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 3gpt_1_2 DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKK GVILGADLRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYDNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AXGVERL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.732 174.700 0.054 0.000 1.109 1 T CA 0.000 62.128 62.100 0.046 0.000 1.349 1 T CB 0.000 68.892 68.868 0.040 0.000 0.612 2 S N 2.423 118.149 115.700 0.044 0.000 2.733 2 S HA 0.771 5.241 4.470 0.000 0.000 0.294 2 S C -0.591 174.023 174.600 0.024 0.000 1.149 2 S CA -0.818 57.406 58.200 0.041 0.000 1.034 2 S CB 0.477 63.706 63.200 0.048 0.000 1.015 2 S HN 0.755 nan 8.310 nan 0.000 0.486 3 I N 0.776 121.358 120.570 0.019 0.000 2.802 3 I HA 0.839 5.009 4.170 0.000 0.000 0.298 3 I C -0.904 175.219 176.117 0.011 0.000 1.176 3 I CA -1.241 60.070 61.300 0.018 0.000 1.025 3 I CB 2.205 40.221 38.000 0.027 0.000 1.243 3 I HN 0.724 nan 8.210 nan 0.000 0.424 4 M N 3.503 123.115 119.600 0.020 0.000 2.603 4 M HA 0.934 5.414 4.480 0.000 0.000 0.275 4 M C -2.001 174.339 176.300 0.066 0.000 1.226 4 M CA -0.659 54.662 55.300 0.035 0.000 0.870 4 M CB 2.410 35.028 32.600 0.030 0.000 1.716 4 M HN 0.825 nan 8.290 nan 0.000 0.482 5 A N 1.601 124.479 122.820 0.096 0.000 2.398 5 A HA 0.817 5.137 4.320 0.000 0.000 0.301 5 A C -1.435 176.265 177.584 0.192 0.000 1.041 5 A CA -0.721 51.390 52.037 0.123 0.000 0.711 5 A CB 1.910 20.968 19.000 0.096 0.000 1.240 5 A HN 0.758 nan 8.150 nan 0.000 0.420 6 V N 2.226 122.283 119.914 0.238 0.000 2.525 6 V HA 0.567 4.687 4.120 0.000 0.000 0.299 6 V C 0.451 176.768 176.094 0.371 0.000 1.034 6 V CA -0.294 62.204 62.300 0.330 0.000 0.863 6 V CB 1.686 33.755 31.823 0.409 0.000 0.999 6 V HN 1.092 nan 8.190 nan 0.000 0.423 7 T N 2.501 117.266 114.554 0.351 0.000 2.910 7 T HA 0.782 5.132 4.350 0.000 0.000 0.293 7 T C -0.547 174.417 174.700 0.440 0.000 1.015 7 T CA -0.234 62.063 62.100 0.328 0.000 1.094 7 T CB 1.068 70.054 68.868 0.198 0.000 0.968 7 T HN 0.779 nan 8.240 nan 0.000 0.521 8 F N -1.116 118.907 119.950 0.121 0.000 2.869 8 F HA 0.607 5.134 4.527 0.000 0.000 0.325 8 F C -0.125 175.706 175.800 0.051 0.000 1.184 8 F CA -1.929 56.110 58.000 0.066 0.000 0.951 8 F CB 1.349 40.374 39.000 0.041 0.000 1.421 8 F HN 0.634 nan 8.300 nan 0.000 0.501 9 K N 2.388 122.810 120.400 0.037 0.000 2.264 9 K HA -0.127 4.193 4.320 0.000 0.000 0.262 9 K C 0.811 177.226 176.600 -0.308 0.000 1.247 9 K CA 0.091 56.328 56.287 -0.083 0.000 1.248 9 K CB 0.217 32.754 32.500 0.063 0.000 0.825 9 K HN 0.657 nan 8.250 nan 0.000 0.468 10 K N 3.616 123.945 120.400 -0.119 0.000 3.032 10 K HA -0.147 4.173 4.320 0.000 0.000 0.233 10 K C 0.229 176.779 176.600 -0.084 0.000 0.779 10 K CA 0.996 57.241 56.287 -0.070 0.000 0.962 10 K CB -0.649 31.827 32.500 -0.041 0.000 0.823 10 K HN 0.786 nan 8.250 nan 0.000 0.444 11 G N -1.123 107.082 108.800 -0.991 0.000 3.088 11 G HA2 0.396 4.356 3.960 0.000 0.000 0.197 11 G HA3 0.396 4.356 3.960 0.000 0.000 0.197 11 G C -0.829 173.931 174.900 -0.233 0.000 1.611 11 G CA 0.115 45.002 45.100 -0.354 0.000 0.771 11 G HN 0.190 nan 8.290 nan 0.000 0.789 12 V N -0.005 119.977 119.914 0.114 0.000 3.098 12 V HA 0.613 4.733 4.120 0.000 0.000 0.294 12 V C -1.785 174.537 176.094 0.380 0.000 1.351 12 V CA -0.799 61.719 62.300 0.363 0.000 0.999 12 V CB 2.041 34.001 31.823 0.229 0.000 1.104 12 V HN 0.512 nan 8.190 nan 0.000 0.438 13 I N 5.597 126.354 120.570 0.311 0.000 2.545 13 I HA 0.523 4.693 4.170 0.000 0.000 0.292 13 I C -1.262 174.913 176.117 0.096 0.000 1.040 13 I CA -0.804 60.578 61.300 0.137 0.000 1.068 13 I CB 1.935 39.959 38.000 0.041 0.000 1.251 13 I HN 0.367 nan 8.210 nan 0.000 0.424 14 L N 4.601 125.844 121.223 0.033 0.000 2.325 14 L HA 0.857 5.197 4.340 0.000 0.000 0.278 14 L C 0.393 177.274 176.870 0.018 0.000 1.023 14 L CA -0.012 54.855 54.840 0.044 0.000 0.811 14 L CB 1.774 43.866 42.059 0.054 0.000 1.249 14 L HN 0.715 nan 8.230 nan 0.000 0.431 15 G N 0.695 109.513 108.800 0.029 0.000 2.660 15 G HA2 0.906 4.866 3.960 0.000 0.000 0.294 15 G HA3 0.906 4.866 3.960 0.000 0.000 0.294 15 G C -1.931 172.980 174.900 0.018 0.000 1.369 15 G CA -0.200 44.906 45.100 0.011 0.000 0.912 15 G HN 0.855 nan 8.290 nan 0.000 0.479 16 A N 0.810 123.637 122.820 0.012 0.000 2.597 16 A HA 0.644 4.964 4.320 0.000 0.000 0.292 16 A C -1.221 176.367 177.584 0.007 0.000 1.057 16 A CA -0.621 51.426 52.037 0.017 0.000 0.674 16 A CB 1.284 20.306 19.000 0.037 0.000 1.278 16 A HN 0.994 nan 8.150 nan 0.000 0.416 17 D N 0.799 121.203 120.400 0.007 0.000 2.302 17 D HA 0.581 5.221 4.640 0.000 0.000 0.248 17 D C 0.882 177.185 176.300 0.005 0.000 1.094 17 D CA 0.405 54.404 54.000 -0.002 0.000 0.897 17 D CB 1.591 42.391 40.800 -0.001 0.000 1.200 17 D HN 0.894 nan 8.370 nan 0.000 0.429 18 L N -0.114 121.033 121.223 -0.126 0.000 1.985 18 L HA -0.137 4.203 4.340 0.000 0.000 0.500 18 L C 0.396 177.241 176.870 -0.042 0.000 0.806 18 L CA 0.379 55.140 54.840 -0.132 0.000 3.284 18 L CB -0.940 40.895 42.059 -0.374 0.000 0.688 18 L HN 0.833 nan 8.230 nan 0.000 0.790 19 R N 0.456 120.950 120.500 -0.010 0.000 8.029 19 R HA 0.205 4.545 4.340 0.000 0.000 0.243 19 R C -1.471 174.821 176.300 -0.013 0.000 0.840 19 R CA 0.587 56.673 56.100 -0.023 0.000 1.956 19 R CB -0.104 30.181 30.300 -0.026 0.000 1.141 19 R HN 0.396 nan 8.270 nan 0.000 0.963 20 T N 0.930 115.468 114.554 -0.027 0.000 2.841 20 T HA 0.671 5.021 4.350 0.000 0.000 0.285 20 T C -0.069 174.612 174.700 -0.032 0.000 0.991 20 T CA -0.079 62.013 62.100 -0.012 0.000 0.966 20 T CB 1.803 70.671 68.868 -0.000 0.000 0.962 20 T HN 0.657 nan 8.240 nan 0.000 0.438 21 T N -0.791 113.758 114.554 -0.008 0.000 2.942 21 T HA 0.796 5.146 4.350 0.000 0.000 0.289 21 T C -0.250 174.475 174.700 0.042 0.000 1.044 21 T CA -0.902 61.196 62.100 -0.003 0.000 1.023 21 T CB 1.680 70.553 68.868 0.008 0.000 1.123 21 T HN 0.904 nan 8.240 nan 0.000 0.512 22 T N -1.040 113.563 114.554 0.082 0.000 3.133 22 T HA 0.662 5.012 4.350 0.000 0.000 0.368 22 T C 0.841 175.611 174.700 0.115 0.000 1.190 22 T CA -0.174 61.988 62.100 0.104 0.000 1.282 22 T CB 0.235 69.189 68.868 0.143 0.000 1.042 22 T HN 1.804 nan 8.240 nan 0.000 0.536 23 G N 2.707 111.555 108.800 0.080 0.000 2.527 23 G HA2 -0.020 3.940 3.960 0.000 0.000 0.262 23 G HA3 -0.020 3.940 3.960 0.000 0.000 0.262 23 G C 0.912 175.859 174.900 0.079 0.000 1.153 23 G CA 0.018 45.163 45.100 0.075 0.000 0.954 23 G HN 1.621 nan 8.290 nan 0.000 0.552 24 A N -0.885 121.992 122.820 0.094 0.000 2.308 24 A HA 0.600 4.920 4.320 0.000 0.000 0.217 24 A C 0.627 178.280 177.584 0.115 0.000 1.216 24 A CA 1.139 53.226 52.037 0.084 0.000 0.864 24 A CB -0.011 19.032 19.000 0.073 0.000 0.902 24 A HN 1.512 nan 8.150 nan 0.000 0.499 25 Y N 0.965 121.273 120.300 0.013 0.000 2.304 25 Y HA 0.470 5.020 4.550 0.000 0.000 0.328 25 Y C 0.009 175.915 175.900 0.012 0.000 1.123 25 Y CA -1.440 56.666 58.100 0.010 0.000 1.218 25 Y CB 0.510 38.975 38.460 0.009 0.000 1.207 25 Y HN 0.136 nan 8.280 nan 0.000 0.495 26 I N 7.681 127.799 120.570 -0.754 0.000 2.294 26 I HA 0.143 4.313 4.170 0.000 0.000 0.295 26 I C 1.018 176.624 176.117 -0.852 0.000 1.098 26 I CA 0.109 61.060 61.300 -0.580 0.000 1.277 26 I CB 0.503 38.276 38.000 -0.379 0.000 1.434 26 I HN 0.901 nan 8.210 nan 0.000 0.498 27 A N 5.793 128.361 122.820 -0.420 0.000 1.930 27 A HA -0.102 4.218 4.320 0.000 0.000 0.217 27 A C 1.003 178.525 177.584 -0.104 0.000 1.175 27 A CA 1.337 53.283 52.037 -0.151 0.000 0.627 27 A CB -0.131 18.895 19.000 0.043 0.000 0.815 27 A HN 0.701 nan 8.150 nan 0.000 0.443 28 N N -1.340 117.295 118.700 -0.109 0.000 2.397 28 N HA 0.240 4.980 4.740 0.000 0.000 0.291 28 N C 0.116 175.583 175.510 -0.073 0.000 1.065 28 N CA -0.484 52.528 53.050 -0.063 0.000 0.884 28 N CB 1.316 39.791 38.487 -0.020 0.000 1.551 28 N HN 0.315 nan 8.380 nan 0.000 0.487 29 R N 1.334 121.794 120.500 -0.067 0.000 2.362 29 R HA 0.219 4.559 4.340 0.000 0.000 0.227 29 R C 0.166 176.445 176.300 -0.034 0.000 0.905 29 R CA 0.245 56.309 56.100 -0.059 0.000 1.067 29 R CB -0.078 30.180 30.300 -0.069 0.000 1.078 29 R HN 0.194 nan 8.270 nan 0.000 0.516 30 V N -1.756 118.146 119.914 -0.020 0.000 2.838 30 V HA 0.318 4.438 4.120 0.000 0.000 0.363 30 V C -0.233 175.864 176.094 0.006 0.000 1.324 30 V CA -0.748 61.548 62.300 -0.007 0.000 1.220 30 V CB 0.324 32.145 31.823 -0.004 0.000 1.328 30 V HN 0.022 nan 8.190 nan 0.000 0.595 31 T N 1.838 116.395 114.554 0.005 0.000 2.926 31 T HA 0.234 4.584 4.350 0.000 0.000 0.307 31 T C -0.221 174.499 174.700 0.033 0.000 1.059 31 T CA 0.758 62.869 62.100 0.019 0.000 1.122 31 T CB 1.087 69.965 68.868 0.016 0.000 0.972 31 T HN 0.638 nan 8.240 nan 0.000 0.545 32 D N 1.102 121.531 120.400 0.048 0.000 2.472 32 D HA 0.228 4.868 4.640 0.000 0.000 0.234 32 D C 0.528 176.877 176.300 0.083 0.000 1.088 32 D CA -0.594 53.449 54.000 0.071 0.000 0.882 32 D CB 0.585 41.437 40.800 0.086 0.000 1.037 32 D HN 0.368 nan 8.370 nan 0.000 0.520 33 K N 2.375 122.824 120.400 0.081 0.000 2.444 33 K HA 0.180 4.500 4.320 0.000 0.000 0.193 33 K C 0.297 176.970 176.600 0.122 0.000 1.024 33 K CA 0.147 56.485 56.287 0.085 0.000 1.077 33 K CB 0.492 33.030 32.500 0.064 0.000 0.833 33 K HN 0.349 nan 8.250 nan 0.000 0.517 34 L N 1.839 123.164 121.223 0.169 0.000 2.262 34 L HA 0.230 4.570 4.340 0.000 0.000 0.288 34 L C -0.356 176.727 176.870 0.353 0.000 1.035 34 L CA -0.345 54.663 54.840 0.280 0.000 0.820 34 L CB 1.308 43.534 42.059 0.279 0.000 1.204 34 L HN -0.088 nan 8.230 nan 0.000 0.424 35 T N 2.776 117.491 114.554 0.268 0.000 2.829 35 T HA 0.353 4.703 4.350 0.000 0.000 0.280 35 T C -0.138 174.419 174.700 -0.238 0.000 0.999 35 T CA -0.640 61.485 62.100 0.042 0.000 0.983 35 T CB 2.096 70.997 68.868 0.055 0.000 0.968 35 T HN 0.406 nan 8.240 nan 0.000 0.446 36 R N 2.522 122.542 120.500 -0.798 0.000 2.234 36 R HA 0.358 4.698 4.340 0.000 0.000 0.324 36 R C 0.829 176.845 176.300 -0.475 0.000 1.054 36 R CA -0.111 55.237 56.100 -1.254 0.000 0.912 36 R CB 0.588 29.955 30.300 -1.555 0.000 1.030 36 R HN 0.606 nan 8.270 nan 0.000 0.455 37 V N 0.337 120.096 119.914 -0.259 0.000 3.635 37 V HA 0.314 4.434 4.120 0.000 0.000 0.266 37 V C -0.045 176.084 176.094 0.057 0.000 1.316 37 V CA 0.146 62.425 62.300 -0.035 0.000 1.060 37 V CB -0.236 31.649 31.823 0.104 0.000 0.820 37 V HN 0.797 nan 8.190 nan 0.000 0.447 38 H N -0.887 118.116 119.070 -0.112 0.000 3.003 38 H HA 0.337 4.893 4.556 0.000 0.000 0.327 38 H C 0.245 175.592 175.328 0.031 0.000 1.353 38 H CA -0.141 55.893 56.048 -0.023 0.000 1.142 38 H CB 1.419 31.199 29.762 0.032 0.000 1.864 38 H HN -0.084 nan 8.280 nan 0.000 0.529 39 D N 1.364 121.540 120.400 -0.373 0.000 2.154 39 D HA -0.174 4.466 4.640 0.000 0.000 0.190 39 D C 0.112 176.562 176.300 0.249 0.000 1.003 39 D CA 1.651 55.604 54.000 -0.078 0.000 0.849 39 D CB 0.255 40.941 40.800 -0.191 0.000 0.942 39 D HN 0.357 nan 8.370 nan 0.000 0.446 40 K N -0.236 120.331 120.400 0.279 0.000 2.896 40 K HA 0.379 4.699 4.320 0.000 0.000 0.210 40 K C -0.425 176.438 176.600 0.438 0.000 1.116 40 K CA -0.070 56.453 56.287 0.393 0.000 1.050 40 K CB 1.176 33.874 32.500 0.329 0.000 0.812 40 K HN 0.060 nan 8.250 nan 0.000 0.462 41 I N 0.770 121.641 120.570 0.501 0.000 2.531 41 I HA 0.337 4.507 4.170 0.000 0.000 0.283 41 I C -1.184 175.196 176.117 0.437 0.000 1.083 41 I CA -0.784 60.766 61.300 0.416 0.000 1.071 41 I CB 0.917 39.090 38.000 0.287 0.000 1.210 41 I HN 0.022 nan 8.210 nan 0.000 0.450 42 W N 5.676 127.067 121.300 0.153 0.000 2.958 42 W HA 0.751 5.411 4.660 0.000 0.000 0.339 42 W C -0.209 176.369 176.519 0.099 0.000 1.174 42 W CA -0.689 56.737 57.345 0.135 0.000 1.064 42 W CB 1.391 30.916 29.460 0.108 0.000 1.471 42 W HN 0.571 nan 8.180 nan 0.000 0.599 43 C N -0.792 118.692 119.300 0.307 0.000 3.090 43 C HA 0.854 5.314 4.460 0.000 0.000 0.305 43 C C -0.791 174.273 174.990 0.124 0.000 1.292 43 C CA -1.113 57.967 59.018 0.104 0.000 1.482 43 C CB 0.764 28.447 27.740 -0.095 0.000 1.897 43 C HN 0.629 nan 8.230 nan 0.000 0.469 44 C N 2.114 121.440 119.300 0.044 0.000 2.351 44 C HA 0.744 5.204 4.460 0.000 0.000 0.326 44 C C 0.300 175.304 174.990 0.023 0.000 1.272 44 C CA -0.339 58.714 59.018 0.057 0.000 1.650 44 C CB 0.190 27.957 27.740 0.045 0.000 2.257 44 C HN 0.939 nan 8.230 nan 0.000 0.505 45 R N 2.047 122.576 120.500 0.049 0.000 2.393 45 R HA 0.691 5.031 4.340 0.000 0.000 0.310 45 R C -0.268 176.057 176.300 0.043 0.000 0.968 45 R CA 0.055 56.182 56.100 0.046 0.000 0.867 45 R CB 1.774 32.116 30.300 0.070 0.000 1.124 45 R HN 0.909 nan 8.270 nan 0.000 0.450 46 S N 0.634 116.356 115.700 0.038 0.000 2.588 46 S HA 0.869 5.339 4.470 0.000 0.000 0.275 46 S C 0.197 174.822 174.600 0.040 0.000 1.130 46 S CA -0.054 58.169 58.200 0.037 0.000 0.855 46 S CB 2.405 65.624 63.200 0.032 0.000 1.116 46 S HN 0.924 nan 8.310 nan 0.000 0.472 47 G N 1.540 110.364 108.800 0.039 0.000 2.601 47 G HA2 -0.022 3.938 3.960 0.000 0.000 0.224 47 G HA3 -0.022 3.938 3.960 0.000 0.000 0.224 47 G C 0.017 174.941 174.900 0.040 0.000 1.171 47 G CA -0.084 45.039 45.100 0.039 0.000 1.009 47 G HN 2.026 nan 8.290 nan 0.000 0.589 48 S N 1.324 117.049 115.700 0.042 0.000 2.505 48 S HA 0.602 5.072 4.470 0.000 0.000 0.276 48 S C 1.599 176.225 174.600 0.044 0.000 1.274 48 S CA 0.622 58.846 58.200 0.040 0.000 1.053 48 S CB 1.116 64.339 63.200 0.038 0.000 0.919 48 S HN 2.048 nan 8.310 nan 0.000 0.490 49 A N 5.479 128.324 122.820 0.041 0.000 1.898 49 A HA 0.163 4.483 4.320 0.000 0.000 0.216 49 A C 2.372 179.981 177.584 0.043 0.000 1.181 49 A CA 1.630 53.692 52.037 0.043 0.000 0.620 49 A CB -1.383 17.640 19.000 0.038 0.000 0.819 49 A HN 1.226 nan 8.150 nan 0.000 0.442 50 A N 0.182 123.024 122.820 0.037 0.000 1.877 50 A HA -0.178 4.142 4.320 0.000 0.000 0.216 50 A C 1.780 179.387 177.584 0.038 0.000 1.186 50 A CA 1.935 53.992 52.037 0.033 0.000 0.620 50 A CB -0.605 18.412 19.000 0.027 0.000 0.822 50 A HN 0.454 nan 8.150 nan 0.000 0.443 51 D N -0.327 120.098 120.400 0.042 0.000 2.097 51 D HA -0.124 4.516 4.640 0.000 0.000 0.195 51 D C 2.370 178.711 176.300 0.069 0.000 0.989 51 D CA 2.268 56.298 54.000 0.049 0.000 0.827 51 D CB -0.847 39.983 40.800 0.049 0.000 0.966 51 D HN 0.616 nan 8.370 nan 0.000 0.456 52 T N -1.341 113.259 114.554 0.077 0.000 2.867 52 T HA -0.154 4.196 4.350 0.000 0.000 0.268 52 T C 1.933 176.698 174.700 0.108 0.000 1.057 52 T CA 1.059 63.223 62.100 0.107 0.000 1.136 52 T CB -0.282 68.643 68.868 0.096 0.000 0.874 52 T HN 0.135 nan 8.240 nan 0.000 0.466 53 Q N 0.915 120.760 119.800 0.075 0.000 2.046 53 Q HA 0.068 4.408 4.340 0.000 0.000 0.200 53 Q C 2.883 178.914 176.000 0.050 0.000 0.975 53 Q CA 1.486 57.325 55.803 0.060 0.000 0.836 53 Q CB -0.488 28.275 28.738 0.042 0.000 0.896 53 Q HN 0.722 nan 8.270 nan 0.000 0.428 54 A N 1.055 123.900 122.820 0.042 0.000 1.908 54 A HA -0.198 4.122 4.320 0.000 0.000 0.218 54 A C 1.989 179.591 177.584 0.030 0.000 1.181 54 A CA 1.219 53.271 52.037 0.026 0.000 0.627 54 A CB -0.580 18.433 19.000 0.021 0.000 0.818 54 A HN 0.261 nan 8.150 nan 0.000 0.445 55 I N 0.008 120.613 120.570 0.058 0.000 2.113 55 I HA -0.267 3.903 4.170 0.000 0.000 0.238 55 I C 3.027 179.141 176.117 -0.005 0.000 1.070 55 I CA 1.553 62.885 61.300 0.054 0.000 1.332 55 I CB -1.763 36.333 38.000 0.160 0.000 1.044 55 I HN 0.372 nan 8.210 nan 0.000 0.402 56 A N 0.828 123.704 122.820 0.093 0.000 1.873 56 A HA -0.268 4.052 4.320 0.000 0.000 0.218 56 A C 2.013 179.590 177.584 -0.010 0.000 1.193 56 A CA 2.354 54.436 52.037 0.076 0.000 0.629 56 A CB -0.875 18.221 19.000 0.161 0.000 0.826 56 A HN 0.405 nan 8.150 nan 0.000 0.447 57 D N -0.102 120.304 120.400 0.010 0.000 2.133 57 D HA -0.147 4.493 4.640 0.000 0.000 0.195 57 D C 1.827 178.135 176.300 0.015 0.000 0.997 57 D CA 1.283 55.286 54.000 0.005 0.000 0.840 57 D CB -0.340 40.459 40.800 -0.002 0.000 0.947 57 D HN 0.555 nan 8.370 nan 0.000 0.452 58 I N 0.154 120.727 120.570 0.004 0.000 2.286 58 I HA -0.185 3.985 4.170 0.000 0.000 0.245 58 I C 2.320 178.502 176.117 0.109 0.000 1.104 58 I CA 0.443 61.781 61.300 0.062 0.000 1.397 58 I CB -0.128 37.907 38.000 0.059 0.000 1.072 58 I HN -0.092 nan 8.210 nan 0.000 0.417 59 V N 0.804 120.662 119.914 -0.093 0.000 2.295 59 V HA -0.347 3.773 4.120 0.000 0.000 0.246 59 V C 2.533 178.581 176.094 -0.077 0.000 1.049 59 V CA 2.218 64.382 62.300 -0.225 0.000 1.024 59 V CB -0.806 30.544 31.823 -0.788 0.000 0.648 59 V HN 0.513 nan 8.190 nan 0.000 0.447 60 Q N -0.718 119.054 119.800 -0.047 0.000 2.112 60 Q HA -0.308 4.032 4.340 0.000 0.000 0.206 60 Q C 2.240 178.259 176.000 0.032 0.000 0.987 60 Q CA 2.634 58.438 55.803 0.002 0.000 0.858 60 Q CB -0.442 28.299 28.738 0.005 0.000 0.905 60 Q HN 0.778 nan 8.270 nan 0.000 0.420 61 Y N 0.137 120.401 120.300 -0.060 0.000 2.145 61 Y HA -0.294 4.256 4.550 0.000 0.000 0.286 61 Y C 2.146 177.988 175.900 -0.096 0.000 1.145 61 Y CA 2.233 60.278 58.100 -0.091 0.000 1.148 61 Y CB -0.525 37.849 38.460 -0.144 0.000 0.981 61 Y HN 0.288 nan 8.280 nan 0.000 0.507 62 H N 0.179 119.109 119.070 -0.234 0.000 2.387 62 H HA -0.113 4.443 4.556 0.000 0.000 0.299 62 H C 2.281 177.488 175.328 -0.201 0.000 1.090 62 H CA 2.036 57.914 56.048 -0.284 0.000 1.332 62 H CB -0.218 29.477 29.762 -0.111 0.000 1.386 62 H HN 0.403 nan 8.280 nan 0.000 0.516 63 L N 0.265 121.463 121.223 -0.042 0.000 2.217 63 L HA -0.089 4.251 4.340 0.000 0.000 0.211 63 L C 2.493 179.333 176.870 -0.050 0.000 1.107 63 L CA 0.792 55.578 54.840 -0.091 0.000 0.783 63 L CB -0.242 41.712 42.059 -0.175 0.000 0.919 63 L HN 0.267 nan 8.230 nan 0.000 0.442 64 E N 0.762 120.925 120.200 -0.062 0.000 2.072 64 E HA -0.242 4.108 4.350 0.000 0.000 0.190 64 E C 2.198 178.738 176.600 -0.100 0.000 0.982 64 E CA 0.846 57.226 56.400 -0.033 0.000 0.803 64 E CB 0.080 29.756 29.700 -0.040 0.000 0.755 64 E HN 0.250 nan 8.360 nan 0.000 0.453 65 L N 0.311 121.396 121.223 -0.229 0.000 2.093 65 L HA -0.116 4.224 4.340 0.000 0.000 0.208 65 L C 2.109 178.868 176.870 -0.185 0.000 1.085 65 L CA 1.697 56.388 54.840 -0.249 0.000 0.755 65 L CB -0.806 41.015 42.059 -0.397 0.000 0.904 65 L HN 0.290 nan 8.230 nan 0.000 0.435 66 Y N -0.099 120.084 120.300 -0.194 0.000 2.128 66 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 66 Y C 2.378 178.170 175.900 -0.180 0.000 1.154 66 Y CA 2.472 60.499 58.100 -0.121 0.000 1.149 66 Y CB -0.455 38.006 38.460 0.002 0.000 0.976 66 Y HN 0.193 nan 8.280 nan 0.000 0.505 67 T N -0.535 114.086 114.554 0.112 0.000 2.684 67 T HA -0.201 4.149 4.350 0.000 0.000 0.267 67 T C 2.001 176.655 174.700 -0.077 0.000 1.036 67 T CA 1.742 63.888 62.100 0.077 0.000 1.148 67 T CB -0.494 68.466 68.868 0.154 0.000 0.863 67 T HN 0.347 nan 8.240 nan 0.000 0.436 68 S N 1.347 116.970 115.700 -0.129 0.000 2.419 68 S HA -0.121 4.349 4.470 0.000 0.000 0.235 68 S C 2.123 176.560 174.600 -0.272 0.000 1.019 68 S CA 1.061 59.166 58.200 -0.159 0.000 0.982 68 S CB -0.230 62.881 63.200 -0.147 0.000 0.789 68 S HN 0.595 nan 8.310 nan 0.000 0.490 69 Q N -1.298 118.190 119.800 -0.521 0.000 2.304 69 Q HA 0.189 4.529 4.340 0.000 0.000 0.204 69 Q C -0.150 175.398 176.000 -0.753 0.000 0.936 69 Q CA 0.534 55.862 55.803 -0.793 0.000 0.878 69 Q CB 0.341 28.238 28.738 -1.402 0.000 0.983 69 Q HN 0.590 nan 8.270 nan 0.000 0.516 73 T N 3.224 117.908 114.554 0.216 0.000 2.871 73 T HA 0.371 4.722 4.350 0.000 0.000 0.296 73 T C -1.802 173.011 174.700 0.189 0.000 0.998 73 T CA 0.206 62.442 62.100 0.227 0.000 1.162 73 T CB 0.796 69.804 68.868 0.234 0.000 0.947 73 T HN 0.480 nan 8.240 nan 0.000 0.536 74 P HA 0.257 nan 4.420 nan 0.000 0.281 74 P C -0.254 176.962 177.300 -0.140 0.000 1.249 74 P CA -0.676 62.272 63.100 -0.253 0.000 0.810 74 P CB 0.853 32.114 31.700 -0.732 0.000 1.008 75 S N 0.623 116.243 115.700 -0.132 0.000 2.614 75 S HA 0.117 4.587 4.470 0.000 0.000 0.265 75 S C 1.292 175.843 174.600 -0.081 0.000 1.303 75 S CA -0.122 58.039 58.200 -0.064 0.000 1.000 75 S CB -0.191 62.982 63.200 -0.045 0.000 0.935 75 S HN 0.459 nan 8.310 nan 0.000 0.551 76 T N 0.767 115.319 114.554 -0.003 0.000 2.833 76 T HA -0.092 4.258 4.350 0.000 0.000 0.269 76 T C 1.608 176.223 174.700 -0.142 0.000 1.054 76 T CA 1.596 63.715 62.100 0.030 0.000 1.135 76 T CB -0.456 68.522 68.868 0.183 0.000 0.869 76 T HN 0.826 nan 8.240 nan 0.000 0.466 77 E N 0.433 120.534 120.200 -0.165 0.000 2.110 77 E HA -0.149 4.201 4.350 0.000 0.000 0.193 77 E C 2.075 178.464 176.600 -0.353 0.000 0.988 77 E CA 1.217 57.369 56.400 -0.413 0.000 0.804 77 E CB -0.019 29.603 29.700 -0.129 0.000 0.745 77 E HN 0.348 nan 8.360 nan 0.000 0.458 78 T N 0.287 114.695 114.554 -0.245 0.000 2.821 78 T HA -0.088 4.262 4.350 0.000 0.000 0.267 78 T C 1.751 176.300 174.700 -0.253 0.000 1.046 78 T CA 1.109 63.052 62.100 -0.261 0.000 1.139 78 T CB -0.184 68.472 68.868 -0.353 0.000 0.871 78 T HN 0.318 nan 8.240 nan 0.000 0.454 79 A N 1.406 124.100 122.820 -0.210 0.000 1.902 79 A HA 0.164 4.484 4.320 0.000 0.000 0.217 79 A C 2.599 180.205 177.584 0.037 0.000 1.181 79 A CA 1.760 53.745 52.037 -0.086 0.000 0.623 79 A CB -1.029 17.984 19.000 0.021 0.000 0.818 79 A HN 0.496 nan 8.150 nan 0.000 0.443 80 A N -1.041 121.713 122.820 -0.111 0.000 2.015 80 A HA -0.042 4.278 4.320 0.000 0.000 0.219 80 A C 2.384 179.916 177.584 -0.086 0.000 1.163 80 A CA 1.954 53.917 52.037 -0.123 0.000 0.646 80 A CB -0.677 17.971 19.000 -0.587 0.000 0.806 80 A HN 0.516 nan 8.150 nan 0.000 0.448 81 S N -0.864 114.742 115.700 -0.156 0.000 2.414 81 S HA -0.068 4.402 4.470 0.000 0.000 0.227 81 S C 1.837 176.382 174.600 -0.091 0.000 1.022 81 S CA 1.317 59.441 58.200 -0.127 0.000 0.958 81 S CB -0.304 62.805 63.200 -0.152 0.000 0.797 81 S HN 0.289 nan 8.310 nan 0.000 0.493 82 V N 1.090 120.934 119.914 -0.116 0.000 2.379 82 V HA -0.049 4.071 4.120 0.000 0.000 0.245 82 V C 1.990 178.008 176.094 -0.127 0.000 1.044 82 V CA 1.601 63.791 62.300 -0.184 0.000 1.036 82 V CB -0.817 30.840 31.823 -0.276 0.000 0.664 82 V HN 0.459 nan 8.190 nan 0.000 0.453 83 F N 0.651 120.558 119.950 -0.073 0.000 2.102 83 F HA -0.160 4.367 4.527 0.000 0.000 0.298 83 F C 2.517 178.308 175.800 -0.015 0.000 1.105 83 F CA 2.030 60.014 58.000 -0.026 0.000 1.239 83 F CB -0.425 38.564 39.000 -0.017 0.000 0.991 83 F HN -0.006 nan 8.300 nan 0.000 0.474 84 K N 0.600 121.102 120.400 0.170 0.000 2.032 84 K HA -0.268 4.052 4.320 0.000 0.000 0.209 84 K C 2.089 178.745 176.600 0.093 0.000 1.048 84 K CA 1.993 58.335 56.287 0.092 0.000 0.927 84 K CB -0.377 32.124 32.500 0.001 0.000 0.712 84 K HN 0.154 nan 8.250 nan 0.000 0.441 85 E N 0.876 121.100 120.200 0.040 0.000 2.049 85 E HA -0.157 4.193 4.350 0.000 0.000 0.198 85 E C 2.145 178.789 176.600 0.074 0.000 1.007 85 E CA 1.515 57.943 56.400 0.046 0.000 0.809 85 E CB -0.268 29.412 29.700 -0.033 0.000 0.749 85 E HN 0.338 nan 8.360 nan 0.000 0.450 86 L N -0.645 120.602 121.223 0.041 0.000 2.046 86 L HA -0.232 4.108 4.340 0.000 0.000 0.208 86 L C 2.592 179.511 176.870 0.082 0.000 1.077 86 L CA 1.204 56.073 54.840 0.047 0.000 0.747 86 L CB -0.402 41.669 42.059 0.021 0.000 0.896 86 L HN 0.315 nan 8.230 nan 0.000 0.432 87 C N -1.696 117.678 119.300 0.123 0.000 2.450 87 C HA -0.167 4.293 4.460 0.000 0.000 0.279 87 C C 2.674 177.746 174.990 0.136 0.000 1.335 87 C CA 0.226 59.322 59.018 0.129 0.000 1.749 87 C CB -0.721 27.112 27.740 0.154 0.000 1.963 87 C HN 0.518 nan 8.230 nan 0.000 0.501 88 Y N 1.712 122.028 120.300 0.027 0.000 2.231 88 Y HA -0.054 4.496 4.550 0.000 0.000 0.294 88 Y C 2.400 178.308 175.900 0.012 0.000 1.120 88 Y CA 1.610 59.720 58.100 0.017 0.000 1.141 88 Y CB -0.123 38.340 38.460 0.006 0.000 1.022 88 Y HN 0.103 nan 8.280 nan 0.000 0.523 89 E N 0.469 120.661 120.200 -0.013 0.000 2.268 89 E HA -0.109 4.241 4.350 0.000 0.000 0.195 89 E C 0.468 177.008 176.600 -0.099 0.000 0.995 89 E CA 0.979 57.323 56.400 -0.092 0.000 0.836 89 E CB -0.146 29.570 29.700 0.026 0.000 0.763 89 E HN 0.458 nan 8.360 nan 0.000 0.491 90 N N -0.106 118.560 118.700 -0.056 0.000 2.351 90 N HA 0.010 4.750 4.740 0.000 0.000 0.254 90 N C 0.681 176.168 175.510 -0.038 0.000 1.241 90 N CA 0.051 53.078 53.050 -0.039 0.000 0.883 90 N CB 0.622 39.107 38.487 -0.003 0.000 1.202 90 N HN 0.232 nan 8.380 nan 0.000 0.512 91 K N -0.219 120.136 120.400 -0.074 0.000 2.160 91 K HA -0.099 4.221 4.320 0.000 0.000 0.206 91 K C 0.233 176.813 176.600 -0.034 0.000 1.047 91 K CA 0.937 57.195 56.287 -0.047 0.000 0.930 91 K CB 0.052 32.502 32.500 -0.084 0.000 0.720 91 K HN -0.087 nan 8.250 nan 0.000 0.450 95 L N 0.730 121.961 121.223 0.014 0.000 2.341 95 L HA 0.628 4.968 4.340 0.000 0.000 0.267 95 L C -0.274 176.615 176.870 0.031 0.000 1.009 95 L CA -0.407 54.450 54.840 0.027 0.000 0.819 95 L CB 2.394 44.476 42.059 0.038 0.000 1.323 95 L HN -0.181 nan 8.230 nan 0.000 0.425 96 T N 1.848 116.424 114.554 0.037 0.000 3.141 96 T HA 0.633 4.983 4.350 0.000 0.000 0.377 96 T C -0.646 174.082 174.700 0.046 0.000 1.258 96 T CA -0.426 61.697 62.100 0.037 0.000 1.263 96 T CB 0.961 69.847 68.868 0.031 0.000 1.066 96 T HN 0.611 nan 8.240 nan 0.000 0.546 97 A N 1.605 124.458 122.820 0.055 0.000 2.375 97 A HA 0.826 5.146 4.320 0.000 0.000 0.295 97 A C 0.130 177.749 177.584 0.058 0.000 1.066 97 A CA -0.872 51.203 52.037 0.063 0.000 0.722 97 A CB 1.321 20.373 19.000 0.087 0.000 1.206 97 A HN 0.720 nan 8.150 nan 0.000 0.435 98 G N 1.946 110.773 108.800 0.045 0.000 2.522 98 G HA2 0.572 4.532 3.960 0.000 0.000 0.318 98 G HA3 0.572 4.532 3.960 0.000 0.000 0.318 98 G C -0.718 174.190 174.900 0.014 0.000 1.192 98 G CA -0.238 44.883 45.100 0.035 0.000 0.988 98 G HN 0.634 nan 8.290 nan 0.000 0.480 99 I N 2.498 123.061 120.570 -0.012 0.000 2.465 99 I HA 0.421 4.591 4.170 0.000 0.000 0.291 99 I C -0.447 175.597 176.117 -0.122 0.000 1.014 99 I CA -0.844 60.400 61.300 -0.092 0.000 1.093 99 I CB 2.450 40.332 38.000 -0.197 0.000 1.267 99 I HN 0.227 nan 8.210 nan 0.000 0.431 100 I N 6.403 126.906 120.570 -0.112 0.000 2.362 100 I HA 0.341 4.511 4.170 0.000 0.000 0.289 100 I C -0.510 175.542 176.117 -0.108 0.000 0.994 100 I CA -0.813 60.444 61.300 -0.071 0.000 1.158 100 I CB 1.773 39.765 38.000 -0.013 0.000 1.315 100 I HN 0.162 nan 8.210 nan 0.000 0.451 101 V N 5.703 125.567 119.914 -0.083 0.000 2.394 101 V HA 0.754 4.874 4.120 0.000 0.000 0.282 101 V C 0.205 176.382 176.094 0.138 0.000 1.031 101 V CA -0.427 61.849 62.300 -0.041 0.000 0.881 101 V CB 1.321 33.098 31.823 -0.076 0.000 0.982 101 V HN 0.832 nan 8.190 nan 0.000 0.451 102 A N 3.589 126.515 122.820 0.175 0.000 2.398 102 A HA 0.961 5.281 4.320 0.000 0.000 0.301 102 A C -0.107 177.629 177.584 0.254 0.000 1.041 102 A CA -0.049 52.112 52.037 0.206 0.000 0.711 102 A CB 1.870 20.973 19.000 0.172 0.000 1.240 102 A HN 1.181 nan 8.150 nan 0.000 0.420 103 G N -0.236 108.709 108.800 0.242 0.000 2.690 103 G HA2 0.545 4.505 3.960 0.000 0.000 0.293 103 G HA3 0.545 4.505 3.960 0.000 0.000 0.293 103 G C -1.938 173.101 174.900 0.231 0.000 1.399 103 G CA -0.484 44.771 45.100 0.258 0.000 0.890 103 G HN 0.983 nan 8.290 nan 0.000 0.485 104 Y N 1.050 121.428 120.300 0.130 0.000 2.335 104 Y HA 0.563 5.113 4.550 0.000 0.000 0.338 104 Y C 0.104 176.054 175.900 0.084 0.000 0.977 104 Y CA -0.339 57.808 58.100 0.079 0.000 1.114 104 Y CB 2.159 40.648 38.460 0.050 0.000 1.182 104 Y HN 0.707 nan 8.280 nan 0.000 0.463 105 D N 1.280 121.212 120.400 -0.780 0.000 3.435 105 D HA 0.148 4.788 4.640 0.000 0.000 0.209 105 D C 0.421 176.202 176.300 -0.865 0.000 1.157 105 D CA 0.619 54.292 54.000 -0.545 0.000 1.322 105 D CB 0.390 41.044 40.800 -0.243 0.000 0.924 105 D HN 0.665 nan 8.370 nan 0.000 0.180 106 N N 0.517 119.142 118.700 -0.125 0.000 2.743 106 N HA -0.358 4.382 4.740 0.000 0.000 0.237 106 N C 0.439 175.867 175.510 -0.137 0.000 1.049 106 N CA 1.786 54.776 53.050 -0.100 0.000 1.006 106 N CB -0.554 37.895 38.487 -0.063 0.000 1.135 106 N HN 0.558 nan 8.380 nan 0.000 0.605 107 K N -1.341 118.895 120.400 -0.273 0.000 1.968 107 K HA -0.216 4.104 4.320 0.000 0.000 0.393 107 K C 0.301 176.790 176.600 -0.186 0.000 1.775 107 K CA 1.570 57.706 56.287 -0.251 0.000 0.654 107 K CB -1.549 30.927 32.500 -0.040 0.000 1.066 107 K HN 0.267 nan 8.250 nan 0.000 0.701 108 G N 1.081 109.901 108.800 0.033 0.000 2.395 108 G HA2 0.491 4.451 3.960 0.000 0.000 0.283 108 G HA3 0.491 4.451 3.960 0.000 0.000 0.283 108 G C -1.039 173.888 174.900 0.046 0.000 1.178 108 G CA -0.186 44.969 45.100 0.093 0.000 0.837 108 G HN 0.434 nan 8.290 nan 0.000 0.518 109 E N -0.073 120.170 120.200 0.071 0.000 2.356 109 E HA 0.477 4.827 4.350 0.000 0.000 0.275 109 E C -1.409 175.203 176.600 0.019 0.000 0.904 109 E CA -0.739 55.666 56.400 0.009 0.000 0.757 109 E CB 3.069 32.800 29.700 0.051 0.000 1.232 109 E HN 0.255 nan 8.360 nan 0.000 0.442 110 V N 2.767 122.593 119.914 -0.146 0.000 2.531 110 V HA 0.407 4.527 4.120 0.000 0.000 0.301 110 V C -1.552 174.368 176.094 -0.290 0.000 1.034 110 V CA -0.735 61.512 62.300 -0.088 0.000 0.865 110 V CB 1.027 32.832 31.823 -0.030 0.000 0.995 110 V HN 0.569 nan 8.190 nan 0.000 0.424 111 Y N 1.727 122.026 120.300 -0.002 0.000 2.361 111 Y HA 0.601 5.151 4.550 0.000 0.000 0.337 111 Y C 0.391 176.275 175.900 -0.027 0.000 0.965 111 Y CA -0.562 57.531 58.100 -0.012 0.000 1.091 111 Y CB 2.322 40.772 38.460 -0.018 0.000 1.182 111 Y HN 0.528 nan 8.280 nan 0.000 0.450 112 T N 4.855 119.486 114.554 0.128 0.000 2.824 112 T HA 0.695 5.045 4.350 0.000 0.000 0.280 112 T C -0.791 173.986 174.700 0.129 0.000 0.995 112 T CA -0.481 61.669 62.100 0.083 0.000 1.009 112 T CB 0.189 69.079 68.868 0.038 0.000 0.955 112 T HN 0.529 nan 8.240 nan 0.000 0.452 113 I N 8.449 129.063 120.570 0.072 0.000 2.464 113 I HA 0.341 4.511 4.170 0.000 0.000 0.277 113 I C -2.048 174.120 176.117 0.085 0.000 1.040 113 I CA -2.148 59.202 61.300 0.083 0.000 1.153 113 I CB 1.926 39.951 38.000 0.042 0.000 1.274 113 I HN 0.464 nan 8.210 nan 0.000 0.469 114 P HA 0.176 nan 4.420 nan 0.000 0.289 114 P C 1.007 178.360 177.300 0.089 0.000 1.299 114 P CA -0.524 62.631 63.100 0.090 0.000 0.766 114 P CB 1.401 33.156 31.700 0.091 0.000 1.226 115 L N 0.498 121.763 121.223 0.070 0.000 2.054 115 L HA -0.201 4.139 4.340 0.000 0.000 0.220 115 L C 2.727 179.645 176.870 0.079 0.000 1.081 115 L CA 2.890 57.769 54.840 0.065 0.000 0.780 115 L CB -2.103 39.984 42.059 0.046 0.000 0.893 115 L HN 0.623 nan 8.230 nan 0.000 0.438 116 G N -2.634 106.224 108.800 0.096 0.000 2.471 116 G HA2 0.179 4.139 3.960 0.000 0.000 0.219 116 G HA3 0.179 4.139 3.960 0.000 0.000 0.219 116 G C 1.232 176.243 174.900 0.184 0.000 1.125 116 G CA 0.801 45.973 45.100 0.120 0.000 0.775 116 G HN 0.782 nan 8.290 nan 0.000 0.548 117 G N -0.798 108.105 108.800 0.171 0.000 2.168 117 G HA2 -0.132 3.828 3.960 0.000 0.000 0.197 117 G HA3 -0.132 3.828 3.960 0.000 0.000 0.197 117 G C 0.534 175.506 174.900 0.119 0.000 0.997 117 G CA 0.623 45.846 45.100 0.206 0.000 0.658 117 G HN 1.401 nan 8.290 nan 0.000 0.513 118 S N -0.651 115.096 115.700 0.079 0.000 2.603 118 S HA 0.753 5.223 4.470 0.000 0.000 0.268 118 S C 0.209 174.713 174.600 -0.160 0.000 1.317 118 S CA 0.002 58.163 58.200 -0.065 0.000 1.012 118 S CB 2.423 65.633 63.200 0.018 0.000 0.926 118 S HN 1.273 nan 8.310 nan 0.000 0.539 119 V N 2.070 121.762 119.914 -0.370 0.000 2.628 119 V HA 0.554 4.674 4.120 0.000 0.000 0.306 119 V C -0.649 175.095 176.094 -0.583 0.000 1.045 119 V CA -0.732 61.397 62.300 -0.285 0.000 0.905 119 V CB 1.361 33.115 31.823 -0.116 0.000 0.997 119 V HN 0.977 nan 8.190 nan 0.000 0.436 120 H N 2.511 121.627 119.070 0.076 0.000 3.018 120 H HA 0.386 4.942 4.556 0.000 0.000 0.334 120 H C -0.788 174.539 175.328 -0.002 0.000 0.983 120 H CA -0.701 55.364 56.048 0.029 0.000 1.363 120 H CB 2.358 32.111 29.762 -0.014 0.000 1.668 120 H HN 0.660 nan 8.280 nan 0.000 0.513 121 K N 4.457 124.869 120.400 0.020 0.000 2.258 121 K HA 0.519 4.839 4.320 0.000 0.000 0.284 121 K C -0.985 175.506 176.600 -0.182 0.000 1.051 121 K CA -0.303 55.825 56.287 -0.265 0.000 0.923 121 K CB 0.561 32.863 32.500 -0.329 0.000 1.046 121 K HN 0.468 nan 8.250 nan 0.000 0.474 122 L N 4.852 125.940 121.223 -0.226 0.000 2.409 122 L HA 0.375 4.715 4.340 0.000 0.000 0.255 122 L C -2.006 174.773 176.870 -0.153 0.000 1.027 122 L CA -2.253 52.479 54.840 -0.179 0.000 0.834 122 L CB 2.176 44.098 42.059 -0.229 0.000 1.426 122 L HN 0.479 nan 8.230 nan 0.000 0.411 123 P HA -0.084 nan 4.420 nan 0.000 0.218 123 P C -1.192 176.116 177.300 0.014 0.000 1.149 123 P CA 1.292 64.408 63.100 0.027 0.000 0.817 123 P CB 0.116 31.901 31.700 0.141 0.000 0.785 124 Y N -3.739 116.363 120.300 -0.331 0.000 2.677 124 Y HA 0.740 5.290 4.550 0.000 0.000 0.334 124 Y C -1.989 173.782 175.900 -0.215 0.000 1.196 124 Y CA -1.911 56.022 58.100 -0.278 0.000 1.059 124 Y CB 0.563 38.735 38.460 -0.479 0.000 1.315 124 Y HN -0.135 nan 8.280 nan 0.000 0.455 125 A N 2.606 125.291 122.820 -0.225 0.000 2.574 125 A HA 0.806 5.126 4.320 0.000 0.000 0.297 125 A C -1.529 175.983 177.584 -0.120 0.000 1.062 125 A CA -0.547 51.306 52.037 -0.306 0.000 0.686 125 A CB 1.306 20.198 19.000 -0.180 0.000 1.285 125 A HN 1.335 nan 8.150 nan 0.000 0.403 126 I N -1.418 119.041 120.570 -0.184 0.000 2.689 126 I HA 0.995 5.165 4.170 0.000 0.000 0.299 126 I C -0.227 175.830 176.117 -0.100 0.000 1.059 126 I CA -0.956 60.271 61.300 -0.121 0.000 1.055 126 I CB 2.142 40.028 38.000 -0.190 0.000 1.243 126 I HN 1.143 nan 8.210 nan 0.000 0.425 127 A N 2.936 125.733 122.820 -0.038 0.000 2.581 127 A HA 0.974 5.294 4.320 0.000 0.000 0.290 127 A C -0.231 177.366 177.584 0.021 0.000 1.119 127 A CA -0.329 51.710 52.037 0.004 0.000 0.670 127 A CB 0.880 19.883 19.000 0.005 0.000 1.280 127 A HN 2.321 nan 8.150 nan 0.000 0.425 128 G N -0.932 107.887 108.800 0.031 0.000 2.662 128 G HA2 0.295 4.255 3.960 0.000 0.000 0.686 128 G HA3 0.295 4.255 3.960 0.000 0.000 0.686 128 G C 0.743 175.664 174.900 0.035 0.000 1.271 128 G CA 0.394 45.515 45.100 0.035 0.000 0.816 128 G HN 2.231 nan 8.290 nan 0.000 0.608 129 S N -0.439 115.283 115.700 0.037 0.000 2.383 129 S HA -0.027 4.443 4.470 0.000 0.000 0.229 129 S C 2.585 177.197 174.600 0.020 0.000 1.030 129 S CA 2.183 60.396 58.200 0.022 0.000 1.002 129 S CB -0.561 62.674 63.200 0.058 0.000 0.829 129 S HN 2.219 nan 8.310 nan 0.000 0.467 130 G N 1.677 110.544 108.800 0.112 0.000 2.471 130 G HA2 -0.110 3.850 3.960 0.000 0.000 0.219 130 G HA3 -0.110 3.850 3.960 0.000 0.000 0.219 130 G C 1.638 176.639 174.900 0.167 0.000 1.125 130 G CA 0.987 46.226 45.100 0.232 0.000 0.775 130 G HN 0.772 nan 8.290 nan 0.000 0.548 131 S N 1.195 116.939 115.700 0.073 0.000 2.419 131 S HA -0.191 4.279 4.470 0.000 0.000 0.233 131 S C 2.434 177.127 174.600 0.156 0.000 1.016 131 S CA 2.051 60.290 58.200 0.066 0.000 0.974 131 S CB -1.023 62.193 63.200 0.026 0.000 0.786 131 S HN 0.506 nan 8.310 nan 0.000 0.492 132 T N -0.409 114.151 114.554 0.008 0.000 2.759 132 T HA -0.087 4.263 4.350 0.000 0.000 0.269 132 T C 1.317 175.973 174.700 -0.072 0.000 1.042 132 T CA 1.181 63.227 62.100 -0.090 0.000 1.140 132 T CB -0.973 67.583 68.868 -0.520 0.000 0.864 132 T HN 0.412 nan 8.240 nan 0.000 0.455 133 F N 1.917 121.970 119.950 0.172 0.000 2.661 133 F HA 0.340 4.867 4.527 0.000 0.000 0.298 133 F C 1.900 177.787 175.800 0.146 0.000 1.137 133 F CA -0.471 57.595 58.000 0.111 0.000 1.454 133 F CB -0.522 38.554 39.000 0.126 0.000 1.103 133 F HN 0.368 nan 8.300 nan 0.000 0.577 134 I N -5.200 115.555 120.570 0.308 0.000 3.936 134 I HA 0.171 4.341 4.170 0.000 0.000 0.330 134 I C 1.197 177.448 176.117 0.223 0.000 1.509 134 I CA -0.181 61.273 61.300 0.257 0.000 1.126 134 I CB -0.754 37.350 38.000 0.175 0.000 1.115 134 I HN -0.096 nan 8.210 nan 0.000 0.424 135 Y N 2.648 123.031 120.300 0.138 0.000 2.145 135 Y HA -0.075 4.475 4.550 0.000 0.000 0.286 135 Y C 2.704 178.695 175.900 0.153 0.000 1.145 135 Y CA 2.391 60.564 58.100 0.121 0.000 1.148 135 Y CB -0.358 38.130 38.460 0.047 0.000 0.981 135 Y HN 0.326 nan 8.280 nan 0.000 0.507 136 G N -1.342 107.637 108.800 0.299 0.000 2.433 136 G HA2 -0.351 3.609 3.960 0.000 0.000 0.216 136 G HA3 -0.351 3.609 3.960 0.000 0.000 0.216 136 G C 1.515 176.546 174.900 0.219 0.000 1.186 136 G CA 1.044 46.276 45.100 0.220 0.000 0.779 136 G HN 0.462 nan 8.290 nan 0.000 0.543 137 Y N 0.991 121.380 120.300 0.148 0.000 2.081 137 Y HA -0.254 4.296 4.550 0.000 0.000 0.280 137 Y C 2.957 178.970 175.900 0.188 0.000 1.163 137 Y CA 1.743 59.930 58.100 0.145 0.000 1.135 137 Y CB -0.673 37.865 38.460 0.131 0.000 0.970 137 Y HN 0.253 nan 8.280 nan 0.000 0.498 138 C N 0.084 119.539 119.300 0.258 0.000 2.425 138 C HA -0.170 4.290 4.460 0.000 0.000 0.277 138 C C 2.474 177.620 174.990 0.259 0.000 1.280 138 C CA 1.527 60.719 59.018 0.290 0.000 1.744 138 C CB -1.249 26.677 27.740 0.311 0.000 1.989 138 C HN 0.692 nan 8.230 nan 0.000 0.491 139 D N 0.367 120.906 120.400 0.231 0.000 2.178 139 D HA -0.105 4.535 4.640 0.000 0.000 0.202 139 D C 2.246 178.612 176.300 0.111 0.000 0.974 139 D CA 1.133 55.262 54.000 0.216 0.000 0.841 139 D CB 0.027 40.942 40.800 0.191 0.000 0.953 139 D HN 0.288 nan 8.370 nan 0.000 0.478 140 K N -0.112 120.306 120.400 0.030 0.000 2.137 140 K HA 0.057 4.377 4.320 0.000 0.000 0.202 140 K C 1.379 177.909 176.600 -0.118 0.000 1.052 140 K CA 0.683 56.946 56.287 -0.040 0.000 0.961 140 K CB -0.265 32.202 32.500 -0.056 0.000 0.741 140 K HN 0.183 nan 8.250 nan 0.000 0.452 141 N N -0.233 118.352 118.700 -0.192 0.000 2.353 141 N HA 0.015 4.755 4.740 0.000 0.000 0.185 141 N C -0.082 175.206 175.510 -0.371 0.000 1.098 141 N CA -0.175 52.731 53.050 -0.240 0.000 0.872 141 N CB 0.098 38.386 38.487 -0.332 0.000 0.970 141 N HN -0.002 nan 8.380 nan 0.000 0.467 142 F N 1.793 121.418 119.950 -0.541 0.000 2.399 142 F HA 0.396 4.923 4.527 0.000 0.000 0.342 142 F C 0.063 175.557 175.800 -0.510 0.000 1.106 142 F CA -0.558 56.885 58.000 -0.929 0.000 1.196 142 F CB 0.540 38.955 39.000 -0.975 0.000 1.163 142 F HN -0.220 nan 8.300 nan 0.000 0.547 143 R N 3.947 123.438 120.500 -1.682 0.000 2.651 143 R HA 0.259 4.599 4.340 0.000 0.000 0.278 143 R C -1.101 174.336 176.300 -1.439 0.000 1.010 143 R CA -1.032 54.375 56.100 -1.154 0.000 0.896 143 R CB 2.076 32.003 30.300 -0.623 0.000 1.211 143 R HN 0.665 nan 8.270 nan 0.000 0.456 144 E N 0.883 120.613 120.200 -0.783 0.000 2.374 144 E HA 0.092 4.442 4.350 0.000 0.000 0.260 144 E C -0.335 176.133 176.600 -0.220 0.000 1.101 144 E CA -0.034 56.144 56.400 -0.371 0.000 0.907 144 E CB 0.475 30.129 29.700 -0.078 0.000 1.014 144 E HN 0.577 nan 8.360 nan 0.000 0.427 145 N N 0.721 119.380 118.700 -0.069 0.000 2.741 145 N HA -0.222 4.518 4.740 0.000 0.000 0.250 145 N C -0.567 174.939 175.510 -0.006 0.000 1.115 145 N CA -0.026 53.014 53.050 -0.016 0.000 0.724 145 N CB -0.983 37.484 38.487 -0.034 0.000 1.090 145 N HN 0.397 nan 8.380 nan 0.000 0.558 146 M N 0.440 120.023 119.600 -0.028 0.000 2.167 146 M HA 0.100 4.580 4.480 0.000 0.000 0.300 146 M C 1.253 177.623 176.300 0.116 0.000 1.171 146 M CA 0.192 55.466 55.300 -0.042 0.000 1.171 146 M CB 0.418 32.925 32.600 -0.154 0.000 1.396 146 M HN 0.253 nan 8.290 nan 0.000 0.466 147 S N 0.079 115.801 115.700 0.036 0.000 2.669 147 S HA 0.220 4.690 4.470 0.000 0.000 0.270 147 S C 0.776 175.318 174.600 -0.096 0.000 1.225 147 S CA -0.798 57.452 58.200 0.083 0.000 0.991 147 S CB 1.264 64.475 63.200 0.017 0.000 0.987 147 S HN 0.805 nan 8.310 nan 0.000 0.552 148 K N 0.925 121.274 120.400 -0.085 0.000 2.044 148 K HA -0.222 4.098 4.320 0.000 0.000 0.210 148 K C 1.800 178.216 176.600 -0.306 0.000 1.049 148 K CA 2.127 58.159 56.287 -0.425 0.000 0.927 148 K CB -0.470 31.976 32.500 -0.089 0.000 0.713 148 K HN 0.824 nan 8.250 nan 0.000 0.443 149 E N 0.475 120.591 120.200 -0.141 0.000 2.077 149 E HA -0.193 4.157 4.350 0.000 0.000 0.193 149 E C 2.000 178.545 176.600 -0.090 0.000 0.989 149 E CA 1.530 57.873 56.400 -0.094 0.000 0.800 149 E CB -0.045 29.624 29.700 -0.050 0.000 0.746 149 E HN 0.452 nan 8.360 nan 0.000 0.452 150 E N 0.390 120.529 120.200 -0.102 0.000 2.072 150 E HA -0.128 4.222 4.350 0.000 0.000 0.191 150 E C 2.139 178.699 176.600 -0.067 0.000 0.985 150 E CA 1.504 57.855 56.400 -0.083 0.000 0.801 150 E CB -0.086 29.552 29.700 -0.103 0.000 0.750 150 E HN 0.192 nan 8.360 nan 0.000 0.452 151 T N 0.921 115.377 114.554 -0.163 0.000 2.746 151 T HA -0.113 4.237 4.350 0.000 0.000 0.267 151 T C 2.111 176.793 174.700 -0.031 0.000 1.039 151 T CA 0.880 62.911 62.100 -0.116 0.000 1.142 151 T CB -0.187 68.432 68.868 -0.415 0.000 0.866 151 T HN -0.031 nan 8.240 nan 0.000 0.444 152 V N 1.994 121.836 119.914 -0.119 0.000 2.407 152 V HA -0.170 3.950 4.120 0.000 0.000 0.248 152 V C 2.292 178.406 176.094 0.034 0.000 1.055 152 V CA 1.697 63.963 62.300 -0.057 0.000 1.049 152 V CB -0.518 31.257 31.823 -0.080 0.000 0.662 152 V HN 0.418 nan 8.190 nan 0.000 0.455 153 D N -0.783 119.658 120.400 0.069 0.000 2.123 153 D HA -0.125 4.515 4.640 0.000 0.000 0.200 153 D C 1.841 178.304 176.300 0.272 0.000 0.976 153 D CA 0.973 55.075 54.000 0.170 0.000 0.831 153 D CB -0.247 40.613 40.800 0.100 0.000 0.974 153 D HN 0.431 nan 8.370 nan 0.000 0.469 154 F N 1.649 121.627 119.950 0.047 0.000 2.069 154 F HA -0.133 4.394 4.527 0.000 0.000 0.298 154 F C 2.121 178.007 175.800 0.144 0.000 1.113 154 F CA 1.203 59.252 58.000 0.082 0.000 1.214 154 F CB -0.491 38.514 39.000 0.009 0.000 0.978 154 F HN -0.130 nan 8.300 nan 0.000 0.474 155 I N 0.229 120.799 120.570 0.000 0.000 2.286 155 I HA -0.299 3.871 4.170 0.000 0.000 0.248 155 I C 2.503 178.574 176.117 -0.076 0.000 1.115 155 I CA 1.683 62.909 61.300 -0.122 0.000 1.392 155 I CB -0.574 37.416 38.000 -0.018 0.000 1.065 155 I HN 0.156 nan 8.210 nan 0.000 0.418 156 K N 0.356 120.757 120.400 0.001 0.000 2.097 156 K HA -0.211 4.109 4.320 0.000 0.000 0.205 156 K C 2.097 178.639 176.600 -0.096 0.000 1.050 156 K CA 1.588 57.851 56.287 -0.039 0.000 0.938 156 K CB -0.052 32.435 32.500 -0.023 0.000 0.718 156 K HN 0.312 nan 8.250 nan 0.000 0.442 157 H N -0.536 118.492 119.070 -0.069 0.000 2.363 157 H HA 0.056 4.612 4.556 0.000 0.000 0.301 157 H C 2.163 177.340 175.328 -0.251 0.000 1.074 157 H CA 1.692 57.675 56.048 -0.108 0.000 1.354 157 H CB 0.075 29.854 29.762 0.029 0.000 1.397 157 H HN 0.130 nan 8.280 nan 0.000 0.516 158 S N 0.179 115.813 115.700 -0.110 0.000 2.348 158 S HA -0.110 4.360 4.470 0.000 0.000 0.221 158 S C 2.213 176.727 174.600 -0.142 0.000 1.033 158 S CA 1.056 59.142 58.200 -0.189 0.000 1.010 158 S CB -0.323 62.711 63.200 -0.278 0.000 0.891 158 S HN 0.265 nan 8.310 nan 0.000 0.442 159 L N 1.880 123.030 121.223 -0.120 0.000 2.131 159 L HA -0.111 4.229 4.340 0.000 0.000 0.210 159 L C 2.746 179.561 176.870 -0.091 0.000 1.092 159 L CA 1.381 56.174 54.840 -0.079 0.000 0.759 159 L CB -0.876 41.143 42.059 -0.067 0.000 0.903 159 L HN 0.453 nan 8.230 nan 0.000 0.435 160 S N -1.138 114.479 115.700 -0.139 0.000 2.399 160 S HA -0.200 4.270 4.470 0.000 0.000 0.231 160 S C 1.937 176.436 174.600 -0.168 0.000 1.022 160 S CA 0.725 58.826 58.200 -0.166 0.000 0.983 160 S CB -0.185 62.882 63.200 -0.222 0.000 0.803 160 S HN 0.395 nan 8.310 nan 0.000 0.480 161 Q N 1.269 120.979 119.800 -0.150 0.000 2.083 161 Q HA 0.194 4.534 4.340 0.000 0.000 0.198 161 Q C 2.685 178.720 176.000 0.059 0.000 0.969 161 Q CA 1.507 57.265 55.803 -0.075 0.000 0.838 161 Q CB -0.975 27.717 28.738 -0.078 0.000 0.900 161 Q HN 0.693 nan 8.270 nan 0.000 0.436 162 A N 1.207 124.079 122.820 0.086 0.000 1.883 162 A HA -0.183 4.137 4.320 0.000 0.000 0.217 162 A C 2.151 179.799 177.584 0.107 0.000 1.186 162 A CA 1.399 53.552 52.037 0.193 0.000 0.624 162 A CB -0.836 18.245 19.000 0.135 0.000 0.822 162 A HN 0.346 nan 8.150 nan 0.000 0.444 163 I N -0.662 119.906 120.570 -0.004 0.000 2.361 163 I HA -0.268 3.902 4.170 0.000 0.000 0.251 163 I C 2.540 178.573 176.117 -0.140 0.000 1.133 163 I CA 1.844 63.112 61.300 -0.053 0.000 1.413 163 I CB -0.274 37.676 38.000 -0.082 0.000 1.073 163 I HN 0.428 nan 8.210 nan 0.000 0.424 164 K N 0.576 120.821 120.400 -0.257 0.000 2.057 164 K HA -0.184 4.136 4.320 0.000 0.000 0.206 164 K C 1.888 178.102 176.600 -0.643 0.000 1.050 164 K CA 1.710 57.681 56.287 -0.526 0.000 0.935 164 K CB -0.125 31.904 32.500 -0.785 0.000 0.715 164 K HN 0.291 nan 8.250 nan 0.000 0.439 165 W N 0.623 121.763 121.300 -0.267 0.000 2.704 165 W HA 0.102 4.762 4.660 0.000 0.000 0.266 165 W C 0.216 176.432 176.519 -0.504 0.000 1.266 165 W CA -0.694 56.342 57.345 -0.515 0.000 1.377 165 W CB 0.232 29.127 29.460 -0.941 0.000 1.082 165 W HN 0.020 nan 8.180 nan 0.000 0.608 166 D N -0.333 120.059 120.400 -0.014 0.000 2.313 166 D HA 0.212 4.852 4.640 0.000 0.000 0.239 166 D C 1.388 177.740 176.300 0.087 0.000 1.142 166 D CA 0.051 54.163 54.000 0.187 0.000 0.847 166 D CB 1.475 42.513 40.800 0.397 0.000 1.082 166 D HN 0.052 nan 8.370 nan 0.000 0.480 167 G N 2.004 110.853 108.800 0.082 0.000 2.534 167 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 167 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 167 G C 1.153 176.079 174.900 0.044 0.000 1.128 167 G CA 0.103 45.227 45.100 0.041 0.000 0.784 167 G HN 0.480 nan 8.290 nan 0.000 0.542 168 S N 0.022 115.767 115.700 0.076 0.000 2.593 168 S HA 0.267 4.737 4.470 0.000 0.000 0.217 168 S C 0.670 175.298 174.600 0.047 0.000 0.966 168 S CA -0.177 58.059 58.200 0.060 0.000 0.914 168 S CB 0.286 63.532 63.200 0.077 0.000 0.776 168 S HN 0.196 nan 8.310 nan 0.000 0.523 169 S N 0.321 116.049 115.700 0.046 0.000 2.536 169 S HA 0.857 5.327 4.470 0.000 0.000 0.298 169 S C 0.223 174.819 174.600 -0.007 0.000 1.083 169 S CA -0.566 57.651 58.200 0.028 0.000 0.995 169 S CB 2.046 65.278 63.200 0.054 0.000 1.058 169 S HN 0.508 nan 8.310 nan 0.000 0.488 170 G N -0.072 108.716 108.800 -0.020 0.000 2.325 170 G HA2 0.600 4.560 3.960 0.000 0.000 0.295 170 G HA3 0.600 4.560 3.960 0.000 0.000 0.295 170 G C -0.040 174.835 174.900 -0.041 0.000 1.274 170 G CA 0.441 45.516 45.100 -0.041 0.000 0.857 170 G HN 1.572 nan 8.290 nan 0.000 0.499 171 G N -1.810 106.960 108.800 -0.049 0.000 2.509 171 G HA2 0.281 4.241 3.960 0.000 0.000 0.256 171 G HA3 0.281 4.241 3.960 0.000 0.000 0.256 171 G C 0.626 175.500 174.900 -0.044 0.000 1.152 171 G CA 1.362 46.435 45.100 -0.044 0.000 0.951 171 G HN 2.331 nan 8.290 nan 0.000 0.559 172 V N -0.997 118.897 119.914 -0.034 0.000 2.975 172 V HA 0.839 4.959 4.120 0.000 0.000 0.318 172 V C 0.731 176.806 176.094 -0.031 0.000 1.077 172 V CA -1.152 61.128 62.300 -0.034 0.000 1.000 172 V CB 1.708 33.516 31.823 -0.025 0.000 1.066 172 V HN 0.911 nan 8.190 nan 0.000 0.452 173 I N 2.246 122.794 120.570 -0.037 0.000 2.336 173 I HA 0.537 4.707 4.170 0.000 0.000 0.292 173 I C 0.311 176.413 176.117 -0.024 0.000 0.991 173 I CA -0.410 60.869 61.300 -0.034 0.000 1.227 173 I CB 1.304 39.274 38.000 -0.049 0.000 1.366 173 I HN 0.653 nan 8.210 nan 0.000 0.466 174 R N 6.826 127.319 120.500 -0.012 0.000 2.664 174 R HA 0.787 5.127 4.340 0.000 0.000 0.286 174 R C -0.908 175.384 176.300 -0.014 0.000 0.967 174 R CA -0.755 55.342 56.100 -0.006 0.000 0.933 174 R CB 2.331 32.641 30.300 0.017 0.000 1.146 174 R HN 0.539 nan 8.270 nan 0.000 0.468 175 M N 1.401 120.983 119.600 -0.031 0.000 2.550 175 M HA 0.463 4.943 4.480 0.000 0.000 0.292 175 M C -1.315 174.924 176.300 -0.101 0.000 1.221 175 M CA -1.091 54.178 55.300 -0.051 0.000 0.873 175 M CB 2.890 35.460 32.600 -0.051 0.000 1.727 175 M HN 0.219 nan 8.290 nan 0.000 0.459 176 V N 2.368 122.192 119.914 -0.150 0.000 2.577 176 V HA 0.473 4.593 4.120 0.000 0.000 0.303 176 V C -0.848 175.109 176.094 -0.228 0.000 1.042 176 V CA -0.765 61.353 62.300 -0.303 0.000 0.872 176 V CB 2.289 33.748 31.823 -0.608 0.000 0.998 176 V HN 0.635 nan 8.190 nan 0.000 0.423 177 V N 6.274 126.072 119.914 -0.193 0.000 2.394 177 V HA 0.505 4.625 4.120 0.000 0.000 0.282 177 V C -0.575 175.457 176.094 -0.105 0.000 1.031 177 V CA -0.600 61.653 62.300 -0.078 0.000 0.881 177 V CB 1.450 33.253 31.823 -0.033 0.000 0.982 177 V HN 0.533 nan 8.190 nan 0.000 0.451 178 L N 5.918 127.123 121.223 -0.030 0.000 2.316 178 L HA 0.761 5.101 4.340 0.000 0.000 0.280 178 L C 0.333 177.107 176.870 -0.160 0.000 1.006 178 L CA 0.373 55.183 54.840 -0.051 0.000 0.836 178 L CB 1.534 43.622 42.059 0.048 0.000 1.221 178 L HN 1.001 nan 8.230 nan 0.000 0.418 179 T N -1.135 113.173 114.554 -0.409 0.000 2.778 179 T HA 0.668 5.018 4.350 0.000 0.000 0.293 179 T C 0.938 174.989 174.700 -1.081 0.000 1.144 179 T CA -0.109 61.441 62.100 -0.918 0.000 1.010 179 T CB 1.272 69.891 68.868 -0.415 0.000 1.325 179 T HN 0.276 nan 8.240 nan 0.000 0.515 180 A N 0.328 122.518 122.820 -1.052 0.000 1.972 180 A HA 0.458 4.778 4.320 0.000 0.000 0.219 180 A C 1.640 179.132 177.584 -0.153 0.000 1.169 180 A CA 1.328 53.164 52.037 -0.335 0.000 0.635 180 A CB -1.479 17.497 19.000 -0.040 0.000 0.810 180 A HN 1.390 nan 8.150 nan 0.000 0.446 184 V N 1.040 120.939 119.914 -0.024 0.000 2.444 184 V HA 0.665 4.785 4.120 0.000 0.000 0.294 184 V C -0.483 175.566 176.094 -0.075 0.000 1.022 184 V CA -0.508 61.754 62.300 -0.064 0.000 0.850 184 V CB 1.443 33.270 31.823 0.006 0.000 0.992 184 V HN 0.758 nan 8.190 nan 0.000 0.426 185 E N 4.241 124.369 120.200 -0.119 0.000 2.210 185 E HA 0.505 4.855 4.350 0.000 0.000 0.266 185 E C -0.913 175.611 176.600 -0.127 0.000 0.883 185 E CA -0.942 55.403 56.400 -0.091 0.000 0.761 185 E CB 1.479 31.141 29.700 -0.064 0.000 1.156 185 E HN 0.470 nan 8.360 nan 0.000 0.412 186 R N 4.219 124.668 120.500 -0.085 0.000 2.294 186 R HA 0.482 4.822 4.340 0.000 0.000 0.319 186 R C -0.442 175.827 176.300 -0.052 0.000 0.984 186 R CA -0.353 55.701 56.100 -0.077 0.000 0.861 186 R CB 0.692 30.976 30.300 -0.027 0.000 1.104 186 R HN 0.558 nan 8.270 nan 0.000 0.451 187 L N 0.000 121.190 121.223 -0.055 0.000 2.949 187 L HA 0.000 4.340 4.340 0.000 0.000 0.249 187 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 187 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502