 0.958 331 K CB -0.220 32.329 32.500 0.082 0.000 0.984 331 K HN 0.419 nan 8.250 nan 0.000 0.473 332 P HA 0.039 nan 4.420 nan 0.000 0.276 332 P C -0.853 176.366 177.300 -0.135 0.000 1.230 332 P CA -0.218 62.820 63.100 -0.103 0.000 0.776 332 P CB 1.134 32.747 31.700 -0.145 0.000 0.888 333 A N 3.632 126.331 122.820 -0.203 0.000 2.272 333 A HA 0.603 4.922 4.320 -0.003 0.000 0.275 333 A C -0.424 177.008 177.584 -0.254 0.000 1.096 333 A CA -0.232 51.681 52.037 -0.206 0.000 0.822 333 A CB -0.040 18.803 19.000 -0.261 0.000 1.088 333 A HN 0.524 nan 8.150 nan 0.000 0.495 334 L N -0.535 120.544 121.223 -0.240 0.000 2.434 334 L HA 0.540 4.878 4.340 -0.003 0.000 0.260 334 L C -0.964 175.707 176.870 -0.331 0.000 0.983 334 L CA 0.157 54.803 54.840 -0.323 0.000 0.820 334 L CB 2.094 43.923 42.059 -0.384 0.000 1.361 334 L HN 0.602 nan 8.230 nan 0.000 0.410 335 L N 2.519 123.596 121.223 -0.244 0.000 2.372 335 L HA 0.496 4.834 4.340 -0.003 0.000 0.274 335 L C -0.978 175.938 176.870 0.077 0.000 0.988 335 L CA -0.520 54.297 54.840 -0.038 0.000 0.833 335 L CB 1.433 43.587 42.059 0.159 0.000 1.236 335 L HN 0.635 nan 8.230 nan 0.000 0.410 336 H N 0.824 119.868 119.070 -0.043 0.000 2.472 336 H HA 0.543 5.097 4.556 -0.003 0.000 0.335 336 H C -0.117 174.772 175.328 -0.733 0.000 1.136 336 H CA -0.592 55.256 56.048 -0.333 0.000 1.264 336 H CB 1.854 31.293 29.762 -0.539 0.000 1.486 336 H HN 0.558 nan 8.280 nan 0.000 0.517 337 S N 1.217 116.429 115.700 -0.815 0.000 2.566 337 S HA 0.378 4.846 4.470 -0.003 0.000 0.298 337 S C 0.136 174.380 174.600 -0.593 0.000 1.083 337 S CA -0.934 56.551 58.200 -1.192 0.000 0.978 337 S CB 1.549 63.546 63.200 -2.005 0.000 1.073 337 S HN 0.742 nan 8.310 nan 0.000 0.491 338 T N 0.269 114.450 114.554 -0.622 0.000 2.766 338 T HA 0.523 4.871 4.350 -0.003 0.000 0.295 338 T C -0.211 174.171 174.700 -0.530 0.000 1.024 338 T CA -0.442 61.125 62.100 -0.888 0.000 1.018 338 T CB -0.332 67.897 68.868 -1.065 0.000 1.002 338 T HN 0.448 nan 8.240 nan 0.000 0.532 339 F N 0.088 120.069 119.950 0.052 0.000 2.382 339 F HA 0.468 4.993 4.527 -0.003 0.000 0.331 339 F C 0.305 176.122 175.800 0.028 0.000 1.121 339 F CA -1.707 56.324 58.000 0.051 0.000 1.183 339 F CB 0.236 39.279 39.000 0.072 0.000 1.207 339 F HN 0.502 nan 8.300 nan 0.000 0.555 340 F N 5.655 125.563 119.950 -0.069 0.000 2.413 340 F HA 0.348 4.873 4.527 -0.003 0.000 0.359 340 F C -1.922 173.795 175.800 -0.140 0.000 1.122 340 F CA -3.183 54.579 58.000 -0.397 0.000 1.160 340 F CB 0.054 38.712 39.000 -0.570 0.000 1.146 340 F HN 0.193 nan 8.300 nan 0.000 0.514 341 P HA 0.082 nan 4.420 nan 0.000 0.266 341 P C -0.801 176.459 177.300 -0.067 0.000 1.195 341 P CA -0.198 62.846 63.100 -0.093 0.000 0.768 341 P CB 0.746 32.442 31.700 -0.008 0.000 0.838 342 A N 3.309 126.111 122.820 -0.030 0.000 2.366 342 A HA 0.130 4.448 4.320 -0.003 0.000 0.249 342 A C 1.772 179.389 177.584 0.055 0.000 1.084 342 A CA -0.420 51.608 52.037 -0.016 0.000 0.794 342 A CB -0.413 18.551 19.000 -0.060 0.000 1.034 342 A HN 0.624 nan 8.150 nan 0.000 0.491 343 L N -0.051 121.222 121.223 0.083 0.000 1.990 343 L HA -0.272 4.066 4.340 -0.003 0.000 0.213 343 L C 2.405 179.316 176.870 0.069 0.000 1.072 343 L CA 1.894 56.789 54.840 0.092 0.000 0.755 343 L CB -0.409 41.718 42.059 0.112 0.000 0.889 343 L HN 0.818 nan 8.230 nan 0.000 0.432 344 Q N -0.114 119.706 119.800 0.033 0.000 2.561 344 Q HA 0.163 4.501 4.340 -0.003 0.000 0.217 344 Q C 0.500 176.413 176.000 -0.144 0.000 0.980 344 Q CA 0.734 56.538 55.803 0.003 0.000 0.927 344 Q CB -0.039 28.679 28.738 -0.032 0.000 0.980 344 Q HN 0.522 nan 8.270 nan 0.000 0.525 345 G N -1.682 107.056 108.800 -0.104 0.000 2.316 345 G HA2 0.230 4.188 3.960 -0.003 0.000 0.468 345 G HA3 0.230 4.188 3.960 -0.003 0.000 0.468 345 G C -0.311 174.520 174.900 -0.114 0.000 1.523 345 G CA -0.610 44.367 45.100 -0.205 0.000 0.972 345 G HN 0.097 nan 8.290 nan 0.000 0.667 346 A N 0.020 122.799 122.820 -0.068 0.000 2.264 346 A HA 0.167 4.485 4.320 -0.003 0.000 0.207 346 A C 2.026 179.570 177.584 -0.065 0.000 1.196 346 A CA 2.009 54.026 52.037 -0.033 0.000 0.778 346 A CB -0.253 18.752 19.000 0.009 0.000 0.779 346 A HN 0.728 nan 8.150 nan 0.000 0.483 347 Q N -0.001 119.735 119.800 -0.108 0.000 2.364 347 Q HA 0.016 4.354 4.340 -0.003 0.000 0.207 347 Q C 0.935 176.879 176.000 -0.092 0.000 0.970 347 Q CA 1.379 57.119 55.803 -0.105 0.000 0.888 347 Q CB -0.185 28.478 28.738 -0.126 0.000 0.951 347 Q HN 0.793 nan 8.270 nan 0.000 0.469 348 T N -3.392 111.108 114.554 -0.090 0.000 2.762 348 T HA 0.535 4.884 4.350 -0.003 0.000 0.301 348 T C -0.845 173.798 174.700 -0.095 0.000 1.299 348 T CA -1.253 60.785 62.100 -0.103 0.000 1.005 348 T CB 1.821 70.636 68.868 -0.088 0.000 1.377 348 T HN 0.124 nan 8.240 nan 0.000 0.504 352 A N 2.971 125.936 122.820 0.241 0.000 1.933 352 A HA 0.029 4.347 4.320 -0.003 0.000 0.218 352 A C 2.395 180.137 177.584 0.263 0.000 1.175 352 A CA 2.360 54.630 52.037 0.387 0.000 0.628 352 A CB -1.530 17.782 19.000 0.521 0.000 0.814 352 A HN 1.896 nan 8.150 nan 0.000 0.444 353 S N 0.186 115.998 115.700 0.187 0.000 2.359 353 S HA -0.127 4.342 4.470 -0.003 0.000 0.224 353 S C 0.374 175.034 174.600 0.099 0.000 1.035 353 S CA 0.994 59.275 58.200 0.135 0.000 1.018 353 S CB -0.622 62.651 63.200 0.122 0.000 0.876 353 S HN 0.488 nan 8.310 nan 0.000 0.448 354 D N 3.679 124.123 120.400 0.073 0.000 2.302 354 D HA 0.442 5.080 4.640 -0.003 0.000 0.248 354 D C -2.716 173.602 176.300 0.030 0.000 1.094 354 D CA -1.909 52.113 54.000 0.036 0.000 0.897 354 D CB 0.550 41.353 40.800 0.005 0.000 1.200 354 D HN 0.169 nan 8.370 nan 0.000 0.429 355 P HA 0.045 nan 4.420 nan 0.000 0.262 355 P C 0.118 177.370 177.300 -0.078 0.000 1.199 355 P CA 0.014 63.109 63.100 -0.009 0.000 0.763 355 P CB 0.302 31.996 31.700 -0.011 0.000 0.790 356 N N 0.677 119.319 118.700 -0.097 0.000 2.690 356 N HA -0.206 4.532 4.740 -0.003 0.000 0.249 356 N C 0.857 176.257 175.510 -0.184 0.000 1.125 356 N CA 1.623 54.525 53.050 -0.246 0.000 0.794 356 N CB -1.418 36.631 38.487 -0.730 0.000 1.152 356 N HN 0.579 nan 8.380 nan 0.000 0.571 357 S N -1.706 113.927 115.700 -0.111 0.000 2.562 357 S HA 0.133 4.601 4.470 -0.003 0.000 0.221 357 S C 0.724 175.236 174.600 -0.146 0.000 0.975 357 S CA 0.439 58.579 58.200 -0.099 0.000 0.918 357 S CB 0.315 63.458 63.200 -0.094 0.000 0.772 357 S HN 0.384 nan 8.310 nan 0.000 0.531 358 S N 0.440 116.005 115.700 -0.225 0.000 2.599 358 S HA 0.750 5.218 4.470 -0.003 0.000 0.294 358 S C -0.839 173.524 174.600 -0.394 0.000 1.094 358 S CA -1.040 56.899 58.200 -0.436 0.000 0.931 358 S CB 1.189 63.894 63.200 -0.825 0.000 1.093 358 S HN 0.293 nan 8.310 nan 0.000 0.488 359 I N 2.116 122.464 120.570 -0.369 0.000 2.390 359 I HA 0.361 4.529 4.170 -0.003 0.000 0.283 359 I C -1.136 174.833 176.117 -0.247 0.000 1.016 359 I CA -0.499 60.704 61.300 -0.162 0.000 1.151 359 I CB 0.616 38.628 38.000 0.021 0.000 1.293 359 I HN 0.531 nan 8.210 nan 0.000 0.458 360 F N 5.061 125.060 119.950 0.080 0.000 2.410 360 F HA 0.129 4.654 4.527 -0.003 0.000 0.334 360 F C 1.168 176.996 175.800 0.048 0.000 1.134 360 F CA -0.541 57.507 58.000 0.081 0.000 1.227 360 F CB 0.482 39.529 39.000 0.077 0.000 1.194 360 F HN 0.332 nan 8.300 nan 0.000 0.571 361 L N 0.976 122.334 121.223 0.225 0.000 2.456 361 L HA -0.060 4.278 4.340 -0.003 0.000 0.224 361 L C 1.455 178.434 176.870 0.182 0.000 1.148 361 L CA 1.160 56.087 54.840 0.145 0.000 0.825 361 L CB -1.637 40.489 42.059 0.112 0.000 0.937 361 L HN 0.701 nan 8.230 nan 0.000 0.450 362 T N -3.708 110.960 114.554 0.189 0.000 3.368 362 T HA 0.444 4.793 4.350 -0.003 0.000 0.321 362 T C -0.342 174.434 174.700 0.127 0.000 1.830 362 T CA -0.734 61.440 62.100 0.123 0.000 1.494 362 T CB 0.202 69.114 68.868 0.074 0.000 1.045 362 T HN -0.129 nan 8.240 nan 0.000 0.729 363 D N 2.150 122.627 120.400 0.128 0.000 2.780 363 D HA 0.440 5.079 4.640 -0.003 0.000 0.242 363 D C 0.211 176.561 176.300 0.084 0.000 1.135 363 D CA -0.223 53.850 54.000 0.123 0.000 0.859 363 D CB 2.121 43.016 40.800 0.158 0.000 1.530 363 D HN 0.524 nan 8.370 nan 0.000 0.493 364 T N -1.248 113.349 114.554 0.072 0.000 2.898 364 T HA 0.412 4.760 4.350 -0.003 0.000 0.301 364 T C 1.398 176.131 174.700 0.056 0.000 1.049 364 T CA -0.309 61.824 62.100 0.054 0.000 1.095 364 T CB 1.388 70.285 68.868 0.048 0.000 0.976 364 T HN 0.297 nan 8.240 nan 0.000 0.539 365 A N 1.391 124.237 122.820 0.044 0.000 2.024 365 A HA -0.087 4.231 4.320 -0.003 0.000 0.220 365 A C 2.331 179.943 177.584 0.046 0.000 1.164 365 A CA 1.672 53.734 52.037 0.042 0.000 0.643 365 A CB -0.772 18.248 19.000 0.033 0.000 0.806 365 A HN 0.925 nan 8.150 nan 0.000 0.451 366 K N -0.566 119.861 120.400 0.046 0.000 2.076 366 K HA -0.108 4.211 4.320 -0.003 0.000 0.204 366 K C 2.122 178.757 176.600 0.060 0.000 1.051 366 K CA 1.353 57.668 56.287 0.046 0.000 0.949 366 K CB -0.171 32.353 32.500 0.040 0.000 0.726 366 K HN 0.620 nan 8.250 nan 0.000 0.443 367 Q N 0.606 120.449 119.800 0.071 0.000 2.084 367 Q HA -0.112 4.226 4.340 -0.003 0.000 0.202 367 Q C 2.160 178.224 176.000 0.106 0.000 0.978 367 Q CA 1.697 57.556 55.803 0.094 0.000 0.844 367 Q CB -0.098 28.704 28.738 0.106 0.000 0.898 367 Q HN 0.335 nan 8.270 nan 0.000 0.426 368 I N 0.825 121.452 120.570 0.095 0.000 2.127 368 I HA -0.316 3.852 4.170 -0.003 0.000 0.241 368 I C 2.569 178.742 176.117 0.094 0.000 1.075 368 I CA 1.086 62.446 61.300 0.099 0.000 1.334 368 I CB -0.467 37.581 38.000 0.079 0.000 1.040 368 I HN 0.170 nan 8.210 nan 0.000 0.405 369 K N 1.013 121.457 120.400 0.073 0.000 2.063 369 K HA -0.195 4.123 4.320 -0.003 0.000 0.208 369 K C 2.002 178.634 176.600 0.053 0.000 1.048 369 K CA 2.359 58.680 56.287 0.057 0.000 0.928 369 K CB -0.421 32.105 32.500 0.044 0.000 0.713 369 K HN 0.307 nan 8.250 nan 0.000 0.442 370 T N 1.553 116.142 114.554 0.059 0.000 2.668 370 T HA -0.089 4.259 4.350 -0.003 0.000 0.262 370 T C 1.902 176.637 174.700 0.060 0.000 1.045 370 T CA 1.592 63.721 62.100 0.048 0.000 1.152 370 T CB -0.132 68.774 68.868 0.063 0.000 0.864 370 T HN 0.346 nan 8.240 nan 0.000 0.419 371 K N 0.605 121.085 120.400 0.133 0.000 2.089 371 K HA -0.121 4.197 4.320 -0.003 0.000 0.210 371 K C 2.317 179.006 176.600 0.148 0.000 1.048 371 K CA 1.297 57.716 56.287 0.221 0.000 0.926 371 K CB -0.617 32.012 32.500 0.216 0.000 0.714 371 K HN 0.154 nan 8.250 nan 0.000 0.448 372 V N 1.977 121.952 119.914 0.102 0.000 2.358 372 V HA -0.220 3.899 4.120 -0.003 0.000 0.246 372 V C 1.815 177.915 176.094 0.010 0.000 1.047 372 V CA 1.677 64.012 62.300 0.058 0.000 1.035 372 V CB -0.456 31.404 31.823 0.062 0.000 0.658 372 V HN 0.347 nan 8.190 nan 0.000 0.452 373 N N -0.087 118.613 118.700 -0.001 0.000 2.354 373 N HA -0.099 4.639 4.740 -0.003 0.000 0.179 373 N C 1.822 177.286 175.510 -0.077 0.000 1.021 373 N CA 1.062 54.094 53.050 -0.031 0.000 0.887 373 N CB -0.024 38.450 38.487 -0.022 0.000 0.974 373 N HN 0.478 nan 8.380 nan 0.000 0.437 374 K N -0.676 119.641 120.400 -0.138 0.000 2.354 374 K HA 0.073 4.391 4.320 -0.003 0.000 0.194 374 K C 0.760 177.044 176.600 -0.526 0.000 1.045 374 K CA 0.451 56.537 56.287 -0.335 0.000 1.026 374 K CB 0.399 32.633 32.500 -0.442 0.000 0.866 374 K HN 0.170 nan 8.250 nan 0.000 0.530 375 H N -1.361 117.733 119.070 0.039 0.000 3.400 375 H HA 0.264 4.818 4.556 -0.003 0.000 0.251 375 H C -0.103 175.255 175.328 0.049 0.000 1.040 375 H CA 0.154 56.232 56.048 0.049 0.000 1.175 375 H CB 0.471 30.264 29.762 0.053 0.000 1.487 375 H HN 0.060 nan 8.280 nan 0.000 0.505 376 A N 2.459 125.339 122.820 0.100 0.000 2.537 376 A HA 0.044 4.362 4.320 -0.003 0.000 0.260 376 A C -0.204 177.419 177.584 0.065 0.000 1.082 376 A CA -0.044 52.004 52.037 0.019 0.000 0.765 376 A CB -1.066 17.878 19.000 -0.094 0.000 1.019 376 A HN 0.240 nan 8.150 nan 0.000 0.507 377 F N 3.577 123.497 119.950 -0.049 0.000 2.563 377 F HA 0.343 4.868 4.527 -0.003 0.000 0.363 377 F C 0.855 176.642 175.800 -0.020 0.000 1.123 377 F CA 0.999 58.986 58.000 -0.022 0.000 1.307 377 F CB 0.729 39.718 39.000 -0.018 0.000 1.115 377 F HN 0.508 nan 8.300 nan 0.000 0.592 378 S N 2.830 118.058 115.700 -0.787 0.000 2.578 378 S HA 0.650 5.118 4.470 -0.003 0.000 0.301 378 S C 0.509 174.732 174.600 -0.629 0.000 1.091 378 S CA -0.135 57.758 58.200 -0.512 0.000 1.032 378 S CB 1.378 64.423 63.200 -0.260 0.000 1.064 378 S HN 0.951 nan 8.310 nan 0.000 0.508 379 G N 1.615 110.319 108.800 -0.160 0.000 3.324 379 G HA2 0.422 4.380 3.960 -0.003 0.000 0.251 379 G HA3 0.422 4.380 3.960 -0.003 0.000 0.251 379 G C 0.520 175.433 174.900 0.022 0.000 1.072 379 G CA 0.021 45.089 45.100 -0.054 0.000 0.787 379 G HN 0.928 nan 8.290 nan 0.000 0.537 380 G N 0.428 109.285 108.800 0.095 0.000 2.507 380 G HA2 0.474 4.432 3.960 -0.003 0.000 0.271 380 G HA3 0.474 4.432 3.960 -0.003 0.000 0.271 380 G C -0.013 174.959 174.900 0.121 0.000 1.189 380 G CA -0.652 44.554 45.100 0.176 0.000 0.859 380 G HN 0.079 nan 8.290 nan 0.000 0.542 381 R N 0.711 121.358 120.500 0.246 0.000 2.738 381 R HA 0.122 4.460 4.340 -0.003 0.000 0.268 381 R C 0.858 177.210 176.300 0.087 0.000 1.062 381 R CA -0.595 55.573 56.100 0.113 0.000 1.158 381 R CB 0.118 30.491 30.300 0.122 0.000 1.046 381 R HN 0.590 nan 8.270 nan 0.000 0.493 382 D N 0.152 120.578 120.400 0.042 0.000 2.106 382 D HA -0.123 4.515 4.640 -0.003 0.000 0.191 382 D C 0.433 176.746 176.300 0.022 0.000 0.997 382 D CA 2.063 56.075 54.000 0.021 0.000 0.834 382 D CB 0.014 40.823 40.800 0.016 0.000 0.956 382 D HN 0.691 nan 8.370 nan 0.000 0.448 383 T N -2.426 112.153 114.554 0.042 0.000 2.940 383 T HA 0.430 4.778 4.350 -0.003 0.000 0.288 383 T C 1.424 176.149 174.700 0.043 0.000 1.033 383 T CA -0.813 61.304 62.100 0.029 0.000 1.033 383 T CB 1.436 70.319 68.868 0.026 0.000 1.079 383 T HN -0.059 nan 8.240 nan 0.000 0.496 384 I N 0.261 120.836 120.570 0.009 0.000 2.315 384 I HA -0.188 3.980 4.170 -0.003 0.000 0.251 384 I C 2.795 178.930 176.117 0.030 0.000 1.125 384 I CA 1.243 62.546 61.300 0.005 0.000 1.392 384 I CB -0.414 37.575 38.000 -0.017 0.000 1.065 384 I HN 0.732 nan 8.210 nan 0.000 0.424 385 E N 1.436 121.647 120.200 0.020 0.000 2.000 385 E HA -0.243 4.105 4.350 -0.003 0.000 0.199 385 E C 2.056 178.657 176.600 0.001 0.000 1.011 385 E CA 1.785 58.187 56.400 0.003 0.000 0.836 385 E CB -0.246 29.459 29.700 0.008 0.000 0.778 385 E HN 0.550 nan 8.360 nan 0.000 0.462 386 E N -0.384 119.853 120.200 0.062 0.000 2.160 386 E HA -0.204 4.145 4.350 -0.003 0.000 0.195 386 E C 2.197 178.869 176.600 0.120 0.000 0.991 386 E CA 0.771 57.258 56.400 0.146 0.000 0.810 386 E CB -0.258 29.593 29.700 0.252 0.000 0.742 386 E HN 0.348 nan 8.360 nan 0.000 0.466 387 H N 0.894 119.964 119.070 0.001 0.000 2.389 387 H HA -0.005 4.549 4.556 -0.003 0.000 0.299 387 H C 1.908 177.173 175.328 -0.104 0.000 1.081 387 H CA 1.108 57.125 56.048 -0.051 0.000 1.345 387 H CB 0.380 30.093 29.762 -0.081 0.000 1.393 387 H HN -0.010 nan 8.280 nan 0.000 0.520 388 R N 0.494 120.992 120.500 -0.004 0.000 2.092 388 R HA -0.093 4.245 4.340 -0.003 0.000 0.231 388 R C 2.304 178.482 176.300 -0.202 0.000 1.119 388 R CA 0.894 56.950 56.100 -0.073 0.000 0.970 388 R CB -0.569 29.696 30.300 -0.059 0.000 0.864 388 R HN 0.532 nan 8.270 nan 0.000 0.440 389 Q N -0.819 118.771 119.800 -0.350 0.000 2.354 389 Q HA 0.002 4.340 4.340 -0.003 0.000 0.203 389 Q C 0.292 175.851 176.000 -0.735 0.000 0.933 389 Q CA 0.818 56.251 55.803 -0.617 0.000 0.901 389 Q CB 0.381 28.561 28.738 -0.931 0.000 1.007 389 Q HN 0.192 nan 8.270 nan 0.000 0.495 390 F N -0.940 118.911 119.950 -0.165 0.000 2.746 390 F HA 0.386 4.911 4.527 -0.003 0.000 0.320 390 F C 0.951 176.560 175.800 -0.319 0.000 1.097 390 F CA 0.244 58.124 58.000 -0.199 0.000 1.195 390 F CB 0.518 39.418 39.000 -0.166 0.000 1.056 390 F HN 0.070 nan 8.300 nan 0.000 0.562 391 G N 0.762 109.358 108.800 -0.339 0.000 2.939 391 G HA2 0.058 4.016 3.960 -0.003 0.000 0.278 391 G HA3 0.058 4.016 3.960 -0.003 0.000 0.278 391 G C 0.386 174.782 174.900 -0.839 0.000 1.487 391 G CA -0.520 44.208 45.100 -0.619 0.000 0.935 391 G HN 0.670 nan 8.290 nan 0.000 0.553 392 G N -0.402 107.789 108.800 -1.016 0.000 2.502 392 G HA2 0.533 4.492 3.960 -0.003 0.000 0.305 392 G HA3 0.533 4.492 3.960 -0.003 0.000 0.305 392 G C -0.086 174.603 174.900 -0.352 0.000 1.190 392 G CA 0.108 44.728 45.100 -0.799 0.000 0.933 392 G HN 0.881 nan 8.290 nan 0.000 0.503 393 N N -0.231 118.412 118.700 -0.095 0.000 2.424 393 N HA 0.131 4.869 4.740 -0.003 0.000 0.271 393 N C 0.789 176.340 175.510 0.069 0.000 0.985 393 N CA -0.629 52.408 53.050 -0.022 0.000 0.921 393 N CB 1.546 40.021 38.487 -0.021 0.000 1.149 393 N HN 0.237 nan 8.380 nan 0.000 0.492 394 C N 1.230 120.513 119.300 -0.029 0.000 2.485 394 C HA 0.073 4.531 4.460 -0.003 0.000 0.277 394 C C 1.561 176.577 174.990 0.043 0.000 1.376 394 C CA -0.025 58.923 59.018 -0.117 0.000 1.759 394 C CB -0.365 27.089 27.740 -0.477 0.000 1.970 394 C HN 0.686 nan 8.230 nan 0.000 0.509 395 D N 0.322 120.745 120.400 0.038 0.000 2.384 395 D HA -0.072 4.566 4.640 -0.003 0.000 0.222 395 D C 1.601 177.956 176.300 0.092 0.000 0.976 395 D CA 0.931 54.969 54.000 0.063 0.000 0.915 395 D CB 0.085 40.904 40.800 0.032 0.000 0.896 395 D HN 0.444 nan 8.370 nan 0.000 0.523 396 V N -0.153 119.832 119.914 0.119 0.000 3.392 396 V HA 0.031 4.149 4.120 -0.003 0.000 0.285 396 V C -0.640 175.584 176.094 0.216 0.000 1.582 396 V CA -0.237 62.170 62.300 0.178 0.000 1.034 396 V CB 0.728 32.690 31.823 0.231 0.000 0.846 396 V HN -0.206 nan 8.190 nan 0.000 0.431 397 D N 0.084 120.574 120.400 0.150 0.000 2.359 397 D HA 0.169 4.807 4.640 -0.003 0.000 0.250 397 D C 1.328 177.668 176.300 0.066 0.000 1.264 397 D CA 0.392 54.448 54.000 0.093 0.000 0.911 397 D CB 1.467 42.297 40.800 0.050 0.000 1.056 397 D HN 0.071 nan 8.370 nan 0.000 0.499 398 V N 2.934 122.864 119.914 0.027 0.000 2.278 398 V HA -0.318 3.800 4.120 -0.003 0.000 0.251 398 V C 2.287 178.147 176.094 -0.390 0.000 1.062 398 V CA 1.964 64.168 62.300 -0.160 0.000 1.038 398 V CB -0.465 31.234 31.823 -0.207 0.000 0.646 398 V HN 0.578 nan 8.190 nan 0.000 0.447 399 S N -1.351 114.168 115.700 -0.302 0.000 2.368 399 S HA -0.085 4.383 4.470 -0.003 0.000 0.225 399 S C 0.792 175.339 174.600 -0.088 0.000 1.030 399 S CA 0.980 59.025 58.200 -0.258 0.000 0.999 399 S CB -0.317 62.780 63.200 -0.171 0.000 0.844 399 S HN 0.493 nan 8.310 nan 0.000 0.459 403 L N 0.200 121.514 121.223 0.151 0.000 2.093 403 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 403 L C 1.922 178.739 176.870 -0.088 0.000 1.085 403 L CA 2.076 56.934 54.840 0.030 0.000 0.755 403 L CB -0.514 41.464 42.059 -0.135 0.000 0.904 403 L HN 0.197 nan 8.230 nan 0.000 0.435 404 T N -0.522 113.863 114.554 -0.282 0.000 2.849 404 T HA -0.169 4.179 4.350 -0.003 0.000 0.270 404 T C 1.485 176.044 174.700 -0.236 0.000 1.066 404 T CA 1.414 63.304 62.100 -0.350 0.000 1.130 404 T CB -0.249 68.318 68.868 -0.503 0.000 0.864 404 T HN 0.133 nan 8.240 nan 0.000 0.481 405 F N -0.235 119.635 119.950 -0.132 0.000 2.179 405 F HA 0.236 4.761 4.527 -0.003 0.000 0.292 405 F C 1.536 177.313 175.800 -0.039 0.000 1.089 405 F CA 0.550 58.425 58.000 -0.208 0.000 1.295 405 F CB -0.153 38.473 39.000 -0.623 0.000 1.041 405 F HN 0.126 nan 8.300 nan 0.000 0.487 406 F N -1.209 119.024 119.950 0.470 0.000 2.717 406 F HA 0.263 4.788 4.527 -0.003 0.000 0.297 406 F C 0.470 176.335 175.800 0.108 0.000 1.113 406 F CA -0.521 57.668 58.000 0.314 0.000 1.319 406 F CB -0.438 38.718 39.000 0.260 0.000 1.097 406 F HN -0.296 nan 8.300 nan 0.000 0.595 407 L N 1.899 123.230 121.223 0.180 0.000 2.342 407 L HA 0.205 4.543 4.340 -0.003 0.000 0.285 407 L C 1.407 178.202 176.870 -0.124 0.000 1.095 407 L CA -0.046 54.814 54.840 0.033 0.000 0.843 407 L CB 0.054 42.119 42.059 0.010 0.000 1.201 407 L HN 0.047 nan 8.230 nan 0.000 0.445 408 E N 2.161 122.241 120.200 -0.199 0.000 2.012 408 E HA -0.194 4.154 4.350 -0.003 0.000 0.197 408 E C 0.269 176.729 176.600 -0.234 0.000 1.007 408 E CA 0.951 57.129 56.400 -0.370 0.000 0.816 408 E CB -0.317 29.220 29.700 -0.272 0.000 0.762 408 E HN 0.712 nan 8.360 nan 0.000 0.451 409 D N 1.724 122.047 120.400 -0.127 0.000 2.479 409 D HA -0.091 4.547 4.640 -0.003 0.000 0.257 409 D C -0.122 176.143 176.300 -0.058 0.000 1.230 409 D CA 0.155 54.108 54.000 -0.077 0.000 0.912 409 D CB 0.561 41.336 40.800 -0.043 0.000 1.130 409 D HN -0.075 nan 8.370 nan 0.000 0.515 410 D N 2.657 123.027 120.400 -0.049 0.000 2.263 410 D HA -0.126 4.512 4.640 -0.003 0.000 0.208 410 D C 1.215 177.516 176.300 0.000 0.000 0.971 410 D CA 0.818 54.803 54.000 -0.024 0.000 0.867 410 D CB 0.303 41.094 40.800 -0.014 0.000 0.929 410 D HN 0.500 nan 8.370 nan 0.000 0.492 411 D N 0.495 120.895 120.400 0.000 0.000 2.123 411 D HA -0.074 4.565 4.640 -0.003 0.000 0.200 411 D C 1.796 178.111 176.300 0.025 0.000 0.976 411 D CA 0.715 54.723 54.000 0.014 0.000 0.831 411 D CB 0.003 40.809 40.800 0.009 0.000 0.974 411 D HN 0.260 nan 8.370 nan 0.000 0.469 412 K N 0.563 120.973 120.400 0.017 0.000 2.057 412 K HA -0.106 4.212 4.320 -0.003 0.000 0.207 412 K C 2.202 178.832 176.600 0.050 0.000 1.049 412 K CA 0.409 56.713 56.287 0.029 0.000 0.931 412 K CB -0.185 32.325 32.500 0.017 0.000 0.714 412 K HN 0.004 nan 8.250 nan 0.000 0.440 413 L N 1.963 123.207 121.223 0.034 0.000 2.079 413 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 413 L C 2.292 179.247 176.870 0.141 0.000 1.081 413 L CA 1.845 56.715 54.840 0.050 0.000 0.752 413 L CB -0.370 41.676 42.059 -0.022 0.000 0.896 413 L HN 0.114 nan 8.230 nan 0.000 0.433 414 E N -0.828 119.433 120.200 0.102 0.000 2.046 414 E HA -0.254 4.094 4.350 -0.003 0.000 0.190 414 E C 2.180 178.845 176.600 0.108 0.000 0.982 414 E CA 1.297 57.764 56.400 0.112 0.000 0.800 414 E CB -0.303 29.438 29.700 0.069 0.000 0.756 414 E HN 0.513 nan 8.360 nan 0.000 0.449 415 Q N 0.571 120.423 119.800 0.086 0.000 2.045 415 Q HA -0.127 4.211 4.340 -0.003 0.000 0.206 415 Q C 2.182 178.245 176.000 0.105 0.000 0.991 415 Q CA 2.229 58.078 55.803 0.077 0.000 0.851 415 Q CB -0.531 28.244 28.738 0.061 0.000 0.911 415 Q HN 0.501 nan 8.270 nan 0.000 0.418 416 I N -0.161 120.492 120.570 0.139 0.000 2.163 416 I HA -0.317 3.851 4.170 -0.003 0.000 0.243 416 I C 2.655 178.895 176.117 0.204 0.000 1.085 416 I CA 1.590 62.999 61.300 0.182 0.000 1.347 416 I CB -0.466 37.662 38.000 0.214 0.000 1.044 416 I HN 0.266 nan 8.210 nan 0.000 0.408 417 R N 1.232 121.885 120.500 0.254 0.000 2.091 417 R HA -0.252 4.086 4.340 -0.003 0.000 0.238 417 R C 2.306 178.611 176.300 0.009 0.000 1.136 417 R CA 1.848 57.969 56.100 0.035 0.000 0.959 417 R CB -0.086 30.308 30.300 0.157 0.000 0.856 417 R HN 0.090 nan 8.270 nan 0.000 0.437 418 K N 0.960 121.394 120.400 0.056 0.000 1.973 418 K HA -0.135 4.183 4.320 -0.003 0.000 0.212 418 K C 1.662 178.283 176.600 0.034 0.000 1.047 418 K CA 2.243 58.550 56.287 0.032 0.000 0.937 418 K CB -0.445 32.077 32.500 0.037 0.000 0.721 418 K HN 0.166 nan 8.250 nan 0.000 0.440 419 D N -0.818 119.622 120.400 0.066 0.000 2.123 419 D HA -0.198 4.440 4.640 -0.003 0.000 0.196 419 D C 1.912 178.272 176.300 0.099 0.000 0.992 419 D CA 1.210 55.254 54.000 0.073 0.000 0.833 419 D CB -0.423 40.431 40.800 0.090 0.000 0.954 419 D HN 0.255 nan 8.370 nan 0.000 0.455 420 Y N 1.634 121.934 120.300 -0.001 0.000 2.181 420 Y HA -0.207 4.341 4.550 -0.003 0.000 0.288 420 Y C 2.430 178.300 175.900 -0.050 0.000 1.146 420 Y CA 1.589 59.695 58.100 0.010 0.000 1.164 420 Y CB -0.406 38.029 38.460 -0.041 0.000 0.982 420 Y HN -0.111 nan 8.280 nan 0.000 0.515 421 T N -0.760 113.759 114.554 -0.057 0.000 2.777 421 T HA -0.170 4.179 4.350 -0.003 0.000 0.266 421 T C 2.106 176.705 174.700 -0.169 0.000 1.040 421 T CA 1.725 63.732 62.100 -0.154 0.000 1.141 421 T CB -0.541 68.269 68.868 -0.097 0.000 0.868 421 T HN 0.560 nan 8.240 nan 0.000 0.444 422 S N 0.298 115.937 115.700 -0.101 0.000 2.447 422 S HA 0.190 4.658 4.470 -0.003 0.000 0.233 422 S C 1.993 176.521 174.600 -0.120 0.000 1.006 422 S CA 1.171 59.317 58.200 -0.089 0.000 0.957 422 S CB -0.401 62.772 63.200 -0.044 0.000 0.773 422 S HN 0.743 nan 8.310 nan 0.000 0.507 423 G N 0.836 109.550 108.800 -0.144 0.000 2.234 423 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.235 423 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.235 423 G C 0.496 175.411 174.900 0.026 0.000 0.997 423 G CA 0.046 45.077 45.100 -0.115 0.000 0.623 423 G HN 1.290 nan 8.290 nan 0.000 0.514 427 T N 0.480 114.973 114.554 -0.102 0.000 2.653 427 T HA -0.176 4.173 4.350 -0.003 0.000 0.268 427 T C 1.546 176.259 174.700 0.023 0.000 1.035 427 T CA 2.369 64.544 62.100 0.124 0.000 1.154 427 T CB -0.192 68.696 68.868 0.034 0.000 0.862 427 T HN 0.890 nan 8.240 nan 0.000 0.441 428 G N 0.918 109.703 108.800 -0.025 0.000 2.432 428 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.219 428 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.219 428 G C 1.420 176.318 174.900 -0.003 0.000 1.135 428 G CA 0.669 45.757 45.100 -0.020 0.000 0.767 428 G HN 0.546 nan 8.290 nan 0.000 0.550 429 E N -0.414 119.791 120.200 0.009 0.000 2.153 429 E HA -0.076 4.272 4.350 -0.003 0.000 0.194 429 E C 2.301 178.919 176.600 0.029 0.000 0.988 429 E CA 0.568 56.982 56.400 0.024 0.000 0.811 429 E CB -0.091 29.632 29.700 0.038 0.000 0.746 429 E HN 0.377 nan 8.360 nan 0.000 0.466 430 L N 1.508 122.747 121.223 0.027 0.000 2.023 430 L HA -0.114 4.224 4.340 -0.003 0.000 0.205 430 L C 1.831 178.689 176.870 -0.021 0.000 1.073 430 L CA 1.760 56.590 54.840 -0.016 0.000 0.745 430 L CB -0.196 41.779 42.059 -0.141 0.000 0.900 430 L HN -0.168 nan 8.230 nan 0.000 0.435 431 K N 0.264 120.648 120.400 -0.027 0.000 2.160 431 K HA -0.266 4.053 4.320 -0.003 0.000 0.206 431 K C 2.102 178.707 176.600 0.008 0.000 1.047 431 K CA 1.684 57.960 56.287 -0.019 0.000 0.930 431 K CB -0.378 32.109 32.500 -0.022 0.000 0.720 431 K HN 0.475 nan 8.250 nan 0.000 0.450 432 K N 0.827 121.233 120.400 0.011 0.000 2.062 432 K HA -0.040 4.278 4.320 -0.003 0.000 0.205 432 K C 2.115 178.733 176.600 0.031 0.000 1.051 432 K CA 1.064 57.364 56.287 0.021 0.000 0.941 432 K CB -0.051 32.459 32.500 0.017 0.000 0.719 432 K HN 0.030 nan 8.250 nan 0.000 0.440 433 A N 1.706 124.545 122.820 0.032 0.000 1.933 433 A HA -0.150 4.168 4.320 -0.003 0.000 0.218 433 A C 2.049 179.665 177.584 0.055 0.000 1.175 433 A CA 1.292 53.353 52.037 0.041 0.000 0.628 433 A CB -0.555 18.471 19.000 0.042 0.000 0.814 433 A HN 0.400 nan 8.150 nan 0.000 0.444 434 L N 0.283 121.541 121.223 0.058 0.000 1.988 434 L HA -0.088 4.250 4.340 -0.003 0.000 0.207 434 L C 2.228 179.161 176.870 0.104 0.000 1.071 434 L CA 1.902 56.801 54.840 0.097 0.000 0.744 434 L CB -0.638 41.475 42.059 0.091 0.000 0.893 434 L HN 0.440 nan 8.230 nan 0.000 0.433 435 I N -0.321 120.296 120.570 0.080 0.000 2.315 435 I HA -0.314 3.854 4.170 -0.003 0.000 0.251 435 I C 2.189 178.341 176.117 0.058 0.000 1.125 435 I CA 1.432 62.775 61.300 0.072 0.000 1.392 435 I CB -0.551 37.481 38.000 0.055 0.000 1.065 435 I HN 0.433 nan 8.210 nan 0.000 0.424 436 E N 0.324 120.555 120.200 0.052 0.000 2.347 436 E HA -0.132 4.216 4.350 -0.003 0.000 0.196 436 E C 2.109 178.735 176.600 0.043 0.000 1.008 436 E CA 1.352 57.777 56.400 0.041 0.000 0.852 436 E CB 0.127 29.849 29.700 0.036 0.000 0.783 436 E HN 0.597 nan 8.360 nan 0.000 0.505 437 V N -2.505 117.445 119.914 0.060 0.000 3.263 437 V HA 0.056 4.175 4.120 -0.003 0.000 0.248 437 V C 1.922 178.039 176.094 0.038 0.000 1.145 437 V CA 0.261 62.599 62.300 0.062 0.000 1.107 437 V CB -0.265 31.621 31.823 0.104 0.000 0.797 437 V HN 0.111 nan 8.190 nan 0.000 0.467 438 L N 0.053 121.307 121.223 0.052 0.000 2.007 438 L HA -0.098 4.240 4.340 -0.003 0.000 0.205 438 L C 3.026 179.884 176.870 -0.021 0.000 1.073 438 L CA 2.063 56.903 54.840 -0.001 0.000 0.744 438 L CB -0.615 41.488 42.059 0.072 0.000 0.898 438 L HN 0.310 nan 8.230 nan 0.000 0.435 439 Q N 0.047 119.857 119.800 0.015 0.000 2.096 439 Q HA -0.224 4.114 4.340 -0.003 0.000 0.208 439 Q C -0.614 175.388 176.000 0.004 0.000 0.993 439 Q CA 2.136 57.949 55.803 0.015 0.000 0.862 439 Q CB -1.205 27.549 28.738 0.027 0.000 0.915 439 Q HN 0.477 nan 8.270 nan 0.000 0.416 440 P HA -0.140 nan 4.420 nan 0.000 0.219 440 P C 1.277 178.570 177.300 -0.012 0.000 1.150 440 P CA 1.135 64.235 63.100 -0.001 0.000 0.814 440 P CB 0.014 31.716 31.700 0.004 0.000 0.787 441 L N -0.483 120.716 121.223 -0.041 0.000 1.988 441 L HA -0.101 4.237 4.340 -0.003 0.000 0.207 441 L C 2.846 179.684 176.870 -0.053 0.000 1.071 441 L CA 1.364 56.161 54.840 -0.072 0.000 0.744 441 L CB -0.826 41.125 42.059 -0.179 0.000 0.893 441 L HN -0.191 nan 8.230 nan 0.000 0.433 442 I N -0.170 120.356 120.570 -0.074 0.000 2.335 442 I HA -0.315 3.853 4.170 -0.003 0.000 0.251 442 I C 2.714 178.858 176.117 0.045 0.000 1.129 442 I CA 1.094 62.383 61.300 -0.018 0.000 1.402 442 I CB -0.515 37.470 38.000 -0.024 0.000 1.069 442 I HN 0.267 nan 8.210 nan 0.000 0.424 443 A N 0.695 123.528 122.820 0.022 0.000 1.873 443 A HA -0.203 4.115 4.320 -0.003 0.000 0.215 443 A C 2.210 179.807 177.584 0.022 0.000 1.186 443 A CA 1.505 53.556 52.037 0.023 0.000 0.616 443 A CB -0.522 18.487 19.000 0.014 0.000 0.823 443 A HN 0.419 nan 8.150 nan 0.000 0.442 444 E N -1.382 118.831 120.200 0.022 0.000 2.077 444 E HA -0.253 4.095 4.350 -0.003 0.000 0.193 444 E C 1.949 178.563 176.600 0.024 0.000 0.989 444 E CA 1.414 57.825 56.400 0.017 0.000 0.800 444 E CB -0.302 29.410 29.700 0.019 0.000 0.746 444 E HN 0.851 nan 8.360 nan 0.000 0.452 445 H N 1.324 120.372 119.070 -0.037 0.000 2.290 445 H HA -0.121 4.433 4.556 -0.003 0.000 0.298 445 H C 2.050 177.360 175.328 -0.030 0.000 1.087 445 H CA 2.136 58.161 56.048 -0.038 0.000 1.291 445 H CB 0.037 29.770 29.762 -0.048 0.000 1.369 445 H HN 0.112 nan 8.280 nan 0.000 0.492 446 Q N -0.195 119.563 119.800 -0.071 0.000 2.096 446 Q HA -0.182 4.157 4.340 -0.003 0.000 0.204 446 Q C 2.591 178.521 176.000 -0.116 0.000 0.982 446 Q CA 1.304 57.044 55.803 -0.106 0.000 0.850 446 Q CB -0.284 28.447 28.738 -0.010 0.000 0.901 446 Q HN 0.616 nan 8.270 nan 0.000 0.422 447 A N 1.550 124.327 122.820 -0.071 0.000 1.908 447 A HA -0.211 4.107 4.320 -0.003 0.000 0.218 447 A C 2.061 179.599 177.584 -0.077 0.000 1.181 447 A CA 1.489 53.492 52.037 -0.056 0.000 0.627 447 A CB -0.403 18.580 19.000 -0.029 0.000 0.818 447 A HN 0.228 nan 8.150 nan 0.000 0.445 448 R N -1.351 119.085 120.500 -0.107 0.000 2.119 448 R HA 0.007 4.346 4.340 -0.003 0.000 0.222 448 R C 2.466 178.677 176.300 -0.149 0.000 1.088 448 R CA 1.003 57.040 56.100 -0.104 0.000 0.984 448 R CB -0.242 30.005 30.300 -0.088 0.000 0.884 448 R HN 0.558 nan 8.270 nan 0.000 0.447 449 R N 1.589 121.936 120.500 -0.255 0.000 2.081 449 R HA -0.144 4.194 4.340 -0.003 0.000 0.235 449 R C 2.001 178.220 176.300 -0.135 0.000 1.131 449 R CA 1.584 57.534 56.100 -0.251 0.000 0.960 449 R CB -0.022 30.067 30.300 -0.352 0.000 0.856 449 R HN -0.021 nan 8.270 nan 0.000 0.436 450 K N 0.490 120.825 120.400 -0.109 0.000 2.280 450 K HA -0.139 4.179 4.320 -0.003 0.000 0.202 450 K C 1.032 177.605 176.600 -0.045 0.000 1.047 450 K CA 1.576 57.824 56.287 -0.064 0.000 0.942 450 K CB 0.171 32.641 32.500 -0.050 0.000 0.739 450 K HN 0.345 nan 8.250 nan 0.000 0.457 451 E N -0.032 120.140 120.200 -0.046 0.000 2.489 451 E HA 0.001 4.349 4.350 -0.003 0.000 0.193 451 E C -0.507 176.088 176.600 -0.009 0.000 1.057 451 E CA -0.098 56.289 56.400 -0.022 0.000 0.866 451 E CB 0.681 30.371 29.700 -0.016 0.000 0.916 451 E HN -0.022 nan 8.360 nan 0.000 0.500 452 V N 3.402 123.302 119.914 -0.023 0.000 2.370 452 V HA 0.005 4.123 4.120 -0.003 0.000 0.257 452 V C 0.740 176.838 176.094 0.006 0.000 1.064 452 V CA -0.050 62.248 62.300 -0.004 0.000 0.975 452 V CB 0.048 31.848 31.823 -0.039 0.000 1.067 452 V HN 0.225 nan 8.190 nan 0.000 0.485 453 T N 0.429 115.000 114.554 0.029 0.000 2.849 453 T HA 0.194 4.542 4.350 -0.003 0.000 0.284 453 T C 0.833 175.555 174.700 0.037 0.000 1.004 453 T CA -0.623 61.493 62.100 0.026 0.000 1.021 453 T CB 1.174 70.059 68.868 0.028 0.000 1.013 453 T HN 0.489 nan 8.240 nan 0.000 0.527 454 D N 0.662 121.079 120.400 0.028 0.000 2.144 454 D HA -0.039 4.599 4.640 -0.003 0.000 0.199 454 D C 1.965 178.296 176.300 0.052 0.000 0.984 454 D CA 1.174 55.194 54.000 0.034 0.000 0.834 454 D CB -0.209 40.606 40.800 0.025 0.000 0.955 454 D HN 0.710 nan 8.370 nan 0.000 0.465 455 E N 0.422 120.649 120.200 0.046 0.000 2.058 455 E HA -0.132 4.216 4.350 -0.003 0.000 0.194 455 E C 2.244 178.886 176.600 0.070 0.000 0.997 455 E CA 0.539 56.968 56.400 0.048 0.000 0.801 455 E CB -0.280 29.439 29.700 0.032 0.000 0.746 455 E HN 0.341 nan 8.360 nan 0.000 0.450 456 I N -0.069 120.555 120.570 0.091 0.000 2.099 456 I HA -0.299 3.870 4.170 -0.003 0.000 0.239 456 I C 2.192 178.467 176.117 0.263 0.000 1.066 456 I CA 0.934 62.330 61.300 0.160 0.000 1.324 456 I CB -0.448 37.669 38.000 0.195 0.000 1.037 456 I HN 0.002 nan 8.210 nan 0.000 0.401 457 V N 1.071 121.105 119.914 0.199 0.000 2.250 457 V HA -0.402 3.716 4.120 -0.003 0.000 0.250 457 V C 2.554 178.766 176.094 0.195 0.000 1.060 457 V CA 2.403 64.811 62.300 0.180 0.000 1.030 457 V CB -0.752 31.108 31.823 0.062 0.000 0.643 457 V HN 0.444 nan 8.190 nan 0.000 0.445 458 K N -0.505 119.977 120.400 0.137 0.000 2.160 458 K HA -0.278 4.040 4.320 -0.003 0.000 0.206 458 K C 2.203 178.888 176.600 0.142 0.000 1.047 458 K CA 2.090 58.457 56.287 0.132 0.000 0.930 458 K CB -0.145 32.412 32.500 0.096 0.000 0.720 458 K HN 0.615 nan 8.250 nan 0.000 0.450 459 E N -0.258 120.014 120.200 0.121 0.000 2.015 459 E HA -0.108 4.240 4.350 -0.003 0.000 0.191 459 E C 0.370 177.018 176.600 0.080 0.000 0.991 459 E CA 0.508 56.936 56.400 0.048 0.000 0.802 459 E CB -0.066 29.605 29.700 -0.049 0.000 0.759 459 E HN 0.112 nan 8.360 nan 0.000 0.447 463 P HA 0.118 nan 4.420 nan 0.000 0.258 463 P C -0.339 176.730 177.300 -0.385 0.000 1.172 463 P CA 0.245 62.966 63.100 -0.632 0.000 0.762 463 P CB 0.295 31.935 31.700 -0.099 0.000 0.764 464 R N 1.133 121.344 120.500 -0.482 0.000 2.712 464 R HA 0.400 4.738 4.340 -0.003 0.000 0.272 464 R C -1.010 175.104 176.300 -0.311 0.000 1.032 464 R CA -1.308 54.619 56.100 -0.290 0.000 0.874 464 R CB 0.937 31.107 30.300 -0.216 0.000 1.256 464 R HN 0.168 nan 8.270 nan 0.000 0.468 465 K N 1.966 122.230 120.400 -0.228 0.000 2.451 465 K HA 0.173 4.491 4.320 -0.003 0.000 0.280 465 K C -0.757 175.703 176.600 -0.233 0.000 1.020 465 K CA -0.130 56.018 56.287 -0.232 0.000 1.008 465 K CB 0.488 32.890 32.500 -0.162 0.000 0.917 465 K HN 0.466 nan 8.250 nan 0.000 0.478 466 L N 2.789 123.845 121.223 -0.278 0.000 2.334 466 L HA 0.309 4.647 4.340 -0.003 0.000 0.275 466 L C 0.684 177.456 176.870 -0.165 0.000 1.036 466 L CA -0.630 54.078 54.840 -0.220 0.000 0.807 466 L CB 1.641 43.549 42.059 -0.253 0.000 1.231 466 L HN 0.817 nan 8.230 nan 0.000 0.438 467 S N 1.944 117.576 115.700 -0.113 0.000 2.516 467 S HA 0.522 4.990 4.470 -0.003 0.000 0.282 467 S C 0.228 174.792 174.600 -0.060 0.000 1.286 467 S CA 0.526 58.679 58.200 -0.078 0.000 1.066 467 S CB -0.412 62.752 63.200 -0.060 0.000 0.884 467 S HN 1.107 nan 8.310 nan 0.000 0.491 468 F N 0.000 119.923 119.950 -0.046 0.000 2.286 468 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 468 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 468 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 468 F HN 0.000 nan 8.300 nan 0.000 0.574