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 3gew_1_D DATA FIRST_RESID 12 DATA SEQUENCE QKWEWKVGTG LNGFGSVLND LTNGGTKLTI TVTGNKPILL GRTKEAFATP DATA SEQUENCE XXXXXXGIPH IAFTDYEGAS VELRNPDGET EKGLAYFVLP MKNAEGTKVG DATA SEQUENCE SVKVNASYAG ALGRGGVTSA DGELMSLFAX XXXXXFYGGL PTNVKNSELK DATA SEQUENCE GGSAAAARTE LFGSLSKNDI LGQIQRVNAN ITSLVNVXXX XXXXXXXXXX DATA SEQUENCE SVVSVAYALG IANGQTIEAT FNQAVTTSTQ WSAPLNVAIT YY 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.998 176.000 -0.004 0.000 1.003 12 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 12 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 13 K N -0.238 120.162 120.400 0.000 0.000 2.244 13 K HA 0.233 4.553 4.320 0.000 0.000 0.200 13 K C -0.148 176.330 176.600 -0.202 0.000 1.052 13 K CA 0.680 56.898 56.287 -0.115 0.000 0.980 13 K CB 0.638 33.043 32.500 -0.158 0.000 0.838 13 K HN 0.676 nan 8.250 nan 0.000 0.481 14 W N 1.252 122.628 121.300 0.126 0.000 2.719 14 W HA 0.368 5.028 4.660 0.000 0.000 0.352 14 W C -0.570 176.041 176.519 0.153 0.000 1.085 14 W CA -0.720 56.748 57.345 0.206 0.000 1.187 14 W CB 1.257 31.026 29.460 0.515 0.000 1.417 14 W HN -0.138 nan 8.180 nan 0.000 0.557 15 E N 1.407 121.789 120.200 0.303 0.000 2.241 15 E HA 0.364 4.715 4.350 0.000 0.000 0.263 15 E C -1.944 174.664 176.600 0.013 0.000 0.882 15 E CA -0.619 55.895 56.400 0.190 0.000 0.769 15 E CB 1.150 30.902 29.700 0.088 0.000 1.185 15 E HN 0.465 nan 8.360 nan 0.000 0.415 16 W N 4.013 125.431 121.300 0.196 0.000 2.785 16 W HA 0.433 5.093 4.660 0.000 0.000 0.333 16 W C -0.574 176.003 176.519 0.097 0.000 1.062 16 W CA -0.497 56.929 57.345 0.135 0.000 1.233 16 W CB 1.751 31.258 29.460 0.079 0.000 1.413 16 W HN 0.430 nan 8.180 nan 0.000 0.489 17 K N 0.102 120.679 120.400 0.294 0.000 2.555 17 K HA 0.825 5.145 4.320 0.000 0.000 0.279 17 K C -1.061 175.651 176.600 0.187 0.000 0.986 17 K CA -1.145 55.264 56.287 0.204 0.000 0.880 17 K CB 1.552 34.137 32.500 0.142 0.000 1.474 17 K HN 0.263 nan 8.250 nan 0.000 0.433 18 V N -1.523 118.477 119.914 0.143 0.000 2.834 18 V HA 0.813 4.933 4.120 0.000 0.000 0.313 18 V C 0.442 176.600 176.094 0.107 0.000 1.060 18 V CA -0.413 61.965 62.300 0.130 0.000 0.989 18 V CB 1.262 33.152 31.823 0.111 0.000 1.041 18 V HN 0.900 nan 8.190 nan 0.000 0.459 19 G N 0.752 109.615 108.800 0.104 0.000 2.503 19 G HA2 0.478 4.438 3.960 0.000 0.000 0.257 19 G HA3 0.478 4.438 3.960 0.000 0.000 0.257 19 G C 0.526 175.470 174.900 0.073 0.000 1.214 19 G CA 0.262 45.416 45.100 0.091 0.000 0.839 19 G HN 1.536 nan 8.290 nan 0.000 0.559 20 T N -1.791 112.794 114.554 0.052 0.000 3.288 20 T HA 0.326 4.676 4.350 0.000 0.000 0.293 20 T C 1.270 175.968 174.700 -0.005 0.000 1.008 20 T CA 0.441 62.556 62.100 0.026 0.000 0.929 20 T CB 0.767 69.647 68.868 0.019 0.000 1.152 20 T HN 0.668 nan 8.240 nan 0.000 0.517 21 G N 1.047 109.850 108.800 0.004 0.000 3.393 21 G HA2 0.384 4.344 3.960 0.000 0.000 0.255 21 G HA3 0.384 4.344 3.960 0.000 0.000 0.255 21 G C 0.383 175.224 174.900 -0.097 0.000 1.097 21 G CA -0.362 44.712 45.100 -0.045 0.000 0.780 21 G HN 0.451 nan 8.290 nan 0.000 0.540 22 L N 3.029 124.233 121.223 -0.031 0.000 2.955 22 L HA 0.314 4.654 4.340 0.000 0.000 0.238 22 L C 0.447 177.215 176.870 -0.169 0.000 1.359 22 L CA -0.407 54.452 54.840 0.032 0.000 1.214 22 L CB -1.367 40.817 42.059 0.207 0.000 1.600 22 L HN 0.431 nan 8.230 nan 0.000 0.442 23 N N -2.271 116.064 118.700 -0.608 0.000 3.364 23 N HA 0.323 5.063 4.740 0.000 0.000 0.294 23 N C 0.372 175.418 175.510 -0.775 0.000 1.562 23 N CA -0.282 52.375 53.050 -0.656 0.000 0.862 23 N CB 0.786 39.113 38.487 -0.266 0.000 1.691 23 N HN -0.054 nan 8.380 nan 0.000 0.572 24 G N -0.300 108.256 108.800 -0.406 0.000 2.323 24 G HA2 -0.265 3.695 3.960 0.000 0.000 0.292 24 G HA3 -0.265 3.695 3.960 0.000 0.000 0.292 24 G C -0.093 174.673 174.900 -0.222 0.000 1.040 24 G CA 0.473 45.426 45.100 -0.244 0.000 0.942 24 G HN 0.440 nan 8.290 nan 0.000 0.506 25 F N 0.620 120.561 119.950 -0.014 0.000 2.661 25 F HA 0.333 4.860 4.527 0.000 0.000 0.298 25 F C 2.292 178.108 175.800 0.028 0.000 1.137 25 F CA 1.372 59.384 58.000 0.020 0.000 1.454 25 F CB -0.157 38.871 39.000 0.047 0.000 1.103 25 F HN 0.849 nan 8.300 nan 0.000 0.577 26 G N 0.466 109.358 108.800 0.153 0.000 2.550 26 G HA2 -0.435 3.525 3.960 0.000 0.000 0.277 26 G HA3 -0.435 3.525 3.960 0.000 0.000 0.277 26 G C 1.264 176.229 174.900 0.108 0.000 1.190 26 G CA 0.595 45.756 45.100 0.102 0.000 0.971 26 G HN 0.403 nan 8.290 nan 0.000 0.559 27 S N -0.620 115.129 115.700 0.083 0.000 2.420 27 S HA -0.108 4.362 4.470 0.000 0.000 0.237 27 S C 2.520 177.167 174.600 0.079 0.000 1.023 27 S CA 2.730 60.971 58.200 0.068 0.000 0.991 27 S CB -0.316 62.915 63.200 0.052 0.000 0.792 27 S HN 1.914 nan 8.310 nan 0.000 0.488 28 V N 1.679 121.654 119.914 0.101 0.000 2.568 28 V HA -0.085 4.035 4.120 0.000 0.000 0.253 28 V C 2.862 179.025 176.094 0.115 0.000 1.072 28 V CA 1.956 64.314 62.300 0.097 0.000 1.084 28 V CB -0.873 31.011 31.823 0.102 0.000 0.676 28 V HN 0.746 nan 8.190 nan 0.000 0.469 29 L N -0.389 120.922 121.223 0.147 0.000 2.556 29 L HA -0.107 4.233 4.340 0.000 0.000 0.230 29 L C 2.089 179.034 176.870 0.125 0.000 1.163 29 L CA 2.800 57.748 54.840 0.180 0.000 0.819 29 L CB -2.828 nan 42.059 nan 0.000 0.939 29 L HN 0.816 nan 8.230 nan 0.000 0.452 30 N N -1.066 117.684 118.700 0.083 0.000 2.205 30 N HA 0.279 5.019 4.740 0.000 0.000 0.201 30 N C 1.361 176.892 175.510 0.035 0.000 1.128 30 N CA 0.983 54.062 53.050 0.049 0.000 0.867 30 N CB -0.515 37.995 38.487 0.038 0.000 0.996 30 N HN 0.847 nan 8.380 nan 0.000 0.503 31 D N 0.404 120.832 120.400 0.045 0.000 2.504 31 D HA 0.430 5.070 4.640 0.000 0.000 0.243 31 D C 0.513 176.825 176.300 0.021 0.000 1.203 31 D CA -0.362 53.656 54.000 0.030 0.000 0.847 31 D CB -0.769 nan 40.800 nan 0.000 0.973 31 D HN 0.577 nan 8.370 nan 0.000 0.490 32 L N 1.428 122.658 121.223 0.011 0.000 2.540 32 L HA 0.333 4.673 4.340 0.000 0.000 0.276 32 L C 1.377 178.241 176.870 -0.009 0.000 1.212 32 L CA 0.225 55.060 54.840 -0.008 0.000 0.893 32 L CB 1.044 43.070 42.059 -0.055 0.000 1.138 32 L HN 0.461 nan 8.230 nan 0.000 0.491 33 T N -0.864 113.688 114.554 -0.004 0.000 2.742 33 T HA 0.339 4.689 4.350 0.000 0.000 0.282 33 T C -0.041 174.656 174.700 -0.006 0.000 1.025 33 T CA -0.975 61.122 62.100 -0.006 0.000 1.020 33 T CB 1.388 70.252 68.868 -0.005 0.000 1.317 33 T HN 0.651 nan 8.240 nan 0.000 0.538 34 N N 0.658 119.353 118.700 -0.007 0.000 2.667 34 N HA -0.204 4.536 4.740 0.000 0.000 0.263 34 N C 0.913 176.419 175.510 -0.007 0.000 1.038 34 N CA 0.752 53.798 53.050 -0.006 0.000 0.749 34 N CB -1.528 36.957 38.487 -0.003 0.000 0.892 34 N HN 1.742 nan 8.380 nan 0.000 0.546 35 G N -0.685 108.107 108.800 -0.013 0.000 2.198 35 G HA2 -0.088 3.872 3.960 0.000 0.000 0.260 35 G HA3 -0.088 3.872 3.960 0.000 0.000 0.260 35 G C 0.903 175.784 174.900 -0.031 0.000 1.025 35 G CA 0.833 45.922 45.100 -0.018 0.000 0.769 35 G HN 1.679 nan 8.290 nan 0.000 0.507 36 G N -1.433 107.343 108.800 -0.041 0.000 2.295 36 G HA2 0.059 4.019 3.960 0.000 0.000 0.287 36 G HA3 0.059 4.019 3.960 0.000 0.000 0.287 36 G C 0.983 175.828 174.900 -0.091 0.000 1.055 36 G CA 1.647 46.696 45.100 -0.084 0.000 0.922 36 G HN 2.328 nan 8.290 nan 0.000 0.503 37 T N -4.509 110.047 114.554 0.003 0.000 2.975 37 T HA 0.521 4.871 4.350 0.000 0.000 0.261 37 T C 0.579 175.407 174.700 0.214 0.000 0.984 37 T CA 0.859 63.030 62.100 0.118 0.000 0.911 37 T CB 0.886 69.799 68.868 0.075 0.000 1.127 37 T HN 0.534 nan 8.240 nan 0.000 0.514 38 K N 0.776 121.248 120.400 0.120 0.000 2.371 38 K HA 0.830 5.150 4.320 0.000 0.000 0.251 38 K C -1.722 174.919 176.600 0.068 0.000 0.934 38 K CA -0.835 55.496 56.287 0.074 0.000 0.798 38 K CB 2.187 34.689 32.500 0.004 0.000 1.204 38 K HN 0.313 nan 8.250 nan 0.000 0.427 39 L N 0.820 122.054 121.223 0.020 0.000 2.516 39 L HA 0.544 4.884 4.340 0.000 0.000 0.267 39 L C -1.099 175.730 176.870 -0.069 0.000 0.957 39 L CA 0.180 55.025 54.840 0.008 0.000 0.860 39 L CB 2.399 44.508 42.059 0.084 0.000 1.265 39 L HN 0.768 nan 8.230 nan 0.000 0.403 40 T N 6.320 120.843 114.554 -0.050 0.000 2.779 40 T HA 0.649 4.999 4.350 0.000 0.000 0.280 40 T C -0.257 174.406 174.700 -0.063 0.000 0.987 40 T CA -0.092 61.965 62.100 -0.072 0.000 0.966 40 T CB 0.797 69.630 68.868 -0.059 0.000 0.933 40 T HN 0.420 nan 8.240 nan 0.000 0.442 41 I N 3.014 123.524 120.570 -0.100 0.000 2.339 41 I HA 0.273 4.443 4.170 0.000 0.000 0.290 41 I C 0.333 176.409 176.117 -0.069 0.000 0.994 41 I CA -0.623 60.607 61.300 -0.117 0.000 1.191 41 I CB 1.598 39.410 38.000 -0.314 0.000 1.343 41 I HN 0.471 nan 8.210 nan 0.000 0.458 42 T N 5.939 120.481 114.554 -0.019 0.000 2.738 42 T HA 0.257 4.608 4.350 0.000 0.000 0.298 42 T C 0.165 174.895 174.700 0.050 0.000 0.962 42 T CA -0.364 61.742 62.100 0.011 0.000 0.972 42 T CB 0.850 69.726 68.868 0.014 0.000 0.928 42 T HN 0.169 nan 8.240 nan 0.000 0.474 43 V N 5.223 125.180 119.914 0.072 0.000 2.572 43 V HA 0.296 4.416 4.120 0.000 0.000 0.291 43 V C 1.065 177.224 176.094 0.107 0.000 1.039 43 V CA -0.249 62.130 62.300 0.131 0.000 1.055 43 V CB 0.822 32.742 31.823 0.162 0.000 0.969 43 V HN 1.041 nan 8.190 nan 0.000 0.482 44 T N 1.980 116.603 114.554 0.114 0.000 2.855 44 T HA 0.769 5.119 4.350 0.000 0.000 0.281 44 T C 0.090 174.837 174.700 0.079 0.000 1.007 44 T CA 0.161 62.308 62.100 0.080 0.000 1.009 44 T CB 1.430 70.338 68.868 0.065 0.000 0.983 44 T HN 1.894 nan 8.240 nan 0.000 0.455 45 G N 2.471 111.304 108.800 0.054 0.000 2.758 45 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 45 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 45 G C -0.955 173.987 174.900 0.068 0.000 1.389 45 G CA -1.037 44.090 45.100 0.045 0.000 0.845 45 G HN 1.006 nan 8.290 nan 0.000 0.572 46 N N 1.341 120.067 118.700 0.043 0.000 2.426 46 N HA 0.326 5.066 4.740 0.000 0.000 0.257 46 N C -0.269 175.391 175.510 0.249 0.000 1.002 46 N CA -0.263 52.844 53.050 0.095 0.000 0.942 46 N CB 1.457 39.812 38.487 -0.221 0.000 1.112 46 N HN 0.417 nan 8.380 nan 0.000 0.499 47 K N 2.806 123.422 120.400 0.361 0.000 2.281 47 K HA 0.397 4.717 4.320 0.000 0.000 0.272 47 K C -2.488 174.286 176.600 0.290 0.000 1.048 47 K CA -1.763 54.692 56.287 0.279 0.000 0.898 47 K CB 1.616 34.239 32.500 0.205 0.000 1.128 47 K HN 0.244 nan 8.250 nan 0.000 0.460 48 P HA 0.161 nan 4.420 nan 0.000 0.268 48 P C 0.333 177.667 177.300 0.057 0.000 1.205 48 P CA -0.002 63.167 63.100 0.115 0.000 0.771 48 P CB 0.715 32.514 31.700 0.165 0.000 0.858 49 I N 1.413 121.979 120.570 -0.007 0.000 3.136 49 I HA 0.157 4.327 4.170 0.000 0.000 0.262 49 I C 0.423 176.611 176.117 0.117 0.000 1.132 49 I CA 0.505 61.848 61.300 0.070 0.000 1.450 49 I CB 0.220 38.260 38.000 0.068 0.000 1.315 49 I HN 0.165 nan 8.210 nan 0.000 0.460 50 L N 1.429 122.738 121.223 0.144 0.000 2.438 50 L HA 0.574 4.914 4.340 0.000 0.000 0.270 50 L C -1.525 175.528 176.870 0.305 0.000 0.972 50 L CA -0.297 54.704 54.840 0.268 0.000 0.831 50 L CB 1.670 43.956 42.059 0.378 0.000 1.273 50 L HN -0.077 nan 8.230 nan 0.000 0.405 51 L N 4.654 126.034 121.223 0.262 0.000 2.346 51 L HA 0.936 5.276 4.340 0.000 0.000 0.276 51 L C 0.281 177.140 176.870 -0.019 0.000 1.006 51 L CA -0.570 54.365 54.840 0.159 0.000 0.817 51 L CB 1.954 44.068 42.059 0.092 0.000 1.272 51 L HN 0.772 nan 8.230 nan 0.000 0.421 52 G N 2.155 110.729 108.800 -0.378 0.000 2.563 52 G HA2 0.837 4.797 3.960 0.000 0.000 0.302 52 G HA3 0.837 4.797 3.960 0.000 0.000 0.302 52 G C -1.601 172.954 174.900 -0.575 0.000 1.301 52 G CA -0.585 43.680 45.100 -1.391 0.000 0.965 52 G HN 0.691 nan 8.290 nan 0.000 0.480 53 R N -0.579 119.674 120.500 -0.411 0.000 2.634 53 R HA 0.552 4.892 4.340 0.000 0.000 0.263 53 R C -0.718 175.591 176.300 0.015 0.000 1.060 53 R CA -0.703 55.356 56.100 -0.069 0.000 0.898 53 R CB 0.804 31.065 30.300 -0.064 0.000 1.253 53 R HN 0.684 nan 8.270 nan 0.000 0.461 54 T N 0.213 114.698 114.554 -0.115 0.000 2.913 54 T HA 0.251 4.601 4.350 0.000 0.000 0.297 54 T C 0.706 175.318 174.700 -0.147 0.000 1.029 54 T CA -0.749 61.145 62.100 -0.343 0.000 1.104 54 T CB 1.443 70.097 68.868 -0.356 0.000 0.964 54 T HN 0.678 nan 8.240 nan 0.000 0.532 55 K N 0.678 120.999 120.400 -0.131 0.000 2.356 55 K HA 0.305 4.625 4.320 0.000 0.000 0.195 55 K C 1.001 177.568 176.600 -0.055 0.000 1.037 55 K CA 0.685 56.937 56.287 -0.058 0.000 1.014 55 K CB 0.228 32.714 32.500 -0.024 0.000 0.815 55 K HN 0.900 nan 8.250 nan 0.000 0.507 56 E N 0.852 121.007 120.200 -0.075 0.000 2.412 56 E HA 0.618 4.968 4.350 0.000 0.000 0.279 56 E C -1.579 174.996 176.600 -0.040 0.000 0.984 56 E CA -0.547 55.826 56.400 -0.045 0.000 0.788 56 E CB 1.056 30.741 29.700 -0.026 0.000 1.277 56 E HN 0.165 nan 8.360 nan 0.000 0.455 57 A N 0.521 123.320 122.820 -0.035 0.000 2.386 57 A HA 0.775 5.095 4.320 0.000 0.000 0.248 57 A C -0.070 177.531 177.584 0.027 0.000 1.082 57 A CA 0.243 52.245 52.037 -0.059 0.000 0.789 57 A CB -0.515 18.437 19.000 -0.080 0.000 1.025 57 A HN 1.673 nan 8.150 nan 0.000 0.490 58 F N -0.441 119.457 119.950 -0.087 0.000 2.588 58 F HA 0.781 5.308 4.527 0.000 0.000 0.314 58 F C 0.037 175.826 175.800 -0.018 0.000 1.069 58 F CA -0.957 57.010 58.000 -0.056 0.000 0.931 58 F CB 1.303 40.261 39.000 -0.069 0.000 1.260 58 F HN 0.687 nan 8.300 nan 0.000 0.465 59 A N 1.782 124.722 122.820 0.200 0.000 2.354 59 A HA 0.713 5.033 4.320 0.000 0.000 0.269 59 A C -0.386 177.318 177.584 0.199 0.000 1.109 59 A CA -0.247 51.852 52.037 0.102 0.000 0.800 59 A CB 0.533 19.583 19.000 0.083 0.000 1.045 59 A HN 0.886 nan 8.150 nan 0.000 0.489 60 T N 3.221 117.831 114.554 0.093 0.000 3.172 60 T HA 0.551 4.901 4.350 0.000 0.000 0.320 60 T C -2.536 172.206 174.700 0.069 0.000 1.085 60 T CA -0.454 61.726 62.100 0.134 0.000 1.052 60 T CB 1.307 70.271 68.868 0.160 0.000 1.107 60 T HN 0.685 nan 8.240 nan 0.000 0.458 69 I N 2.145 122.824 120.570 0.181 0.000 2.406 69 I HA 0.416 4.586 4.170 0.000 0.000 0.290 69 I C -1.904 174.190 176.117 -0.038 0.000 0.999 69 I CA -2.542 58.815 61.300 0.096 0.000 1.124 69 I CB 1.782 39.804 38.000 0.036 0.000 1.289 69 I HN 0.146 nan 8.210 nan 0.000 0.441 70 P HA 0.103 nan 4.420 nan 0.000 0.270 70 P C -0.687 176.477 177.300 -0.227 0.000 1.223 70 P CA 0.183 62.966 63.100 -0.528 0.000 0.785 70 P CB 0.542 31.456 31.700 -1.310 0.000 0.923 71 H N 0.949 119.757 119.070 -0.437 0.000 2.458 71 H HA 0.374 4.930 4.556 0.000 0.000 0.330 71 H C -0.033 175.004 175.328 -0.486 0.000 1.111 71 H CA -0.955 54.906 56.048 -0.312 0.000 1.245 71 H CB 1.214 30.907 29.762 -0.115 0.000 1.456 71 H HN 0.201 nan 8.280 nan 0.000 0.488 72 I N 2.230 122.579 120.570 -0.369 0.000 2.404 72 I HA 0.416 4.586 4.170 0.000 0.000 0.293 72 I C 0.132 175.918 176.117 -0.552 0.000 0.992 72 I CA -0.420 60.517 61.300 -0.605 0.000 1.149 72 I CB 1.124 38.675 38.000 -0.748 0.000 1.315 72 I HN 0.627 nan 8.210 nan 0.000 0.446 73 A N 6.407 128.835 122.820 -0.652 0.000 2.475 73 A HA 0.864 5.184 4.320 0.000 0.000 0.301 73 A C -1.511 175.659 177.584 -0.690 0.000 1.059 73 A CA -0.428 51.292 52.037 -0.529 0.000 0.710 73 A CB 1.223 20.061 19.000 -0.270 0.000 1.288 73 A HN 0.397 nan 8.150 nan 0.000 0.408 74 F N 0.933 120.785 119.950 -0.163 0.000 2.495 74 F HA 0.708 5.235 4.527 0.000 0.000 0.327 74 F C 0.861 176.591 175.800 -0.116 0.000 1.103 74 F CA -0.138 57.764 58.000 -0.163 0.000 0.949 74 F CB 2.713 41.575 39.000 -0.230 0.000 1.142 74 F HN 0.662 nan 8.300 nan 0.000 0.457 75 T N -1.690 112.917 114.554 0.089 0.000 2.901 75 T HA 0.622 4.972 4.350 0.000 0.000 0.293 75 T C -0.882 173.852 174.700 0.057 0.000 1.084 75 T CA -1.000 61.126 62.100 0.044 0.000 1.008 75 T CB 2.102 70.973 68.868 0.005 0.000 1.170 75 T HN 0.469 nan 8.240 nan 0.000 0.509 76 D N -0.293 120.124 120.400 0.028 0.000 2.507 76 D HA 0.178 4.818 4.640 0.000 0.000 0.280 76 D C 1.237 177.568 176.300 0.052 0.000 1.219 76 D CA -0.890 53.135 54.000 0.042 0.000 1.085 76 D CB -0.102 40.684 40.800 -0.024 0.000 1.134 76 D HN 0.742 nan 8.370 nan 0.000 0.583 77 Y N -2.081 118.253 120.300 0.058 0.000 2.509 77 Y HA 0.234 4.784 4.550 0.000 0.000 0.293 77 Y C 1.152 177.074 175.900 0.037 0.000 1.133 77 Y CA 0.532 58.662 58.100 0.050 0.000 1.283 77 Y CB -0.276 38.219 38.460 0.059 0.000 1.001 77 Y HN 0.278 nan 8.280 nan 0.000 0.555 78 E N 0.480 120.471 120.200 -0.348 0.000 2.474 78 E HA 0.209 4.560 4.350 0.000 0.000 0.195 78 E C 1.428 177.966 176.600 -0.103 0.000 1.039 78 E CA 0.312 56.561 56.400 -0.252 0.000 0.881 78 E CB 0.267 29.722 29.700 -0.409 0.000 0.970 78 E HN 0.718 nan 8.360 nan 0.000 0.486 79 G N 1.423 110.187 108.800 -0.060 0.000 2.179 79 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 79 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 79 G C 0.410 175.285 174.900 -0.042 0.000 0.977 79 G CA 0.117 45.197 45.100 -0.033 0.000 0.641 79 G HN 0.467 nan 8.290 nan 0.000 0.533 80 A N 0.434 123.215 122.820 -0.064 0.000 2.371 80 A HA 0.719 5.040 4.320 0.000 0.000 0.257 80 A C 1.064 178.633 177.584 -0.026 0.000 1.089 80 A CA 0.869 52.876 52.037 -0.049 0.000 0.794 80 A CB 0.391 19.351 19.000 -0.066 0.000 1.029 80 A HN 1.965 nan 8.150 nan 0.000 0.488 81 S N 0.938 116.627 115.700 -0.017 0.000 2.549 81 S HA 0.390 4.860 4.470 0.000 0.000 0.286 81 S C -0.176 174.432 174.600 0.012 0.000 1.314 81 S CA -0.497 57.702 58.200 -0.002 0.000 1.062 81 S CB 0.547 63.742 63.200 -0.008 0.000 0.865 81 S HN 0.753 nan 8.310 nan 0.000 0.498 82 V N 3.182 123.120 119.914 0.040 0.000 2.448 82 V HA 0.485 4.605 4.120 0.000 0.000 0.295 82 V C 0.052 176.161 176.094 0.025 0.000 1.025 82 V CA -0.642 61.678 62.300 0.033 0.000 0.859 82 V CB 1.423 33.260 31.823 0.023 0.000 0.988 82 V HN 1.020 nan 8.190 nan 0.000 0.431 83 E N 4.436 124.626 120.200 -0.016 0.000 2.171 83 E HA 0.515 4.865 4.350 0.000 0.000 0.271 83 E C -1.172 175.350 176.600 -0.131 0.000 0.916 83 E CA -0.712 55.661 56.400 -0.044 0.000 0.774 83 E CB 1.494 31.170 29.700 -0.041 0.000 1.128 83 E HN 0.610 nan 8.360 nan 0.000 0.403 84 L N 4.899 126.017 121.223 -0.176 0.000 2.360 84 L HA 0.347 4.687 4.340 0.000 0.000 0.276 84 L C 0.367 177.071 176.870 -0.276 0.000 1.121 84 L CA -0.269 54.420 54.840 -0.252 0.000 0.845 84 L CB 0.370 42.262 42.059 -0.278 0.000 1.143 84 L HN 0.414 nan 8.230 nan 0.000 0.452 85 R N 2.749 122.976 120.500 -0.456 0.000 2.740 85 R HA 0.369 4.709 4.340 0.000 0.000 0.282 85 R C -0.838 175.258 176.300 -0.341 0.000 0.969 85 R CA -1.002 54.821 56.100 -0.462 0.000 0.918 85 R CB 1.508 31.388 30.300 -0.700 0.000 1.175 85 R HN 0.550 nan 8.270 nan 0.000 0.464 86 N N 3.183 121.830 118.700 -0.089 0.000 2.520 86 N HA 0.185 4.925 4.740 0.000 0.000 0.273 86 N C -2.208 173.420 175.510 0.197 0.000 1.155 86 N CA -1.005 52.094 53.050 0.082 0.000 0.967 86 N CB 0.652 39.203 38.487 0.106 0.000 1.092 86 N HN 0.215 nan 8.380 nan 0.000 0.457 87 P HA 0.018 nan 4.420 nan 0.000 0.271 87 P C -0.824 176.568 177.300 0.153 0.000 1.216 87 P CA 0.056 63.321 63.100 0.275 0.000 0.776 87 P CB 0.760 32.573 31.700 0.189 0.000 0.881 88 D N 1.114 121.583 120.400 0.115 0.000 2.382 88 D HA 0.216 4.856 4.640 0.000 0.000 0.245 88 D C 1.463 177.795 176.300 0.054 0.000 1.120 88 D CA 1.265 55.311 54.000 0.076 0.000 0.890 88 D CB 0.597 41.431 40.800 0.057 0.000 1.201 88 D HN 0.706 nan 8.370 nan 0.000 0.433 89 G N 2.000 110.829 108.800 0.048 0.000 2.199 89 G HA2 -0.225 3.735 3.960 0.000 0.000 0.254 89 G HA3 -0.225 3.735 3.960 0.000 0.000 0.254 89 G C 0.143 175.065 174.900 0.038 0.000 0.982 89 G CA -0.119 45.002 45.100 0.036 0.000 0.632 89 G HN 0.515 nan 8.290 nan 0.000 0.529 90 E N 1.644 121.874 120.200 0.051 0.000 2.174 90 E HA 0.524 4.875 4.350 0.000 0.000 0.282 90 E C 0.245 176.876 176.600 0.051 0.000 0.992 90 E CA 0.385 56.814 56.400 0.050 0.000 0.803 90 E CB 1.524 31.261 29.700 0.062 0.000 1.090 90 E HN 0.535 nan 8.360 nan 0.000 0.396 91 T N -1.011 113.565 114.554 0.038 0.000 2.887 91 T HA 0.391 4.741 4.350 0.000 0.000 0.288 91 T C 0.176 174.889 174.700 0.023 0.000 1.021 91 T CA -0.911 61.210 62.100 0.035 0.000 1.000 91 T CB 1.465 70.351 68.868 0.030 0.000 1.034 91 T HN 0.539 nan 8.240 nan 0.000 0.467 92 E N -0.108 120.103 120.200 0.019 0.000 2.791 92 E HA -0.197 4.153 4.350 0.000 0.000 0.271 92 E C 0.556 177.145 176.600 -0.018 0.000 1.044 92 E CA 0.392 56.792 56.400 0.001 0.000 0.814 92 E CB -0.680 29.023 29.700 0.004 0.000 1.400 92 E HN 0.562 nan 8.360 nan 0.000 0.423 93 K N -0.869 119.518 120.400 -0.021 0.000 2.391 93 K HA 0.124 4.444 4.320 0.000 0.000 0.197 93 K C 1.181 177.720 176.600 -0.103 0.000 1.087 93 K CA 0.756 57.023 56.287 -0.033 0.000 1.012 93 K CB 0.903 33.406 32.500 0.005 0.000 0.925 93 K HN 0.300 nan 8.250 nan 0.000 0.547 94 G N 2.820 111.507 108.800 -0.188 0.000 2.323 94 G HA2 -0.259 3.701 3.960 0.000 0.000 0.292 94 G HA3 -0.259 3.701 3.960 0.000 0.000 0.292 94 G C -0.109 174.599 174.900 -0.321 0.000 1.040 94 G CA 0.268 45.016 45.100 -0.587 0.000 0.942 94 G HN 0.149 nan 8.290 nan 0.000 0.506 95 L N -0.497 120.760 121.223 0.057 0.000 2.360 95 L HA 0.847 5.187 4.340 0.000 0.000 0.271 95 L C 0.637 177.725 176.870 0.362 0.000 1.057 95 L CA -0.118 54.839 54.840 0.195 0.000 0.803 95 L CB 1.777 43.918 42.059 0.136 0.000 1.207 95 L HN 0.522 nan 8.230 nan 0.000 0.445 96 A N 1.555 124.558 122.820 0.306 0.000 2.515 96 A HA 0.840 5.160 4.320 0.000 0.000 0.299 96 A C -1.962 175.758 177.584 0.228 0.000 1.179 96 A CA -0.431 51.730 52.037 0.206 0.000 0.656 96 A CB 1.702 20.745 19.000 0.073 0.000 1.306 96 A HN 0.682 nan 8.150 nan 0.000 0.459 97 Y N -2.194 118.150 120.300 0.073 0.000 2.624 97 Y HA 0.804 5.354 4.550 0.000 0.000 0.334 97 Y C -1.187 174.765 175.900 0.087 0.000 1.155 97 Y CA -1.883 56.214 58.100 -0.006 0.000 1.046 97 Y CB 0.764 39.184 38.460 -0.067 0.000 1.316 97 Y HN 1.312 nan 8.280 nan 0.000 0.457 98 F N -0.558 119.414 119.950 0.036 0.000 2.626 98 F HA 0.883 5.410 4.527 0.000 0.000 0.311 98 F C -2.068 173.778 175.800 0.077 0.000 1.088 98 F CA -1.648 56.318 58.000 -0.057 0.000 0.949 98 F CB 1.641 40.521 39.000 -0.200 0.000 1.322 98 F HN 0.413 nan 8.300 nan 0.000 0.461 99 V N 3.122 123.156 119.914 0.200 0.000 2.487 99 V HA 0.557 4.677 4.120 0.000 0.000 0.298 99 V C -0.504 175.668 176.094 0.130 0.000 1.028 99 V CA -0.665 61.692 62.300 0.095 0.000 0.860 99 V CB 1.689 33.563 31.823 0.086 0.000 0.991 99 V HN 0.708 nan 8.190 nan 0.000 0.427 100 L N 6.841 128.126 121.223 0.103 0.000 2.362 100 L HA 0.602 4.942 4.340 0.000 0.000 0.271 100 L C -2.426 174.496 176.870 0.087 0.000 1.002 100 L CA -1.959 52.962 54.840 0.135 0.000 0.818 100 L CB 2.828 45.019 42.059 0.220 0.000 1.298 100 L HN 0.400 nan 8.230 nan 0.000 0.420 101 P HA 0.157 nan 4.420 nan 0.000 0.271 101 P C -1.277 176.203 177.300 0.300 0.000 1.218 101 P CA -0.278 62.893 63.100 0.119 0.000 0.780 101 P CB 0.950 32.650 31.700 0.000 0.000 0.901 102 M N 1.365 121.108 119.600 0.238 0.000 2.535 102 M HA 0.702 5.182 4.480 0.000 0.000 0.314 102 M C -0.478 175.953 176.300 0.217 0.000 1.153 102 M CA -0.799 54.643 55.300 0.236 0.000 0.924 102 M CB 3.009 35.654 32.600 0.075 0.000 1.710 102 M HN 0.202 nan 8.290 nan 0.000 0.451 103 K N 0.452 120.917 120.400 0.109 0.000 2.443 103 K HA 0.633 4.953 4.320 0.000 0.000 0.251 103 K C -1.245 175.411 176.600 0.093 0.000 0.972 103 K CA -1.006 55.296 56.287 0.025 0.000 0.833 103 K CB 1.355 33.672 32.500 -0.305 0.000 1.317 103 K HN 0.802 nan 8.250 nan 0.000 0.441 104 N N 0.175 118.932 118.700 0.095 0.000 2.418 104 N HA 0.194 4.934 4.740 0.000 0.000 0.283 104 N C 0.694 176.228 175.510 0.039 0.000 1.267 104 N CA -0.213 52.902 53.050 0.108 0.000 0.975 104 N CB 0.150 38.702 38.487 0.109 0.000 1.167 104 N HN 0.685 nan 8.380 nan 0.000 0.581 105 A N -1.538 121.304 122.820 0.037 0.000 2.121 105 A HA -0.127 4.193 4.320 0.000 0.000 0.218 105 A C 1.747 179.331 177.584 0.001 0.000 1.154 105 A CA 1.551 53.593 52.037 0.008 0.000 0.679 105 A CB -1.041 17.964 19.000 0.009 0.000 0.795 105 A HN 0.774 nan 8.150 nan 0.000 0.458 106 E N -2.059 118.147 120.200 0.011 0.000 2.474 106 E HA 0.344 4.694 4.350 0.000 0.000 0.194 106 E C 1.174 177.777 176.600 0.005 0.000 1.041 106 E CA 1.114 57.520 56.400 0.010 0.000 0.874 106 E CB -0.852 28.859 29.700 0.019 0.000 0.914 106 E HN 1.833 nan 8.360 nan 0.000 0.498 107 G N -0.416 108.378 108.800 -0.011 0.000 2.159 107 G HA2 -0.224 3.736 3.960 0.000 0.000 0.227 107 G HA3 -0.224 3.736 3.960 0.000 0.000 0.227 107 G C 0.414 175.321 174.900 0.013 0.000 0.986 107 G CA 0.116 45.197 45.100 -0.033 0.000 0.651 107 G HN 0.601 nan 8.290 nan 0.000 0.523 108 T N 1.150 115.727 114.554 0.039 0.000 2.832 108 T HA 0.416 4.766 4.350 0.000 0.000 0.296 108 T C 0.511 175.276 174.700 0.107 0.000 0.968 108 T CA 0.081 62.227 62.100 0.076 0.000 1.107 108 T CB 1.621 70.530 68.868 0.068 0.000 0.916 108 T HN 0.458 nan 8.240 nan 0.000 0.517 109 K N 2.746 123.239 120.400 0.156 0.000 2.412 109 K HA 0.152 4.472 4.320 0.000 0.000 0.284 109 K C 0.894 177.579 176.600 0.141 0.000 1.046 109 K CA -0.230 56.173 56.287 0.194 0.000 0.999 109 K CB 0.186 32.806 32.500 0.200 0.000 0.941 109 K HN 0.509 nan 8.250 nan 0.000 0.474 110 V N 0.963 120.966 119.914 0.149 0.000 3.528 110 V HA 0.480 4.601 4.120 0.000 0.000 0.294 110 V C 0.618 176.773 176.094 0.102 0.000 1.404 110 V CA 0.476 62.875 62.300 0.165 0.000 1.065 110 V CB -0.239 31.751 31.823 0.277 0.000 0.904 110 V HN 0.968 nan 8.190 nan 0.000 0.435 111 G N 0.641 109.445 108.800 0.006 0.000 2.439 111 G HA2 0.426 4.386 3.960 0.000 0.000 0.186 111 G HA3 0.426 4.386 3.960 0.000 0.000 0.186 111 G C -0.653 174.166 174.900 -0.136 0.000 1.260 111 G CA 0.262 45.300 45.100 -0.104 0.000 1.020 111 G HN 1.423 nan 8.290 nan 0.000 0.470 112 S N -2.016 113.537 115.700 -0.246 0.000 2.596 112 S HA 0.812 5.282 4.470 0.000 0.000 0.270 112 S C -1.466 172.952 174.600 -0.304 0.000 1.155 112 S CA -0.022 58.063 58.200 -0.190 0.000 0.827 112 S CB 1.733 64.870 63.200 -0.105 0.000 1.130 112 S HN 2.179 nan 8.310 nan 0.000 0.467 113 V N 1.041 120.821 119.914 -0.223 0.000 2.656 113 V HA 0.736 4.856 4.120 0.000 0.000 0.307 113 V C -0.963 175.020 176.094 -0.185 0.000 1.051 113 V CA -0.692 61.445 62.300 -0.273 0.000 0.893 113 V CB 1.693 33.348 31.823 -0.281 0.000 0.999 113 V HN 1.120 nan 8.190 nan 0.000 0.426 114 K N 5.195 125.467 120.400 -0.212 0.000 2.213 114 K HA 0.704 5.024 4.320 0.000 0.000 0.270 114 K C -1.545 174.891 176.600 -0.273 0.000 1.002 114 K CA -0.566 55.598 56.287 -0.204 0.000 0.868 114 K CB 1.780 34.167 32.500 -0.189 0.000 1.093 114 K HN 0.596 nan 8.250 nan 0.000 0.454 115 V N 4.363 124.002 119.914 -0.459 0.000 2.347 115 V HA 0.187 4.307 4.120 0.000 0.000 0.280 115 V C -0.524 175.345 176.094 -0.376 0.000 1.021 115 V CA -1.003 60.971 62.300 -0.544 0.000 0.847 115 V CB 1.055 32.224 31.823 -1.089 0.000 0.990 115 V HN 0.823 nan 8.190 nan 0.000 0.444 116 N N 3.225 121.830 118.700 -0.157 0.000 2.458 116 N HA 0.645 5.385 4.740 0.000 0.000 0.270 116 N C -0.103 175.423 175.510 0.027 0.000 1.102 116 N CA 0.050 53.087 53.050 -0.022 0.000 0.967 116 N CB 1.344 39.826 38.487 -0.008 0.000 1.078 116 N HN 0.908 nan 8.380 nan 0.000 0.471 117 A N 1.474 124.356 122.820 0.102 0.000 2.486 117 A HA 0.834 5.154 4.320 0.000 0.000 0.289 117 A C -0.829 176.861 177.584 0.178 0.000 1.176 117 A CA -0.643 51.479 52.037 0.141 0.000 0.757 117 A CB 1.386 20.502 19.000 0.194 0.000 1.337 117 A HN 0.493 nan 8.150 nan 0.000 0.423 118 S N -0.774 115.023 115.700 0.163 0.000 2.568 118 S HA 0.820 5.290 4.470 0.000 0.000 0.293 118 S C -1.340 173.342 174.600 0.137 0.000 1.089 118 S CA -0.350 57.957 58.200 0.178 0.000 0.945 118 S CB 1.356 64.701 63.200 0.242 0.000 1.077 118 S HN 1.095 nan 8.310 nan 0.000 0.485 119 Y N -1.292 119.003 120.300 -0.008 0.000 2.597 119 Y HA 0.897 5.447 4.550 0.000 0.000 0.340 119 Y C -1.009 174.853 175.900 -0.064 0.000 1.097 119 Y CA -1.380 56.651 58.100 -0.114 0.000 1.037 119 Y CB 0.824 39.216 38.460 -0.113 0.000 1.305 119 Y HN 0.883 nan 8.280 nan 0.000 0.463 120 A N 0.857 123.614 122.820 -0.105 0.000 2.604 120 A HA 0.823 5.144 4.320 0.000 0.000 0.295 120 A C -1.037 176.540 177.584 -0.011 0.000 1.067 120 A CA -0.418 51.574 52.037 -0.074 0.000 0.683 120 A CB 1.283 20.244 19.000 -0.065 0.000 1.281 120 A HN 1.697 nan 8.150 nan 0.000 0.407 121 G N -0.245 108.639 108.800 0.141 0.000 2.513 121 G HA2 0.778 4.738 3.960 0.000 0.000 0.317 121 G HA3 0.778 4.738 3.960 0.000 0.000 0.317 121 G C -0.517 174.491 174.900 0.181 0.000 1.277 121 G CA 0.159 45.406 45.100 0.246 0.000 0.955 121 G HN 1.796 nan 8.290 nan 0.000 0.484 122 A N 1.595 124.518 122.820 0.172 0.000 2.356 122 A HA 0.744 5.064 4.320 0.000 0.000 0.310 122 A C -1.452 176.210 177.584 0.131 0.000 1.075 122 A CA -0.588 51.521 52.037 0.120 0.000 0.746 122 A CB 1.863 20.909 19.000 0.076 0.000 1.221 122 A HN 1.088 nan 8.150 nan 0.000 0.443 123 L N 2.417 123.700 121.223 0.100 0.000 2.381 123 L HA 0.805 5.145 4.340 0.000 0.000 0.274 123 L C 0.188 177.076 176.870 0.029 0.000 0.988 123 L CA -0.148 54.739 54.840 0.078 0.000 0.824 123 L CB 1.659 43.772 42.059 0.090 0.000 1.263 123 L HN 0.812 nan 8.230 nan 0.000 0.410 124 G N 2.478 111.278 108.800 0.000 0.000 2.388 124 G HA2 0.672 4.632 3.960 0.000 0.000 0.330 124 G HA3 0.672 4.632 3.960 0.000 0.000 0.330 124 G C -1.408 173.460 174.900 -0.054 0.000 1.142 124 G CA -0.610 44.477 45.100 -0.021 0.000 0.908 124 G HN 0.581 nan 8.290 nan 0.000 0.473 125 R N 0.071 120.543 120.500 -0.047 0.000 2.686 125 R HA 0.860 5.200 4.340 0.000 0.000 0.283 125 R C -0.399 175.872 176.300 -0.049 0.000 0.978 125 R CA -0.112 55.950 56.100 -0.063 0.000 0.897 125 R CB 1.703 31.973 30.300 -0.050 0.000 1.192 125 R HN 1.648 nan 8.270 nan 0.000 0.457 126 G N 0.611 109.378 108.800 -0.054 0.000 2.753 126 G HA2 0.556 4.516 3.960 0.000 0.000 0.295 126 G HA3 0.556 4.516 3.960 0.000 0.000 0.295 126 G C -0.281 174.598 174.900 -0.035 0.000 1.437 126 G CA -0.032 45.045 45.100 -0.039 0.000 1.094 126 G HN 0.998 nan 8.290 nan 0.000 0.540 127 G N -0.707 108.078 108.800 -0.024 0.000 2.583 127 G HA2 0.476 4.436 3.960 0.000 0.000 0.280 127 G HA3 0.476 4.436 3.960 0.000 0.000 0.280 127 G C 0.504 175.395 174.900 -0.015 0.000 1.376 127 G CA -0.094 44.995 45.100 -0.019 0.000 1.043 127 G HN 0.803 nan 8.290 nan 0.000 0.538 128 V N -0.116 119.791 119.914 -0.010 0.000 3.565 128 V HA 0.088 4.208 4.120 0.000 0.000 0.260 128 V C 1.986 178.076 176.094 -0.006 0.000 1.231 128 V CA 1.590 63.886 62.300 -0.008 0.000 1.100 128 V CB 0.461 32.281 31.823 -0.005 0.000 0.807 128 V HN 0.856 nan 8.190 nan 0.000 0.454 129 T N -3.713 110.838 114.554 -0.006 0.000 3.228 129 T HA 0.363 4.713 4.350 0.000 0.000 0.278 129 T C 0.200 174.897 174.700 -0.005 0.000 1.014 129 T CA -0.064 62.033 62.100 -0.004 0.000 0.904 129 T CB 0.521 69.387 68.868 -0.003 0.000 1.110 129 T HN 0.124 nan 8.240 nan 0.000 0.541 130 S N -0.500 115.196 115.700 -0.006 0.000 2.546 130 S HA 0.718 5.188 4.470 0.000 0.000 0.274 130 S C 0.829 175.425 174.600 -0.007 0.000 1.121 130 S CA -0.129 58.067 58.200 -0.006 0.000 0.887 130 S CB 1.482 64.678 63.200 -0.007 0.000 1.094 130 S HN 0.349 nan 8.310 nan 0.000 0.474 131 A N 2.029 124.846 122.820 -0.006 0.000 2.132 131 A HA 0.269 4.589 4.320 0.000 0.000 0.213 131 A C 0.051 177.631 177.584 -0.008 0.000 1.154 131 A CA 0.579 52.612 52.037 -0.007 0.000 0.753 131 A CB -0.161 18.836 19.000 -0.006 0.000 0.826 131 A HN 0.696 nan 8.150 nan 0.000 0.469 132 D N -0.170 120.225 120.400 -0.007 0.000 2.232 132 D HA 0.515 5.155 4.640 0.000 0.000 0.242 132 D C 0.479 176.773 176.300 -0.010 0.000 1.093 132 D CA 0.361 54.356 54.000 -0.008 0.000 0.845 132 D CB 1.560 42.357 40.800 -0.006 0.000 1.124 132 D HN 0.219 nan 8.370 nan 0.000 0.467 133 G N 1.016 109.809 108.800 -0.012 0.000 2.642 133 G HA2 0.622 4.582 3.960 0.000 0.000 0.291 133 G HA3 0.622 4.582 3.960 0.000 0.000 0.291 133 G C -0.738 174.155 174.900 -0.012 0.000 1.345 133 G CA -0.673 44.418 45.100 -0.015 0.000 1.043 133 G HN 0.497 nan 8.290 nan 0.000 0.528 134 E N -1.468 118.725 120.200 -0.013 0.000 2.317 134 E HA 0.592 4.942 4.350 0.000 0.000 0.270 134 E C -1.949 174.648 176.600 -0.005 0.000 0.885 134 E CA -0.929 55.467 56.400 -0.007 0.000 0.760 134 E CB 2.571 32.268 29.700 -0.005 0.000 1.227 134 E HN 0.317 nan 8.360 nan 0.000 0.434 135 L N 3.292 124.516 121.223 0.002 0.000 2.381 135 L HA 0.563 4.903 4.340 0.000 0.000 0.274 135 L C -1.047 175.833 176.870 0.016 0.000 0.988 135 L CA -0.594 54.251 54.840 0.008 0.000 0.824 135 L CB 1.710 43.773 42.059 0.007 0.000 1.263 135 L HN 0.835 nan 8.230 nan 0.000 0.410 136 M N 2.453 122.069 119.600 0.027 0.000 2.446 136 M HA 0.574 5.054 4.480 0.000 0.000 0.294 136 M C -0.972 175.360 176.300 0.053 0.000 1.158 136 M CA -0.535 54.786 55.300 0.036 0.000 0.899 136 M CB 2.053 34.674 32.600 0.036 0.000 1.687 136 M HN 0.514 nan 8.290 nan 0.000 0.455 137 S N 3.232 118.963 115.700 0.051 0.000 2.528 137 S HA 0.506 4.976 4.470 0.000 0.000 0.277 137 S C -0.372 174.285 174.600 0.095 0.000 1.297 137 S CA -0.690 57.550 58.200 0.067 0.000 1.052 137 S CB 0.175 63.400 63.200 0.042 0.000 0.917 137 S HN 0.705 nan 8.310 nan 0.000 0.492 138 L N 5.781 127.090 121.223 0.142 0.000 2.349 138 L HA 0.448 4.788 4.340 0.000 0.000 0.275 138 L C 0.206 177.190 176.870 0.190 0.000 1.115 138 L CA -0.674 54.272 54.840 0.176 0.000 0.820 138 L CB 0.474 42.691 42.059 0.263 0.000 1.135 138 L HN 0.724 nan 8.230 nan 0.000 0.445 139 F N -0.650 119.392 119.950 0.153 0.000 2.598 139 F HA 0.878 5.405 4.527 0.000 0.000 0.327 139 F C 0.497 176.374 175.800 0.129 0.000 1.057 139 F CA -1.760 56.331 58.000 0.153 0.000 0.957 139 F CB 0.672 39.737 39.000 0.108 0.000 1.278 139 F HN 0.755 nan 8.300 nan 0.000 0.484 148 Y N -0.478 119.763 120.300 -0.098 0.000 3.223 148 Y HA 0.465 5.015 4.550 0.000 0.000 0.159 148 Y C 2.092 177.848 175.900 -0.241 0.000 0.875 148 Y CA 0.696 58.708 58.100 -0.147 0.000 1.850 148 Y CB 1.413 39.852 38.460 -0.035 0.000 1.362 148 Y HN 0.538 nan 8.280 nan 0.000 0.341 149 G N -0.139 108.659 108.800 -0.002 0.000 2.211 149 G HA2 0.197 4.157 3.960 0.000 0.000 0.201 149 G HA3 0.197 4.157 3.960 0.000 0.000 0.201 149 G C 0.291 175.190 174.900 -0.001 0.000 0.997 149 G CA -0.202 44.851 45.100 -0.078 0.000 0.652 149 G HN 1.389 nan 8.290 nan 0.000 0.500 150 G N -0.826 108.010 108.800 0.060 0.000 2.535 150 G HA2 0.457 4.417 3.960 0.000 0.000 0.662 150 G HA3 0.457 4.417 3.960 0.000 0.000 0.662 150 G C -0.148 174.820 174.900 0.113 0.000 1.417 150 G CA -0.169 44.975 45.100 0.074 0.000 0.866 150 G HN 1.756 nan 8.290 nan 0.000 0.647 151 L N 0.812 121.993 121.223 -0.070 0.000 3.634 151 L HA -0.102 4.238 4.340 0.000 0.000 0.647 151 L C -1.134 175.651 176.870 -0.141 0.000 1.199 151 L CA 0.956 55.740 54.840 -0.094 0.000 1.027 151 L CB -1.693 40.494 42.059 0.213 0.000 1.511 151 L HN 0.715 nan 8.230 nan 0.000 0.855 152 P HA 0.204 nan 4.420 nan 0.000 0.270 152 P C 0.750 178.020 177.300 -0.050 0.000 1.223 152 P CA 0.385 63.384 63.100 -0.169 0.000 0.785 152 P CB 0.793 32.362 31.700 -0.218 0.000 0.923 153 T N -1.742 112.796 114.554 -0.027 0.000 3.587 153 T HA 0.246 4.596 4.350 0.000 0.000 0.221 153 T C 1.430 176.142 174.700 0.019 0.000 0.921 153 T CA 1.366 63.468 62.100 0.003 0.000 1.426 153 T CB -1.411 67.453 68.868 -0.007 0.000 1.340 153 T HN 0.631 nan 8.240 nan 0.000 0.423 154 N N -0.321 118.385 118.700 0.010 0.000 3.524 154 N HA -0.179 4.562 4.740 0.000 0.000 0.225 154 N C 0.218 175.746 175.510 0.031 0.000 0.435 154 N CA 0.975 54.032 53.050 0.011 0.000 2.223 154 N CB -1.683 36.806 38.487 0.002 0.000 1.577 154 N HN 0.977 nan 8.380 nan 0.000 0.345 155 V N 2.562 122.504 119.914 0.047 0.000 2.398 155 V HA 0.738 4.858 4.120 0.000 0.000 0.286 155 V C 0.952 177.082 176.094 0.060 0.000 1.026 155 V CA -0.159 62.175 62.300 0.056 0.000 0.868 155 V CB 0.563 32.428 31.823 0.069 0.000 0.982 155 V HN 1.248 nan 8.190 nan 0.000 0.443 156 K N 2.980 123.409 120.400 0.048 0.000 2.448 156 K HA 0.203 4.524 4.320 0.000 0.000 0.278 156 K C 0.828 177.460 176.600 0.052 0.000 1.009 156 K CA 0.166 56.481 56.287 0.047 0.000 0.995 156 K CB -0.397 32.125 32.500 0.035 0.000 0.917 156 K HN 0.901 nan 8.250 nan 0.000 0.481 157 N N 0.241 118.975 118.700 0.056 0.000 2.741 157 N HA -0.206 4.534 4.740 0.000 0.000 0.250 157 N C 1.126 176.673 175.510 0.061 0.000 1.115 157 N CA 1.480 54.562 53.050 0.053 0.000 0.724 157 N CB -1.905 36.605 38.487 0.039 0.000 1.090 157 N HN 0.993 nan 8.380 nan 0.000 0.558 158 S N -1.661 114.092 115.700 0.089 0.000 2.428 158 S HA -0.023 4.448 4.470 0.000 0.000 0.230 158 S C 0.634 175.285 174.600 0.086 0.000 1.014 158 S CA 0.373 58.638 58.200 0.107 0.000 0.957 158 S CB 0.219 63.516 63.200 0.162 0.000 0.784 158 S HN 0.369 nan 8.310 nan 0.000 0.499 159 E N 1.506 121.761 120.200 0.093 0.000 2.392 159 E HA 0.411 4.761 4.350 0.000 0.000 0.259 159 E C -0.267 176.306 176.600 -0.045 0.000 1.108 159 E CA -0.336 56.069 56.400 0.008 0.000 0.916 159 E CB 0.218 29.974 29.700 0.094 0.000 0.989 159 E HN 0.307 nan 8.360 nan 0.000 0.432 160 L N 1.198 122.352 121.223 -0.115 0.000 2.559 160 L HA 0.063 4.403 4.340 0.000 0.000 0.282 160 L C 0.794 177.650 176.870 -0.022 0.000 1.232 160 L CA 0.373 55.171 54.840 -0.069 0.000 0.885 160 L CB -0.343 41.666 42.059 -0.084 0.000 1.131 160 L HN 0.532 nan 8.230 nan 0.000 0.498 161 K N 3.017 123.410 120.400 -0.011 0.000 2.248 161 K HA 0.598 4.918 4.320 0.000 0.000 0.281 161 K C 0.331 176.933 176.600 0.002 0.000 1.054 161 K CA 0.156 56.444 56.287 0.003 0.000 0.903 161 K CB 0.889 33.391 32.500 0.005 0.000 1.077 161 K HN 1.035 nan 8.250 nan 0.000 0.474 162 G N 0.803 109.609 108.800 0.009 0.000 2.907 162 G HA2 0.208 4.168 3.960 0.000 0.000 0.686 162 G HA3 0.208 4.168 3.960 0.000 0.000 0.686 162 G C 1.017 175.924 174.900 0.010 0.000 1.115 162 G CA 0.173 45.279 45.100 0.009 0.000 0.760 162 G HN 1.390 nan 8.290 nan 0.000 0.620 163 G N 0.378 109.186 108.800 0.014 0.000 2.442 163 G HA2 -0.014 3.946 3.960 0.000 0.000 0.219 163 G HA3 -0.014 3.946 3.960 0.000 0.000 0.219 163 G C 2.076 176.983 174.900 0.012 0.000 1.141 163 G CA 2.131 47.242 45.100 0.018 0.000 0.763 163 G HN 1.268 nan 8.290 nan 0.000 0.554 164 S N 0.687 116.390 115.700 0.005 0.000 2.383 164 S HA 0.067 4.537 4.470 0.000 0.000 0.227 164 S C 2.762 177.360 174.600 -0.003 0.000 1.026 164 S CA 1.076 59.276 58.200 0.001 0.000 0.981 164 S CB -0.254 62.945 63.200 -0.002 0.000 0.818 164 S HN 0.580 nan 8.310 nan 0.000 0.472 165 A N 1.564 124.381 122.820 -0.005 0.000 1.898 165 A HA 0.149 4.469 4.320 0.000 0.000 0.216 165 A C 2.347 179.923 177.584 -0.013 0.000 1.181 165 A CA 1.625 53.654 52.037 -0.013 0.000 0.620 165 A CB -1.101 17.890 19.000 -0.016 0.000 0.819 165 A HN 0.500 nan 8.150 nan 0.000 0.442 166 A N 0.015 122.831 122.820 -0.006 0.000 1.883 166 A HA 0.094 4.414 4.320 0.000 0.000 0.217 166 A C 2.501 180.092 177.584 0.011 0.000 1.186 166 A CA 2.323 54.359 52.037 -0.001 0.000 0.624 166 A CB -1.075 17.938 19.000 0.021 0.000 0.822 166 A HN 1.118 nan 8.150 nan 0.000 0.444 167 A N -0.505 122.323 122.820 0.014 0.000 2.015 167 A HA 0.242 4.562 4.320 0.000 0.000 0.219 167 A C 2.425 180.013 177.584 0.006 0.000 1.163 167 A CA 1.805 53.852 52.037 0.016 0.000 0.646 167 A CB -0.823 18.185 19.000 0.014 0.000 0.806 167 A HN 1.025 nan 8.150 nan 0.000 0.448 168 A N 0.070 122.888 122.820 -0.005 0.000 1.898 168 A HA -0.144 4.176 4.320 0.000 0.000 0.216 168 A C 2.222 179.791 177.584 -0.025 0.000 1.181 168 A CA 1.726 53.752 52.037 -0.019 0.000 0.620 168 A CB -0.443 18.541 19.000 -0.025 0.000 0.819 168 A HN 0.576 nan 8.150 nan 0.000 0.442 169 R N -0.145 120.350 120.500 -0.009 0.000 2.075 169 R HA -0.124 4.216 4.340 0.000 0.000 0.232 169 R C 2.371 178.728 176.300 0.095 0.000 1.126 169 R CA 2.285 58.397 56.100 0.020 0.000 0.963 169 R CB -0.722 29.605 30.300 0.045 0.000 0.858 169 R HN 0.613 nan 8.270 nan 0.000 0.435 170 T N -1.207 113.391 114.554 0.072 0.000 2.684 170 T HA -0.228 4.122 4.350 0.000 0.000 0.267 170 T C 1.760 176.507 174.700 0.079 0.000 1.036 170 T CA 1.571 63.722 62.100 0.086 0.000 1.148 170 T CB -0.473 68.424 68.868 0.047 0.000 0.863 170 T HN 0.501 nan 8.240 nan 0.000 0.436 171 E N 0.668 120.887 120.200 0.032 0.000 2.058 171 E HA -0.171 4.179 4.350 0.000 0.000 0.194 171 E C 2.212 178.803 176.600 -0.015 0.000 0.997 171 E CA 1.313 57.718 56.400 0.009 0.000 0.801 171 E CB -0.313 29.381 29.700 -0.009 0.000 0.746 171 E HN 0.455 nan 8.360 nan 0.000 0.450 172 L N 0.084 121.262 121.223 -0.075 0.000 2.043 172 L HA -0.182 4.158 4.340 0.000 0.000 0.212 172 L C 1.887 178.617 176.870 -0.234 0.000 1.075 172 L CA 1.779 56.495 54.840 -0.207 0.000 0.752 172 L CB -0.428 41.410 42.059 -0.368 0.000 0.891 172 L HN 0.160 nan 8.230 nan 0.000 0.432 173 F N -0.275 119.675 119.950 0.001 0.000 2.789 173 F HA 0.324 4.851 4.527 0.000 0.000 0.300 173 F C 1.931 177.741 175.800 0.016 0.000 1.132 173 F CA 0.637 58.645 58.000 0.013 0.000 1.404 173 F CB 0.022 39.029 39.000 0.013 0.000 1.114 173 F HN 0.248 nan 8.300 nan 0.000 0.584 174 G N -0.963 107.921 108.800 0.140 0.000 2.192 174 G HA2 -0.223 3.737 3.960 0.000 0.000 0.193 174 G HA3 -0.223 3.737 3.960 0.000 0.000 0.193 174 G C 0.644 175.586 174.900 0.071 0.000 0.999 174 G CA 0.217 45.372 45.100 0.093 0.000 0.659 174 G HN 0.346 nan 8.290 nan 0.000 0.503 175 S N -0.752 114.993 115.700 0.076 0.000 2.552 175 S HA 0.765 5.235 4.470 0.000 0.000 0.271 175 S C 0.917 175.534 174.600 0.028 0.000 1.168 175 S CA -0.500 57.724 58.200 0.040 0.000 1.026 175 S CB 0.154 63.376 63.200 0.036 0.000 1.120 175 S HN 0.540 nan 8.310 nan 0.000 0.514 176 L N 2.363 123.598 121.223 0.020 0.000 2.426 176 L HA 0.255 4.595 4.340 0.000 0.000 0.271 176 L C 0.797 177.677 176.870 0.015 0.000 1.169 176 L CA -0.514 54.334 54.840 0.014 0.000 0.836 176 L CB 0.734 42.799 42.059 0.011 0.000 1.112 176 L HN 0.687 nan 8.230 nan 0.000 0.465 177 S N 1.905 117.609 115.700 0.007 0.000 2.655 177 S HA 0.172 4.642 4.470 0.000 0.000 0.265 177 S C 0.892 175.494 174.600 0.003 0.000 1.240 177 S CA -0.678 57.524 58.200 0.003 0.000 0.986 177 S CB 1.449 64.648 63.200 -0.002 0.000 0.985 177 S HN 0.724 nan 8.310 nan 0.000 0.562 178 K N 0.991 121.391 120.400 0.001 0.000 2.063 178 K HA -0.216 4.104 4.320 0.000 0.000 0.208 178 K C 2.447 179.045 176.600 -0.003 0.000 1.048 178 K CA 1.827 58.114 56.287 0.000 0.000 0.928 178 K CB -1.343 31.156 32.500 -0.002 0.000 0.713 178 K HN 0.793 nan 8.250 nan 0.000 0.442 179 N N 1.681 120.378 118.700 -0.005 0.000 2.104 179 N HA -0.205 4.535 4.740 0.000 0.000 0.190 179 N C 1.585 177.091 175.510 -0.007 0.000 1.024 179 N CA 1.886 54.932 53.050 -0.006 0.000 0.853 179 N CB -0.858 37.625 38.487 -0.006 0.000 1.008 179 N HN 0.304 nan 8.380 nan 0.000 0.424 180 D N 0.162 120.559 120.400 -0.006 0.000 2.123 180 D HA -0.057 4.583 4.640 0.000 0.000 0.196 180 D C 1.938 178.231 176.300 -0.012 0.000 0.992 180 D CA 0.789 54.785 54.000 -0.008 0.000 0.833 180 D CB -0.270 40.527 40.800 -0.005 0.000 0.954 180 D HN 0.655 nan 8.370 nan 0.000 0.455 181 I N 0.372 120.936 120.570 -0.010 0.000 2.179 181 I HA -0.233 3.937 4.170 0.000 0.000 0.242 181 I C 2.359 178.463 176.117 -0.021 0.000 1.088 181 I CA 0.425 61.716 61.300 -0.015 0.000 1.357 181 I CB -0.136 37.861 38.000 -0.006 0.000 1.051 181 I HN 0.006 nan 8.210 nan 0.000 0.409 182 L N 1.282 122.495 121.223 -0.016 0.000 2.012 182 L HA -0.132 4.208 4.340 0.000 0.000 0.210 182 L C 2.327 179.185 176.870 -0.019 0.000 1.073 182 L CA 2.363 57.193 54.840 -0.017 0.000 0.748 182 L CB -1.421 40.631 42.059 -0.013 0.000 0.891 182 L HN 0.216 nan 8.230 nan 0.000 0.431 183 G N -1.314 107.476 108.800 -0.016 0.000 2.491 183 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 183 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 183 G C 1.443 176.331 174.900 -0.020 0.000 1.180 183 G CA 0.907 45.997 45.100 -0.016 0.000 0.774 183 G HN 0.586 nan 8.290 nan 0.000 0.562 184 Q N -0.246 119.539 119.800 -0.025 0.000 2.096 184 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 184 Q C 2.671 178.649 176.000 -0.037 0.000 0.982 184 Q CA 1.270 57.053 55.803 -0.032 0.000 0.850 184 Q CB -0.223 28.490 28.738 -0.042 0.000 0.901 184 Q HN 0.560 nan 8.270 nan 0.000 0.422 185 I N 0.205 120.751 120.570 -0.041 0.000 2.353 185 I HA -0.261 3.909 4.170 0.000 0.000 0.248 185 I C 2.549 178.646 176.117 -0.032 0.000 1.119 185 I CA 0.958 62.231 61.300 -0.045 0.000 1.417 185 I CB -0.167 37.804 38.000 -0.048 0.000 1.078 185 I HN 0.272 nan 8.210 nan 0.000 0.421 186 Q N 0.399 120.184 119.800 -0.025 0.000 2.167 186 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 186 Q C 2.496 178.486 176.000 -0.016 0.000 0.970 186 Q CA 1.227 57.019 55.803 -0.018 0.000 0.855 186 Q CB 0.044 28.772 28.738 -0.015 0.000 0.911 186 Q HN 0.212 nan 8.270 nan 0.000 0.438 187 R N -0.958 119.532 120.500 -0.017 0.000 2.193 187 R HA -0.053 4.287 4.340 0.000 0.000 0.229 187 R C 1.726 178.019 176.300 -0.012 0.000 1.110 187 R CA 1.284 57.376 56.100 -0.013 0.000 0.988 187 R CB -0.588 29.704 30.300 -0.013 0.000 0.871 187 R HN 0.313 nan 8.270 nan 0.000 0.458 188 V N 0.074 119.979 119.914 -0.015 0.000 2.581 188 V HA 0.273 4.393 4.120 0.000 0.000 0.240 188 V C 0.205 176.292 176.094 -0.012 0.000 1.054 188 V CA 0.702 62.995 62.300 -0.012 0.000 1.076 188 V CB -0.128 31.686 31.823 -0.015 0.000 0.748 188 V HN 0.371 nan 8.190 nan 0.000 0.474 189 N N 0.749 119.440 118.700 -0.016 0.000 2.800 189 N HA 0.467 5.207 4.740 0.000 0.000 0.240 189 N C 0.684 176.187 175.510 -0.013 0.000 1.096 189 N CA 0.378 53.420 53.050 -0.014 0.000 0.877 189 N CB 1.362 39.838 38.487 -0.018 0.000 1.138 189 N HN 0.277 nan 8.380 nan 0.000 0.509 190 A N 1.558 124.372 122.820 -0.010 0.000 2.178 190 A HA -0.184 4.136 4.320 0.000 0.000 0.218 190 A C 1.809 179.388 177.584 -0.008 0.000 1.157 190 A CA 0.881 52.912 52.037 -0.009 0.000 0.689 190 A CB -0.338 18.658 19.000 -0.007 0.000 0.787 190 A HN 0.648 nan 8.150 nan 0.000 0.465 191 N N 0.075 118.769 118.700 -0.008 0.000 2.453 191 N HA -0.067 4.673 4.740 0.000 0.000 0.183 191 N C 0.339 175.844 175.510 -0.009 0.000 1.041 191 N CA 0.484 53.529 53.050 -0.008 0.000 0.900 191 N CB -0.220 38.262 38.487 -0.007 0.000 0.961 191 N HN 0.326 nan 8.380 nan 0.000 0.443 192 I N 1.334 121.897 120.570 -0.011 0.000 2.416 192 I HA 0.034 4.204 4.170 0.000 0.000 0.288 192 I C 1.076 177.186 176.117 -0.011 0.000 1.051 192 I CA 0.338 61.630 61.300 -0.013 0.000 1.375 192 I CB 1.235 39.225 38.000 -0.017 0.000 1.407 192 I HN 0.051 nan 8.210 nan 0.000 0.516 193 T N 3.777 118.325 114.554 -0.010 0.000 2.954 193 T HA 0.205 4.555 4.350 0.000 0.000 0.252 193 T C 0.509 175.204 174.700 -0.008 0.000 0.983 193 T CA 0.287 62.382 62.100 -0.008 0.000 0.941 193 T CB 0.343 69.206 68.868 -0.007 0.000 1.141 193 T HN 0.648 nan 8.240 nan 0.000 0.500 194 S N 0.099 115.794 115.700 -0.008 0.000 2.638 194 S HA 0.695 5.165 4.470 0.000 0.000 0.274 194 S C -1.703 172.892 174.600 -0.009 0.000 1.157 194 S CA -0.829 57.366 58.200 -0.008 0.000 0.826 194 S CB 1.746 64.943 63.200 -0.006 0.000 1.139 194 S HN 0.227 nan 8.310 nan 0.000 0.474 195 L N 1.707 122.926 121.223 -0.008 0.000 2.325 195 L HA 0.592 4.932 4.340 0.000 0.000 0.281 195 L C -0.988 175.880 176.870 -0.005 0.000 1.004 195 L CA -0.934 53.902 54.840 -0.007 0.000 0.823 195 L CB 1.643 43.698 42.059 -0.007 0.000 1.236 195 L HN 0.359 nan 8.230 nan 0.000 0.415 196 V N 2.967 122.879 119.914 -0.004 0.000 2.465 196 V HA 0.151 4.271 4.120 0.000 0.000 0.279 196 V C 0.548 176.642 176.094 0.000 0.000 1.045 196 V CA -0.611 61.688 62.300 -0.002 0.000 0.938 196 V CB 1.373 33.195 31.823 -0.002 0.000 0.986 196 V HN 0.723 nan 8.190 nan 0.000 0.467 197 N N 2.722 121.423 118.700 0.002 0.000 2.454 197 N HA 0.479 5.219 4.740 0.000 0.000 0.260 197 N C -0.252 175.261 175.510 0.005 0.000 1.218 197 N CA 0.372 53.425 53.050 0.004 0.000 0.904 197 N CB 1.121 39.611 38.487 0.004 0.000 1.065 197 N HN 0.733 nan 8.380 nan 0.000 0.462 213 V N 2.961 122.823 119.914 -0.086 0.000 2.588 213 V HA 0.845 4.965 4.120 0.000 0.000 0.304 213 V C -0.519 175.452 176.094 -0.206 0.000 1.042 213 V CA -0.157 62.062 62.300 -0.135 0.000 0.877 213 V CB 1.788 33.562 31.823 -0.082 0.000 0.996 213 V HN 0.826 nan 8.190 nan 0.000 0.425 214 V N 2.148 121.829 119.914 -0.388 0.000 2.823 214 V HA 0.945 5.065 4.120 0.000 0.000 0.312 214 V C -0.456 175.391 176.094 -0.411 0.000 1.072 214 V CA -0.468 61.585 62.300 -0.412 0.000 0.937 214 V CB 2.042 33.559 31.823 -0.510 0.000 1.013 214 V HN 0.844 nan 8.190 nan 0.000 0.430 215 S N 2.712 118.283 115.700 -0.214 0.000 2.521 215 S HA 0.883 5.353 4.470 0.000 0.000 0.295 215 S C -1.015 173.562 174.600 -0.038 0.000 1.098 215 S CA -0.414 57.708 58.200 -0.129 0.000 0.999 215 S CB 1.584 64.734 63.200 -0.083 0.000 1.034 215 S HN 1.283 nan 8.310 nan 0.000 0.483 216 V N 2.607 122.534 119.914 0.022 0.000 2.789 216 V HA 0.949 5.069 4.120 0.000 0.000 0.311 216 V C -0.086 176.123 176.094 0.192 0.000 1.073 216 V CA -0.752 61.652 62.300 0.172 0.000 0.921 216 V CB 1.468 33.526 31.823 0.391 0.000 1.009 216 V HN 1.129 nan 8.190 nan 0.000 0.426 217 A N 3.156 126.101 122.820 0.208 0.000 2.414 217 A HA 0.891 5.211 4.320 0.000 0.000 0.306 217 A C -1.805 175.917 177.584 0.230 0.000 1.054 217 A CA -0.606 51.525 52.037 0.156 0.000 0.724 217 A CB 1.678 20.729 19.000 0.084 0.000 1.267 217 A HN 1.098 nan 8.150 nan 0.000 0.418 218 Y N 1.104 121.410 120.300 0.009 0.000 2.457 218 Y HA 0.649 5.199 4.550 0.000 0.000 0.343 218 Y C -0.445 175.452 175.900 -0.005 0.000 0.994 218 Y CA -0.279 57.825 58.100 0.008 0.000 1.031 218 Y CB 1.941 40.358 38.460 -0.071 0.000 1.246 218 Y HN 1.139 nan 8.280 nan 0.000 0.449 219 A N 6.047 128.419 122.820 -0.746 0.000 2.437 219 A HA 0.653 4.973 4.320 0.000 0.000 0.293 219 A C -2.611 174.606 177.584 -0.612 0.000 1.038 219 A CA -0.550 51.224 52.037 -0.437 0.000 0.708 219 A CB 1.337 20.299 19.000 -0.064 0.000 1.251 219 A HN 0.764 nan 8.150 nan 0.000 0.409 220 L N 2.366 123.368 121.223 -0.367 0.000 2.356 220 L HA 0.940 5.280 4.340 0.000 0.000 0.277 220 L C 0.132 176.713 176.870 -0.482 0.000 0.996 220 L CA 0.523 55.202 54.840 -0.268 0.000 0.822 220 L CB 1.743 43.830 42.059 0.045 0.000 1.256 220 L HN 1.185 nan 8.230 nan 0.000 0.413 221 G N 4.417 112.742 108.800 -0.792 0.000 2.645 221 G HA2 0.473 4.433 3.960 0.000 0.000 0.292 221 G HA3 0.473 4.433 3.960 0.000 0.000 0.292 221 G C -1.618 173.111 174.900 -0.286 0.000 1.415 221 G CA -0.769 43.830 45.100 -0.836 0.000 0.785 221 G HN 0.544 nan 8.290 nan 0.000 0.483 222 I N 1.735 122.350 120.570 0.076 0.000 2.297 222 I HA 0.473 4.643 4.170 0.000 0.000 0.291 222 I C 0.870 177.230 176.117 0.404 0.000 1.033 222 I CA -0.561 60.874 61.300 0.225 0.000 1.253 222 I CB 1.382 39.493 38.000 0.185 0.000 1.396 222 I HN 0.580 nan 8.210 nan 0.000 0.476 223 A N 5.186 128.239 122.820 0.389 0.000 2.371 223 A HA 0.174 4.494 4.320 0.000 0.000 0.257 223 A C 0.323 177.994 177.584 0.145 0.000 1.089 223 A CA -0.370 51.835 52.037 0.281 0.000 0.794 223 A CB 0.111 19.237 19.000 0.209 0.000 1.029 223 A HN 0.801 nan 8.150 nan 0.000 0.488 224 N N 0.624 119.369 118.700 0.076 0.000 2.131 224 N HA 0.187 4.927 4.740 0.000 0.000 0.276 224 N C 1.300 176.841 175.510 0.051 0.000 1.295 224 N CA 2.235 55.317 53.050 0.054 0.000 0.818 224 N CB 0.089 38.584 38.487 0.014 0.000 1.049 224 N HN 1.476 nan 8.380 nan 0.000 0.484 225 G N 1.617 110.449 108.800 0.054 0.000 2.217 225 G HA2 -0.287 3.673 3.960 0.000 0.000 0.246 225 G HA3 -0.287 3.673 3.960 0.000 0.000 0.246 225 G C 0.022 174.946 174.900 0.040 0.000 0.990 225 G CA 0.234 45.358 45.100 0.040 0.000 0.627 225 G HN 0.668 nan 8.290 nan 0.000 0.522 226 Q N 1.062 120.896 119.800 0.058 0.000 2.368 226 Q HA 0.517 4.857 4.340 0.000 0.000 0.237 226 Q C 0.675 176.692 176.000 0.028 0.000 0.987 226 Q CA 0.648 56.480 55.803 0.048 0.000 0.896 226 Q CB 0.867 29.650 28.738 0.075 0.000 1.241 226 Q HN 0.538 nan 8.270 nan 0.000 0.485 227 T N -1.765 112.787 114.554 -0.004 0.000 2.945 227 T HA 0.714 5.064 4.350 0.000 0.000 0.286 227 T C -0.170 174.490 174.700 -0.066 0.000 1.025 227 T CA -0.785 61.294 62.100 -0.035 0.000 1.039 227 T CB 0.773 69.610 68.868 -0.052 0.000 1.068 227 T HN 0.393 nan 8.240 nan 0.000 0.497 228 I N 1.479 121.995 120.570 -0.091 0.000 2.406 228 I HA 0.369 4.539 4.170 0.000 0.000 0.290 228 I C -0.184 175.839 176.117 -0.156 0.000 0.999 228 I CA -0.672 60.554 61.300 -0.124 0.000 1.124 228 I CB 1.759 39.696 38.000 -0.105 0.000 1.289 228 I HN 0.708 nan 8.210 nan 0.000 0.441 229 E N 5.893 125.978 120.200 -0.191 0.000 2.186 229 E HA 0.591 4.941 4.350 0.000 0.000 0.255 229 E C -0.887 175.533 176.600 -0.300 0.000 0.881 229 E CA -0.669 55.606 56.400 -0.208 0.000 0.752 229 E CB 2.027 31.622 29.700 -0.174 0.000 1.176 229 E HN 0.650 nan 8.360 nan 0.000 0.421 230 A N 2.773 125.354 122.820 -0.398 0.000 2.290 230 A HA 0.569 4.889 4.320 0.000 0.000 0.310 230 A C -0.191 177.068 177.584 -0.542 0.000 1.202 230 A CA -0.413 51.230 52.037 -0.657 0.000 0.837 230 A CB 0.941 19.264 19.000 -1.129 0.000 1.139 230 A HN 0.445 nan 8.150 nan 0.000 0.509 231 T N 2.930 117.145 114.554 -0.565 0.000 2.815 231 T HA 0.497 4.847 4.350 0.000 0.000 0.289 231 T C -0.787 173.658 174.700 -0.425 0.000 1.000 231 T CA 0.056 61.947 62.100 -0.348 0.000 0.958 231 T CB 0.015 68.761 68.868 -0.202 0.000 0.944 231 T HN 0.361 nan 8.240 nan 0.000 0.442 232 F N 3.258 123.125 119.950 -0.139 0.000 2.396 232 F HA 0.275 4.802 4.527 0.000 0.000 0.343 232 F C 1.704 177.468 175.800 -0.060 0.000 1.104 232 F CA -0.996 56.943 58.000 -0.102 0.000 1.161 232 F CB 0.846 39.788 39.000 -0.097 0.000 1.146 232 F HN 0.523 nan 8.300 nan 0.000 0.522 233 N N 0.500 119.266 118.700 0.111 0.000 2.398 233 N HA 0.165 4.905 4.740 0.000 0.000 0.188 233 N C -0.126 175.427 175.510 0.072 0.000 1.122 233 N CA 0.492 53.578 53.050 0.061 0.000 0.866 233 N CB -0.115 38.394 38.487 0.037 0.000 0.970 233 N HN 0.680 nan 8.380 nan 0.000 0.462 234 Q N -0.510 119.354 119.800 0.106 0.000 2.435 234 Q HA 0.790 5.130 4.340 0.000 0.000 0.282 234 Q C -1.043 174.988 176.000 0.052 0.000 1.020 234 Q CA -0.640 55.202 55.803 0.065 0.000 0.820 234 Q CB 0.711 nan 28.738 nan 0.000 1.436 234 Q HN 0.513 nan 8.270 nan 0.000 0.395 235 A N 0.572 123.397 122.820 0.008 0.000 2.498 235 A HA 0.632 4.953 4.320 0.000 0.000 0.239 235 A C 0.672 178.200 177.584 -0.094 0.000 1.068 235 A CA 0.646 52.659 52.037 -0.041 0.000 0.766 235 A CB -0.452 18.527 19.000 -0.035 0.000 1.003 235 A HN 2.156 nan 8.150 nan 0.000 0.497 236 V N -0.144 119.645 119.914 -0.207 0.000 3.114 236 V HA 0.906 5.026 4.120 0.000 0.000 0.308 236 V C 0.018 175.971 176.094 -0.235 0.000 1.168 236 V CA -0.039 62.108 62.300 -0.254 0.000 1.015 236 V CB 1.311 32.850 31.823 -0.472 0.000 1.050 236 V HN 1.404 nan 8.190 nan 0.000 0.433 237 T N -1.756 112.703 114.554 -0.158 0.000 2.893 237 T HA 0.638 4.988 4.350 0.000 0.000 0.279 237 T C 1.254 175.900 174.700 -0.090 0.000 0.991 237 T CA 0.316 62.352 62.100 -0.107 0.000 0.950 237 T CB 0.935 69.768 68.868 -0.059 0.000 1.223 237 T HN 1.643 nan 8.240 nan 0.000 0.585 238 T N -0.773 113.755 114.554 -0.044 0.000 3.051 238 T HA 0.229 4.579 4.350 0.000 0.000 0.269 238 T C 2.311 177.016 174.700 0.007 0.000 1.127 238 T CA 1.967 64.063 62.100 -0.006 0.000 1.107 238 T CB -1.237 nan 68.868 nan 0.000 0.898 238 T HN 0.894 nan 8.240 nan 0.000 0.517 239 S N 0.930 116.626 115.700 -0.006 0.000 2.383 239 S HA 0.137 4.607 4.470 0.000 0.000 0.227 239 S C 1.507 176.118 174.600 0.018 0.000 1.026 239 S CA 1.107 59.309 58.200 0.004 0.000 0.981 239 S CB -0.554 nan 63.200 nan 0.000 0.818 239 S HN 0.443 nan 8.310 nan 0.000 0.472 240 T N 2.460 117.024 114.554 0.017 0.000 2.867 240 T HA 0.479 4.829 4.350 0.000 0.000 0.297 240 T C 0.185 174.957 174.700 0.120 0.000 0.989 240 T CA 0.411 62.546 62.100 0.058 0.000 1.159 240 T CB 0.818 69.708 68.868 0.036 0.000 0.928 240 T HN 0.611 nan 8.240 nan 0.000 0.538 241 Q N 4.730 124.591 119.800 0.102 0.000 2.360 241 Q HA 0.414 4.754 4.340 0.000 0.000 0.254 241 Q C -0.181 175.910 176.000 0.152 0.000 0.975 241 Q CA -1.035 54.812 55.803 0.074 0.000 0.912 241 Q CB 0.524 29.264 28.738 0.003 0.000 1.212 241 Q HN 0.857 nan 8.270 nan 0.000 0.452 242 W N 0.710 122.084 121.300 0.123 0.000 2.449 242 W HA 0.820 5.480 4.660 0.000 0.000 0.331 242 W C -1.010 175.561 176.519 0.087 0.000 1.119 242 W CA -1.140 56.288 57.345 0.138 0.000 1.240 242 W CB 0.890 30.503 29.460 0.255 0.000 1.251 242 W HN 0.473 nan 8.180 nan 0.000 0.576 243 S N 1.316 117.181 115.700 0.275 0.000 2.575 243 S HA 0.655 5.125 4.470 0.000 0.000 0.278 243 S C -0.957 173.788 174.600 0.241 0.000 1.139 243 S CA -0.628 57.641 58.200 0.114 0.000 0.954 243 S CB 1.602 64.796 63.200 -0.009 0.000 1.054 243 S HN 0.708 nan 8.310 nan 0.000 0.483 244 A N 4.097 127.089 122.820 0.287 0.000 2.646 244 A HA 0.690 5.010 4.320 0.000 0.000 0.312 244 A C -2.994 174.745 177.584 0.259 0.000 1.245 244 A CA -1.525 50.701 52.037 0.315 0.000 0.755 244 A CB 0.079 19.300 19.000 0.367 0.000 1.132 244 A HN 0.482 nan 8.150 nan 0.000 0.458 245 P HA 0.297 nan 4.420 nan 0.000 0.268 245 P C -0.655 176.768 177.300 0.206 0.000 1.204 245 P CA -0.107 63.108 63.100 0.192 0.000 0.768 245 P CB 0.718 32.530 31.700 0.186 0.000 0.842 246 L N 4.068 125.393 121.223 0.171 0.000 2.298 246 L HA 0.416 4.757 4.340 0.000 0.000 0.284 246 L C -0.742 176.199 176.870 0.118 0.000 1.013 246 L CA -0.225 54.701 54.840 0.144 0.000 0.824 246 L CB 0.466 42.603 42.059 0.129 0.000 1.221 246 L HN 0.199 nan 8.230 nan 0.000 0.418 247 N N 4.794 123.559 118.700 0.109 0.000 2.437 247 N HA 0.371 5.111 4.740 0.000 0.000 0.259 247 N C -1.069 174.469 175.510 0.048 0.000 0.983 247 N CA -0.294 52.798 53.050 0.069 0.000 0.937 247 N CB 2.153 40.669 38.487 0.048 0.000 1.122 247 N HN 0.355 nan 8.380 nan 0.000 0.499 248 V N 1.131 121.044 119.914 -0.002 0.000 2.394 248 V HA 0.646 4.766 4.120 0.000 0.000 0.282 248 V C 0.298 176.256 176.094 -0.227 0.000 1.031 248 V CA -0.961 61.243 62.300 -0.160 0.000 0.881 248 V CB 1.185 32.930 31.823 -0.130 0.000 0.982 248 V HN 0.691 nan 8.190 nan 0.000 0.451 249 A N 5.809 128.428 122.820 -0.335 0.000 2.303 249 A HA 0.820 5.140 4.320 0.000 0.000 0.320 249 A C -0.712 176.615 177.584 -0.429 0.000 1.192 249 A CA -0.484 51.372 52.037 -0.301 0.000 0.821 249 A CB 0.804 19.663 19.000 -0.234 0.000 1.188 249 A HN 0.909 nan 8.150 nan 0.000 0.492 250 I N 2.649 122.957 120.570 -0.437 0.000 2.362 250 I HA 0.458 4.628 4.170 0.000 0.000 0.289 250 I C -0.662 175.116 176.117 -0.564 0.000 0.994 250 I CA 0.036 60.952 61.300 -0.641 0.000 1.158 250 I CB 1.515 38.986 38.000 -0.883 0.000 1.315 250 I HN 0.560 nan 8.210 nan 0.000 0.451 251 T N 6.969 121.172 114.554 -0.584 0.000 2.770 251 T HA 0.428 4.778 4.350 0.000 0.000 0.283 251 T C -0.975 173.335 174.700 -0.651 0.000 0.988 251 T CA -0.086 61.699 62.100 -0.527 0.000 0.957 251 T CB 0.422 69.007 68.868 -0.472 0.000 0.930 251 T HN 0.285 nan 8.240 nan 0.000 0.443 252 Y N 2.377 122.415 120.300 -0.436 0.000 2.341 252 Y HA 0.457 5.007 4.550 0.000 0.000 0.340 252 Y C 0.217 175.856 175.900 -0.435 0.000 0.997 252 Y CA -0.994 56.903 58.100 -0.338 0.000 1.149 252 Y CB 0.543 38.870 38.460 -0.221 0.000 1.171 252 Y HN 0.594 nan 8.280 nan 0.000 0.494 253 Y N 0.000 120.229 120.300 -0.118 0.000 2.660 253 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 253 Y CA 0.000 58.030 58.100 -0.117 0.000 1.940 253 Y CB 0.000 38.339 38.460 -0.202 0.000 1.050 253 Y HN 0.000 nan 8.280 nan 0.000 0.758