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 3g64_1_A DATA FIRST_RESID 2 DATA SEQUENCE SPFTGSAAPT PEWRHLRVEI TDGVATVTLA RPDKLNALTF EAYADLRDLL DATA SEQUENCE AELSRRRAVR ALVLAGEGRG FCSGGDVDEI IGATLSXDTA RLLDFNRXTG DATA SEQUENCE QVVRAVRECP FPVIAALHGV AAGAGAVLAL AADFRVADPS TRFAFLFTRV DATA SEQUENCE GLSGGDXGAA YLLPRVVGLG HATRLLXLGD TVRAPEAERI GLISELTEEG DATA SEQUENCE RADEAARTLA RRLADGPALA HAQTKALLTA ELDXPLAAAV ELDASTQALL DATA SEQUENCE XTGEDYAEFH AAFTEKRPPK WQGR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.507 174.600 -0.155 0.000 1.055 2 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 2 S CB 0.000 63.256 63.200 0.093 0.000 0.593 3 P HA 0.267 nan 4.420 nan 0.000 0.249 3 P C -0.177 176.891 177.300 -0.387 0.000 1.229 3 P CA 0.131 62.979 63.100 -0.420 0.000 0.788 3 P CB -0.282 31.080 31.700 -0.563 0.000 1.072 4 F N 2.102 122.072 119.950 0.034 0.000 2.606 4 F HA 0.217 4.744 4.527 0.000 0.000 0.347 4 F C 1.313 177.133 175.800 0.034 0.000 1.207 4 F CA -0.411 57.608 58.000 0.031 0.000 1.306 4 F CB -0.756 38.263 39.000 0.030 0.000 1.657 4 F HN -0.148 nan 8.300 nan 0.000 0.606 5 T N -2.461 112.174 114.554 0.135 0.000 2.942 5 T HA 0.930 5.280 4.350 0.001 0.000 0.289 5 T C 0.281 175.034 174.700 0.087 0.000 1.044 5 T CA -0.429 61.730 62.100 0.099 0.000 1.023 5 T CB 2.305 71.209 68.868 0.059 0.000 1.123 5 T HN 0.366 nan 8.240 nan 0.000 0.512 6 G N 0.108 108.950 108.800 0.070 0.000 3.265 6 G HA2 0.430 4.391 3.960 0.001 0.000 0.171 6 G HA3 0.430 4.391 3.960 0.001 0.000 0.171 6 G C 0.853 175.779 174.900 0.042 0.000 1.110 6 G CA -0.033 45.101 45.100 0.057 0.000 0.855 6 G HN 0.637 nan 8.290 nan 0.000 0.658 7 S N 0.616 116.338 115.700 0.036 0.000 2.402 7 S HA 0.178 4.649 4.470 0.001 0.000 0.229 7 S C 1.453 176.070 174.600 0.028 0.000 1.021 7 S CA 0.829 59.046 58.200 0.028 0.000 0.974 7 S CB -0.328 62.886 63.200 0.024 0.000 0.800 7 S HN 0.945 nan 8.310 nan 0.000 0.484 8 A N 1.622 124.463 122.820 0.035 0.000 2.491 8 A HA 0.615 4.936 4.320 0.001 0.000 0.261 8 A C 0.342 177.947 177.584 0.035 0.000 1.101 8 A CA -0.214 51.844 52.037 0.035 0.000 0.772 8 A CB -0.082 18.947 19.000 0.047 0.000 1.043 8 A HN 0.429 nan 8.150 nan 0.000 0.501 9 A N 4.327 127.161 122.820 0.023 0.000 2.295 9 A HA 0.738 5.058 4.320 0.001 0.000 0.318 9 A C -2.200 175.395 177.584 0.018 0.000 1.134 9 A CA -1.551 50.497 52.037 0.018 0.000 0.827 9 A CB -0.293 18.707 19.000 0.001 0.000 1.136 9 A HN 0.706 nan 8.150 nan 0.000 0.493 10 P HA 0.195 nan 4.420 nan 0.000 0.266 10 P C -0.243 177.032 177.300 -0.042 0.000 1.195 10 P CA 0.196 63.319 63.100 0.039 0.000 0.768 10 P CB 0.227 31.962 31.700 0.057 0.000 0.838 11 T N 5.233 119.718 114.554 -0.116 0.000 2.817 11 T HA 0.080 4.430 4.350 0.001 0.000 0.295 11 T C -1.191 173.285 174.700 -0.374 0.000 0.958 11 T CA -0.410 61.455 62.100 -0.391 0.000 1.157 11 T CB 0.097 68.375 68.868 -0.982 0.000 0.898 11 T HN 0.381 nan 8.240 nan 0.000 0.536 12 P HA -0.013 nan 4.420 nan 0.000 0.216 12 P C 0.279 177.450 177.300 -0.216 0.000 1.153 12 P CA 0.923 63.916 63.100 -0.179 0.000 0.848 12 P CB 0.423 32.047 31.700 -0.128 0.000 0.787 13 E N -1.036 118.963 120.200 -0.335 0.000 2.263 13 E HA 0.210 4.560 4.350 0.001 0.000 0.268 13 E C -1.632 174.753 176.600 -0.359 0.000 0.884 13 E CA -0.718 55.537 56.400 -0.242 0.000 0.766 13 E CB 0.984 30.606 29.700 -0.131 0.000 1.196 13 E HN -0.092 nan 8.360 nan 0.000 0.416 14 W N 4.416 125.708 121.300 -0.013 0.000 2.316 14 W HA 0.392 5.053 4.660 0.001 0.000 0.308 14 W C 1.217 177.694 176.519 -0.069 0.000 1.106 14 W CA -0.521 56.817 57.345 -0.011 0.000 1.262 14 W CB 1.067 30.536 29.460 0.016 0.000 1.233 14 W HN 0.510 nan 8.180 nan 0.000 0.447 15 R N 0.615 121.123 120.500 0.013 0.000 2.223 15 R HA 0.005 4.346 4.340 0.001 0.000 0.198 15 R C 0.961 177.051 176.300 -0.349 0.000 0.984 15 R CA 0.690 56.639 56.100 -0.253 0.000 1.018 15 R CB 0.203 30.218 30.300 -0.474 0.000 0.945 15 R HN 0.551 nan 8.270 nan 0.000 0.479 16 H N -0.091 119.067 119.070 0.148 0.000 2.586 16 H HA 0.183 4.740 4.556 0.000 0.000 0.273 16 H C -0.144 175.218 175.328 0.057 0.000 0.997 16 H CA 0.228 56.333 56.048 0.093 0.000 1.177 16 H CB 0.457 30.281 29.762 0.103 0.000 1.471 16 H HN -0.002 nan 8.280 nan 0.000 0.538 17 L N -2.341 118.961 121.223 0.132 0.000 2.600 17 L HA 0.493 4.834 4.340 0.001 0.000 0.257 17 L C -0.434 176.469 176.870 0.055 0.000 1.048 17 L CA -1.268 53.605 54.840 0.054 0.000 0.869 17 L CB 1.857 43.920 42.059 0.006 0.000 1.482 17 L HN -0.248 nan 8.230 nan 0.000 0.408 18 R N 0.608 121.120 120.500 0.021 0.000 2.294 18 R HA 0.837 5.177 4.340 0.001 0.000 0.319 18 R C -1.762 174.546 176.300 0.013 0.000 0.984 18 R CA -0.523 55.596 56.100 0.031 0.000 0.861 18 R CB 1.543 31.853 30.300 0.017 0.000 1.104 18 R HN 0.645 nan 8.270 nan 0.000 0.451 19 V N 4.640 124.577 119.914 0.039 0.000 2.444 19 V HA 0.366 4.486 4.120 0.001 0.000 0.294 19 V C -0.734 175.382 176.094 0.037 0.000 1.022 19 V CA -0.718 61.585 62.300 0.005 0.000 0.850 19 V CB 1.710 33.514 31.823 -0.031 0.000 0.992 19 V HN 0.827 nan 8.190 nan 0.000 0.426 20 E N 5.169 125.374 120.200 0.009 0.000 2.256 20 E HA 0.654 5.004 4.350 0.001 0.000 0.268 20 E C -1.340 175.257 176.600 -0.005 0.000 0.877 20 E CA -0.627 55.780 56.400 0.013 0.000 0.757 20 E CB 3.026 32.731 29.700 0.008 0.000 1.183 20 E HN 0.542 nan 8.360 nan 0.000 0.418 21 I N 2.086 122.656 120.570 -0.001 0.000 2.418 21 I HA 0.340 4.510 4.170 0.001 0.000 0.287 21 I C -0.672 175.439 176.117 -0.010 0.000 1.008 21 I CA -0.554 60.735 61.300 -0.018 0.000 1.104 21 I CB 2.078 40.067 38.000 -0.019 0.000 1.264 21 I HN 0.391 nan 8.210 nan 0.000 0.438 22 T N 3.765 118.309 114.554 -0.016 0.000 2.890 22 T HA 0.179 4.529 4.350 0.001 0.000 0.295 22 T C -0.230 174.464 174.700 -0.010 0.000 0.993 22 T CA -0.263 61.831 62.100 -0.008 0.000 0.979 22 T CB 0.928 69.793 68.868 -0.005 0.000 0.967 22 T HN 0.702 nan 8.240 nan 0.000 0.441 23 D N 2.477 122.874 120.400 -0.004 0.000 2.689 23 D HA -0.180 4.460 4.640 0.001 0.000 0.237 23 D C 1.268 177.566 176.300 -0.004 0.000 1.148 23 D CA 2.202 56.203 54.000 0.001 0.000 0.656 23 D CB -1.223 39.581 40.800 0.007 0.000 1.050 23 D HN 1.256 nan 8.370 nan 0.000 0.426 24 G N -1.925 106.864 108.800 -0.018 0.000 2.179 24 G HA2 -0.269 3.691 3.960 0.001 0.000 0.260 24 G HA3 -0.269 3.691 3.960 0.001 0.000 0.260 24 G C 0.343 175.203 174.900 -0.067 0.000 0.977 24 G CA 0.310 45.388 45.100 -0.036 0.000 0.641 24 G HN 0.912 nan 8.290 nan 0.000 0.533 25 V N 1.166 121.045 119.914 -0.058 0.000 2.347 25 V HA 0.760 4.880 4.120 0.001 0.000 0.280 25 V C 0.664 176.708 176.094 -0.084 0.000 1.021 25 V CA -0.306 61.951 62.300 -0.072 0.000 0.847 25 V CB 1.375 33.174 31.823 -0.040 0.000 0.990 25 V HN 1.023 nan 8.190 nan 0.000 0.444 26 A N 3.914 126.656 122.820 -0.130 0.000 2.309 26 A HA 0.727 5.047 4.320 0.001 0.000 0.298 26 A C 0.280 177.826 177.584 -0.062 0.000 1.165 26 A CA -0.271 51.701 52.037 -0.109 0.000 0.821 26 A CB 0.464 19.359 19.000 -0.174 0.000 1.102 26 A HN 0.730 nan 8.150 nan 0.000 0.500 27 T N 2.206 116.738 114.554 -0.037 0.000 2.786 27 T HA 0.483 4.834 4.350 0.001 0.000 0.283 27 T C -0.559 174.131 174.700 -0.016 0.000 0.992 27 T CA -0.288 61.804 62.100 -0.013 0.000 0.954 27 T CB 1.096 69.963 68.868 -0.001 0.000 0.934 27 T HN 0.389 nan 8.240 nan 0.000 0.440 28 V N 4.352 124.262 119.914 -0.007 0.000 2.334 28 V HA 0.383 4.504 4.120 0.001 0.000 0.281 28 V C 0.242 176.334 176.094 -0.003 0.000 1.016 28 V CA -0.686 61.599 62.300 -0.024 0.000 0.832 28 V CB 1.275 33.074 31.823 -0.041 0.000 0.999 28 V HN 0.959 nan 8.190 nan 0.000 0.439 29 T N 6.441 120.988 114.554 -0.011 0.000 2.749 29 T HA 0.543 4.893 4.350 0.001 0.000 0.287 29 T C 0.108 174.781 174.700 -0.046 0.000 0.970 29 T CA -0.402 61.690 62.100 -0.013 0.000 0.980 29 T CB 0.821 69.690 68.868 0.001 0.000 0.924 29 T HN 0.355 nan 8.240 nan 0.000 0.456 30 L N 2.584 123.749 121.223 -0.097 0.000 2.514 30 L HA 0.304 4.644 4.340 0.001 0.000 0.280 30 L C 1.080 177.896 176.870 -0.090 0.000 1.223 30 L CA -0.454 54.307 54.840 -0.133 0.000 0.864 30 L CB 0.024 41.930 42.059 -0.255 0.000 1.118 30 L HN 0.683 nan 8.230 nan 0.000 0.494 31 A N 3.591 126.371 122.820 -0.066 0.000 2.322 31 A HA 0.644 4.964 4.320 0.001 0.000 0.269 31 A C 0.409 177.960 177.584 -0.055 0.000 1.094 31 A CA -0.395 51.618 52.037 -0.039 0.000 0.807 31 A CB 0.376 19.375 19.000 -0.003 0.000 1.047 31 A HN 0.889 nan 8.150 nan 0.000 0.487 32 R N -0.375 120.102 120.500 -0.038 0.000 3.025 32 R HA -0.106 4.235 4.340 0.001 0.000 0.266 32 R C -2.382 173.890 176.300 -0.047 0.000 1.060 32 R CA 0.399 56.476 56.100 -0.039 0.000 0.690 32 R CB -1.962 28.311 30.300 -0.045 0.000 1.322 32 R HN 0.599 nan 8.270 nan 0.000 0.382 33 P HA -0.149 nan 4.420 nan 0.000 0.218 33 P C 0.591 177.875 177.300 -0.025 0.000 1.149 33 P CA 1.093 64.177 63.100 -0.027 0.000 0.817 33 P CB 0.172 31.866 31.700 -0.011 0.000 0.785 34 D N -0.093 120.293 120.400 -0.023 0.000 2.310 34 D HA -0.089 4.552 4.640 0.001 0.000 0.212 34 D C 1.144 177.427 176.300 -0.028 0.000 0.965 34 D CA 1.029 55.017 54.000 -0.021 0.000 0.879 34 D CB -0.220 40.570 40.800 -0.017 0.000 0.921 34 D HN 0.328 nan 8.370 nan 0.000 0.510 35 K N 0.276 120.652 120.400 -0.039 0.000 2.455 35 K HA 0.126 4.446 4.320 0.001 0.000 0.206 35 K C 0.064 176.626 176.600 -0.063 0.000 1.027 35 K CA -0.525 55.733 56.287 -0.048 0.000 1.113 35 K CB 1.230 33.698 32.500 -0.052 0.000 0.850 35 K HN -0.163 nan 8.250 nan 0.000 0.503 36 L N 1.605 122.791 121.223 -0.062 0.000 4.089 36 L HA -0.277 4.063 4.340 0.001 0.000 0.408 36 L C -0.834 175.962 176.870 -0.122 0.000 1.184 36 L CA 0.805 55.597 54.840 -0.081 0.000 0.947 36 L CB -2.122 39.891 42.059 -0.078 0.000 2.066 36 L HN 0.579 nan 8.230 nan 0.000 0.851 37 N N -2.581 116.049 118.700 -0.118 0.000 2.741 37 N HA -0.184 4.557 4.740 0.001 0.000 0.250 37 N C 0.754 176.163 175.510 -0.169 0.000 1.115 37 N CA 1.249 54.205 53.050 -0.156 0.000 0.724 37 N CB -1.383 36.968 38.487 -0.227 0.000 1.090 37 N HN 0.976 nan 8.380 nan 0.000 0.558 38 A N 0.484 123.226 122.820 -0.131 0.000 2.567 38 A HA 0.255 4.575 4.320 0.001 0.000 0.240 38 A C 0.897 178.392 177.584 -0.148 0.000 1.053 38 A CA 0.193 52.154 52.037 -0.126 0.000 0.755 38 A CB 0.183 19.127 19.000 -0.094 0.000 0.978 38 A HN 0.339 nan 8.150 nan 0.000 0.507 39 L N 2.698 123.813 121.223 -0.181 0.000 2.371 39 L HA 0.410 4.750 4.340 0.001 0.000 0.272 39 L C 1.154 177.900 176.870 -0.207 0.000 1.124 39 L CA -0.267 54.411 54.840 -0.270 0.000 0.816 39 L CB 1.055 42.802 42.059 -0.520 0.000 1.129 39 L HN 0.931 nan 8.230 nan 0.000 0.448 40 T N -2.264 112.175 114.554 -0.193 0.000 2.938 40 T HA 0.392 4.743 4.350 0.001 0.000 0.285 40 T C 1.009 175.702 174.700 -0.010 0.000 1.028 40 T CA -0.639 61.352 62.100 -0.182 0.000 1.005 40 T CB 0.857 69.651 68.868 -0.123 0.000 1.157 40 T HN 0.237 nan 8.240 nan 0.000 0.550 41 F N 0.846 120.881 119.950 0.142 0.000 2.120 41 F HA 0.020 4.548 4.527 0.001 0.000 0.300 41 F C 2.456 178.334 175.800 0.130 0.000 1.095 41 F CA 1.450 59.581 58.000 0.218 0.000 1.249 41 F CB -1.076 37.980 39.000 0.093 0.000 0.995 41 F HN 0.596 nan 8.300 nan 0.000 0.480 42 E N -0.124 120.140 120.200 0.108 0.000 2.208 42 E HA -0.057 4.293 4.350 0.001 0.000 0.193 42 E C 2.302 178.851 176.600 -0.084 0.000 0.988 42 E CA 0.997 57.287 56.400 -0.183 0.000 0.828 42 E CB -0.500 28.682 29.700 -0.864 0.000 0.763 42 E HN 0.309 nan 8.360 nan 0.000 0.478 43 A N -0.100 122.708 122.820 -0.020 0.000 1.897 43 A HA -0.155 4.165 4.320 0.001 0.000 0.215 43 A C 1.682 179.280 177.584 0.024 0.000 1.181 43 A CA 1.006 53.046 52.037 0.005 0.000 0.620 43 A CB -0.728 18.207 19.000 -0.109 0.000 0.821 43 A HN 0.250 nan 8.150 nan 0.000 0.443 44 Y N 0.140 120.501 120.300 0.101 0.000 2.165 44 Y HA -0.159 4.392 4.550 0.000 0.000 0.286 44 Y C 2.907 178.869 175.900 0.103 0.000 1.155 44 Y CA 0.915 59.080 58.100 0.109 0.000 1.164 44 Y CB -0.641 37.923 38.460 0.174 0.000 0.978 44 Y HN 0.331 nan 8.280 nan 0.000 0.513 45 A N -0.236 122.754 122.820 0.283 0.000 1.930 45 A HA -0.167 4.153 4.320 0.001 0.000 0.217 45 A C 1.834 179.556 177.584 0.229 0.000 1.175 45 A CA 1.969 54.138 52.037 0.220 0.000 0.627 45 A CB -0.611 18.500 19.000 0.185 0.000 0.815 45 A HN 0.341 nan 8.150 nan 0.000 0.443 46 D N -0.129 120.415 120.400 0.240 0.000 2.149 46 D HA -0.042 4.598 4.640 0.001 0.000 0.201 46 D C 1.923 178.231 176.300 0.013 0.000 0.972 46 D CA 0.665 54.824 54.000 0.264 0.000 0.835 46 D CB -0.253 40.759 40.800 0.355 0.000 0.966 46 D HN 0.422 nan 8.370 nan 0.000 0.476 47 L N 0.429 121.670 121.223 0.032 0.000 2.012 47 L HA -0.173 4.168 4.340 0.001 0.000 0.210 47 L C 2.611 179.488 176.870 0.011 0.000 1.073 47 L CA 1.216 56.049 54.840 -0.012 0.000 0.748 47 L CB -0.331 41.757 42.059 0.049 0.000 0.891 47 L HN 0.005 nan 8.230 nan 0.000 0.431 48 R N 0.159 120.707 120.500 0.081 0.000 2.080 48 R HA -0.193 4.148 4.340 0.001 0.000 0.236 48 R C 1.820 178.167 176.300 0.079 0.000 1.137 48 R CA 2.184 58.331 56.100 0.079 0.000 0.943 48 R CB -0.226 30.133 30.300 0.098 0.000 0.846 48 R HN 0.336 nan 8.270 nan 0.000 0.431 49 D N 0.581 121.059 120.400 0.131 0.000 2.149 49 D HA -0.126 4.514 4.640 0.001 0.000 0.201 49 D C 1.880 178.291 176.300 0.186 0.000 0.972 49 D CA 0.654 54.789 54.000 0.225 0.000 0.835 49 D CB -0.186 40.852 40.800 0.396 0.000 0.966 49 D HN 0.200 nan 8.370 nan 0.000 0.476 50 L N 0.688 121.789 121.223 -0.202 0.000 2.017 50 L HA -0.092 4.248 4.340 0.001 0.000 0.208 50 L C 2.116 178.911 176.870 -0.125 0.000 1.073 50 L CA 1.415 55.930 54.840 -0.543 0.000 0.745 50 L CB -0.563 40.846 42.059 -1.083 0.000 0.894 50 L HN -0.035 nan 8.230 nan 0.000 0.432 51 L N -0.469 120.724 121.223 -0.050 0.000 2.083 51 L HA -0.185 4.155 4.340 0.001 0.000 0.209 51 L C 2.697 179.624 176.870 0.094 0.000 1.083 51 L CA 1.177 56.054 54.840 0.061 0.000 0.752 51 L CB -0.957 41.129 42.059 0.046 0.000 0.899 51 L HN 0.415 nan 8.230 nan 0.000 0.433 52 A N -0.346 122.524 122.820 0.084 0.000 1.902 52 A HA -0.255 4.065 4.320 0.001 0.000 0.217 52 A C 2.287 179.950 177.584 0.132 0.000 1.181 52 A CA 1.841 53.936 52.037 0.097 0.000 0.623 52 A CB -0.485 18.573 19.000 0.097 0.000 0.818 52 A HN 0.471 nan 8.150 nan 0.000 0.443 53 E N -0.053 120.247 120.200 0.167 0.000 2.051 53 E HA -0.155 4.196 4.350 0.001 0.000 0.192 53 E C 1.950 178.657 176.600 0.178 0.000 0.991 53 E CA 1.144 57.662 56.400 0.197 0.000 0.799 53 E CB -0.218 29.665 29.700 0.306 0.000 0.748 53 E HN 0.625 nan 8.360 nan 0.000 0.449 54 L N 0.534 121.862 121.223 0.175 0.000 2.131 54 L HA -0.159 4.181 4.340 0.001 0.000 0.210 54 L C 2.645 179.695 176.870 0.300 0.000 1.092 54 L CA 0.888 55.847 54.840 0.198 0.000 0.759 54 L CB -0.288 41.885 42.059 0.191 0.000 0.903 54 L HN 0.105 nan 8.230 nan 0.000 0.435 55 S N -0.092 115.768 115.700 0.265 0.000 2.357 55 S HA -0.143 4.327 4.470 0.001 0.000 0.221 55 S C 1.996 176.695 174.600 0.164 0.000 1.031 55 S CA 1.302 59.625 58.200 0.206 0.000 0.982 55 S CB -0.195 63.054 63.200 0.081 0.000 0.853 55 S HN 0.490 nan 8.310 nan 0.000 0.458 56 R N 1.420 122.006 120.500 0.144 0.000 2.148 56 R HA 0.080 4.420 4.340 0.001 0.000 0.227 56 R C 1.578 177.969 176.300 0.151 0.000 1.103 56 R CA 1.117 57.299 56.100 0.136 0.000 0.983 56 R CB -0.241 30.132 30.300 0.121 0.000 0.874 56 R HN 0.243 nan 8.270 nan 0.000 0.451 57 R N 0.583 121.170 120.500 0.145 0.000 2.317 57 R HA 0.165 4.505 4.340 0.001 0.000 0.208 57 R C 0.189 176.562 176.300 0.120 0.000 0.914 57 R CA -0.180 55.993 56.100 0.121 0.000 1.060 57 R CB 0.015 30.376 30.300 0.102 0.000 1.015 57 R HN 0.169 nan 8.270 nan 0.000 0.498 58 R N 0.807 121.404 120.500 0.162 0.000 3.184 58 R HA -0.278 4.063 4.340 0.001 0.000 0.242 58 R C 0.532 176.903 176.300 0.118 0.000 0.907 58 R CA 0.258 56.465 56.100 0.178 0.000 0.618 58 R CB -0.995 29.398 30.300 0.155 0.000 1.016 58 R HN 0.444 nan 8.270 nan 0.000 0.469 59 A N 0.276 123.149 122.820 0.088 0.000 1.898 59 A HA 0.075 4.396 4.320 0.001 0.000 0.214 59 A C 0.966 178.518 177.584 -0.054 0.000 1.183 59 A CA 1.212 53.258 52.037 0.017 0.000 0.622 59 A CB 0.248 19.257 19.000 0.015 0.000 0.824 59 A HN 0.514 nan 8.150 nan 0.000 0.444 60 V N -4.805 115.003 119.914 -0.176 0.000 3.113 60 V HA 0.652 4.772 4.120 0.001 0.000 0.316 60 V C 0.337 176.306 176.094 -0.208 0.000 1.125 60 V CA -0.939 61.201 62.300 -0.266 0.000 1.026 60 V CB 1.626 33.163 31.823 -0.476 0.000 1.080 60 V HN 0.277 nan 8.190 nan 0.000 0.444 61 R N 0.954 121.383 120.500 -0.119 0.000 2.437 61 R HA 0.747 5.088 4.340 0.001 0.000 0.257 61 R C 0.175 176.510 176.300 0.059 0.000 0.927 61 R CA 0.668 56.788 56.100 0.033 0.000 1.078 61 R CB 1.291 31.631 30.300 0.065 0.000 1.161 61 R HN 1.055 nan 8.270 nan 0.000 0.529 62 A N 1.003 123.777 122.820 -0.076 0.000 2.599 62 A HA 0.546 4.866 4.320 0.001 0.000 0.294 62 A C -2.053 175.472 177.584 -0.099 0.000 1.055 62 A CA -0.636 51.404 52.037 0.006 0.000 0.683 62 A CB 1.410 20.415 19.000 0.009 0.000 1.278 62 A HN 0.129 nan 8.150 nan 0.000 0.412 63 L N 1.790 123.042 121.223 0.048 0.000 2.436 63 L HA 0.777 5.117 4.340 0.001 0.000 0.268 63 L C -1.540 175.380 176.870 0.084 0.000 0.974 63 L CA -0.781 54.075 54.840 0.027 0.000 0.826 63 L CB 2.009 44.127 42.059 0.099 0.000 1.291 63 L HN 0.566 nan 8.230 nan 0.000 0.406 64 V N 5.233 125.175 119.914 0.048 0.000 2.394 64 V HA 0.388 4.509 4.120 0.001 0.000 0.282 64 V C -0.344 175.805 176.094 0.091 0.000 1.031 64 V CA -0.546 61.795 62.300 0.068 0.000 0.881 64 V CB 1.595 33.444 31.823 0.043 0.000 0.982 64 V HN 0.549 nan 8.190 nan 0.000 0.451 65 L N 5.492 126.800 121.223 0.141 0.000 2.287 65 L HA 0.891 5.231 4.340 0.001 0.000 0.287 65 L C 0.059 177.114 176.870 0.308 0.000 1.022 65 L CA 0.068 55.024 54.840 0.192 0.000 0.814 65 L CB 0.810 43.013 42.059 0.240 0.000 1.217 65 L HN 0.791 nan 8.230 nan 0.000 0.420 66 A N 3.122 126.083 122.820 0.235 0.000 2.485 66 A HA 0.973 5.294 4.320 0.001 0.000 0.292 66 A C -0.545 177.100 177.584 0.102 0.000 1.147 66 A CA -0.148 52.055 52.037 0.277 0.000 0.750 66 A CB 1.625 20.727 19.000 0.168 0.000 1.331 66 A HN 0.913 nan 8.150 nan 0.000 0.419 67 G N -0.058 108.835 108.800 0.155 0.000 2.662 67 G HA2 0.573 4.533 3.960 0.001 0.000 0.302 67 G HA3 0.573 4.533 3.960 0.001 0.000 0.302 67 G C -1.022 173.978 174.900 0.165 0.000 1.389 67 G CA -0.382 44.712 45.100 -0.009 0.000 0.998 67 G HN 0.692 nan 8.290 nan 0.000 0.502 68 E N -0.046 120.194 120.200 0.067 0.000 2.280 68 E HA 0.675 5.025 4.350 0.001 0.000 0.261 68 E C 0.849 177.501 176.600 0.086 0.000 1.088 68 E CA 0.555 57.002 56.400 0.078 0.000 0.915 68 E CB 1.714 31.428 29.700 0.024 0.000 1.141 68 E HN 1.136 nan 8.360 nan 0.000 0.433 69 G N 0.529 109.375 108.800 0.076 0.000 2.508 69 G HA2 -0.289 3.671 3.960 0.001 0.000 0.220 69 G HA3 -0.289 3.671 3.960 0.001 0.000 0.220 69 G C 0.223 175.197 174.900 0.123 0.000 1.287 69 G CA -0.068 45.071 45.100 0.064 0.000 0.916 69 G HN 0.561 nan 8.290 nan 0.000 0.574 70 R N 0.804 121.353 120.500 0.081 0.000 2.276 70 R HA 0.363 4.703 4.340 0.001 0.000 0.203 70 R C 1.257 177.619 176.300 0.104 0.000 1.017 70 R CA 1.088 57.238 56.100 0.084 0.000 1.010 70 R CB -0.042 30.275 30.300 0.028 0.000 0.900 70 R HN 1.219 nan 8.270 nan 0.000 0.469 71 G N -1.508 107.324 108.800 0.054 0.000 2.559 71 G HA2 0.151 4.111 3.960 0.001 0.000 0.291 71 G HA3 0.151 4.111 3.960 0.001 0.000 0.291 71 G C -0.714 173.988 174.900 -0.329 0.000 1.424 71 G CA -0.805 44.181 45.100 -0.190 0.000 0.786 71 G HN -0.012 nan 8.290 nan 0.000 0.485 72 F N -0.033 119.541 119.950 -0.627 0.000 2.039 72 F HA 0.349 4.877 4.527 0.001 0.000 0.294 72 F C 0.997 176.661 175.800 -0.228 0.000 1.130 72 F CA 1.212 58.944 58.000 -0.447 0.000 1.189 72 F CB 0.170 38.920 39.000 -0.418 0.000 0.983 72 F HN 0.685 nan 8.300 nan 0.000 0.471 73 C N 0.843 119.987 119.300 -0.260 0.000 3.050 73 C HA 0.345 4.805 4.460 0.001 0.000 0.416 73 C C 0.857 175.761 174.990 -0.143 0.000 0.994 73 C CA -0.288 58.542 59.018 -0.312 0.000 1.222 73 C CB 0.051 27.493 27.740 -0.497 0.000 1.612 73 C HN 0.576 nan 8.230 nan 0.000 0.550 74 S N 3.684 119.304 115.700 -0.134 0.000 2.603 74 S HA 0.523 4.993 4.470 0.001 0.000 0.220 74 S C 1.035 175.583 174.600 -0.086 0.000 0.967 74 S CA 1.071 59.209 58.200 -0.103 0.000 0.920 74 S CB -0.141 63.004 63.200 -0.091 0.000 0.773 74 S HN 2.620 nan 8.310 nan 0.000 0.529 75 G N 0.242 108.998 108.800 -0.074 0.000 2.472 75 G HA2 0.219 4.179 3.960 0.001 0.000 0.205 75 G HA3 0.219 4.179 3.960 0.001 0.000 0.205 75 G C 0.012 174.916 174.900 0.006 0.000 1.270 75 G CA -0.592 44.502 45.100 -0.010 0.000 0.974 75 G HN 1.075 nan 8.290 nan 0.000 0.542 76 G N -0.180 108.682 108.800 0.103 0.000 2.441 76 G HA2 0.448 4.408 3.960 0.001 0.000 0.243 76 G HA3 0.448 4.408 3.960 0.001 0.000 0.243 76 G C 0.101 175.000 174.900 -0.002 0.000 1.281 76 G CA 0.749 45.913 45.100 0.108 0.000 0.854 76 G HN 0.748 nan 8.290 nan 0.000 0.560 77 D N 1.434 121.793 120.400 -0.069 0.000 2.458 77 D HA -0.046 4.594 4.640 0.001 0.000 0.243 77 D C 1.537 177.786 176.300 -0.085 0.000 1.146 77 D CA -0.351 53.593 54.000 -0.092 0.000 0.877 77 D CB 1.478 42.199 40.800 -0.131 0.000 1.176 77 D HN 0.011 nan 8.370 nan 0.000 0.461 78 V N 4.110 123.989 119.914 -0.058 0.000 2.515 78 V HA -0.185 3.935 4.120 0.001 0.000 0.250 78 V C 1.767 177.831 176.094 -0.051 0.000 1.058 78 V CA 1.450 63.725 62.300 -0.042 0.000 1.064 78 V CB -0.193 31.614 31.823 -0.027 0.000 0.675 78 V HN 0.584 nan 8.190 nan 0.000 0.461 79 D N -0.667 119.697 120.400 -0.059 0.000 2.259 79 D HA -0.038 4.602 4.640 0.001 0.000 0.216 79 D C 2.156 178.409 176.300 -0.078 0.000 0.961 79 D CA 0.718 54.686 54.000 -0.053 0.000 0.878 79 D CB 0.113 40.890 40.800 -0.038 0.000 1.009 79 D HN 0.471 nan 8.370 nan 0.000 0.490 80 E N -0.068 120.059 120.200 -0.123 0.000 2.358 80 E HA 0.049 4.400 4.350 0.001 0.000 0.195 80 E C 1.771 178.134 176.600 -0.395 0.000 1.010 80 E CA 0.299 56.590 56.400 -0.181 0.000 0.856 80 E CB 0.679 30.274 29.700 -0.175 0.000 0.795 80 E HN 0.285 nan 8.360 nan 0.000 0.504 81 I N -0.250 120.086 120.570 -0.391 0.000 3.341 81 I HA -0.057 4.113 4.170 0.001 0.000 0.243 81 I C 2.085 178.068 176.117 -0.224 0.000 1.094 81 I CA 0.095 61.067 61.300 -0.547 0.000 1.507 81 I CB -0.025 37.679 38.000 -0.494 0.000 1.441 81 I HN 0.003 nan 8.210 nan 0.000 0.465 82 I N 1.384 121.879 120.570 -0.125 0.000 2.127 82 I HA -0.235 3.935 4.170 0.001 0.000 0.241 82 I C 2.648 178.750 176.117 -0.026 0.000 1.075 82 I CA 1.969 63.241 61.300 -0.046 0.000 1.334 82 I CB -0.907 37.087 38.000 -0.008 0.000 1.040 82 I HN 0.335 nan 8.210 nan 0.000 0.405 83 G N 0.453 109.237 108.800 -0.028 0.000 2.440 83 G HA2 -0.272 3.689 3.960 0.001 0.000 0.218 83 G HA3 -0.272 3.689 3.960 0.001 0.000 0.218 83 G C 1.838 176.742 174.900 0.008 0.000 1.154 83 G CA 0.935 46.029 45.100 -0.009 0.000 0.767 83 G HN 0.517 nan 8.290 nan 0.000 0.552 84 A N 0.759 123.592 122.820 0.021 0.000 1.930 84 A HA -0.022 4.298 4.320 0.001 0.000 0.217 84 A C 2.641 180.264 177.584 0.065 0.000 1.175 84 A CA 2.636 54.721 52.037 0.081 0.000 0.627 84 A CB -1.081 18.054 19.000 0.225 0.000 0.815 84 A HN 0.571 nan 8.150 nan 0.000 0.443 85 T N -1.525 113.057 114.554 0.047 0.000 2.962 85 T HA -0.021 4.329 4.350 0.001 0.000 0.270 85 T C 1.638 176.345 174.700 0.011 0.000 1.088 85 T CA 1.260 63.366 62.100 0.009 0.000 1.127 85 T CB -0.566 68.288 68.868 -0.024 0.000 0.883 85 T HN 0.302 nan 8.240 nan 0.000 0.493 86 L N 1.876 123.107 121.223 0.014 0.000 2.450 86 L HA 0.076 4.417 4.340 0.001 0.000 0.224 86 L C 1.575 178.451 176.870 0.010 0.000 1.149 86 L CA 0.459 55.307 54.840 0.013 0.000 0.816 86 L CB -0.514 41.553 42.059 0.013 0.000 0.932 86 L HN 0.498 nan 8.230 nan 0.000 0.449 90 T N -0.210 114.343 114.554 -0.002 0.000 2.699 90 T HA -0.108 4.242 4.350 0.001 0.000 0.268 90 T C 1.889 176.589 174.700 0.001 0.000 1.036 90 T CA 2.356 64.457 62.100 0.002 0.000 1.147 90 T CB -0.541 68.327 68.868 0.000 0.000 0.862 90 T HN 0.616 nan 8.240 nan 0.000 0.446 91 A N 1.376 124.193 122.820 -0.006 0.000 1.898 91 A HA -0.058 4.263 4.320 0.001 0.000 0.216 91 A C 2.391 179.970 177.584 -0.008 0.000 1.181 91 A CA 1.400 53.432 52.037 -0.008 0.000 0.620 91 A CB -0.474 18.518 19.000 -0.012 0.000 0.819 91 A HN 0.375 nan 8.150 nan 0.000 0.442 92 R N -0.650 119.841 120.500 -0.014 0.000 2.092 92 R HA 0.047 4.387 4.340 0.001 0.000 0.231 92 R C 2.016 178.327 176.300 0.019 0.000 1.119 92 R CA 1.112 57.199 56.100 -0.022 0.000 0.970 92 R CB -0.404 29.860 30.300 -0.061 0.000 0.864 92 R HN 0.524 nan 8.270 nan 0.000 0.440 93 L N 0.214 121.456 121.223 0.031 0.000 2.042 93 L HA -0.224 4.116 4.340 0.001 0.000 0.210 93 L C 2.306 179.232 176.870 0.092 0.000 1.076 93 L CA 0.917 55.806 54.840 0.082 0.000 0.749 93 L CB -0.416 41.677 42.059 0.058 0.000 0.893 93 L HN 0.226 nan 8.230 nan 0.000 0.432 94 L N -0.283 120.962 121.223 0.037 0.000 2.056 94 L HA -0.193 4.147 4.340 0.001 0.000 0.207 94 L C 2.053 178.919 176.870 -0.007 0.000 1.078 94 L CA 1.805 56.650 54.840 0.009 0.000 0.749 94 L CB -0.593 41.462 42.059 -0.007 0.000 0.901 94 L HN 0.169 nan 8.230 nan 0.000 0.433 95 D N -0.906 119.496 120.400 0.003 0.000 2.123 95 D HA -0.247 4.394 4.640 0.001 0.000 0.196 95 D C 1.982 178.274 176.300 -0.013 0.000 0.992 95 D CA 1.532 55.524 54.000 -0.013 0.000 0.833 95 D CB -0.269 40.525 40.800 -0.009 0.000 0.954 95 D HN 0.418 nan 8.370 nan 0.000 0.455 96 F N 2.017 121.917 119.950 -0.083 0.000 2.113 96 F HA -0.116 4.411 4.527 0.000 0.000 0.297 96 F C 1.848 177.590 175.800 -0.096 0.000 1.103 96 F CA 1.238 59.191 58.000 -0.079 0.000 1.248 96 F CB -0.330 38.653 39.000 -0.028 0.000 0.999 96 F HN -0.132 nan 8.300 nan 0.000 0.475 97 N N 0.669 119.180 118.700 -0.316 0.000 2.309 97 N HA -0.142 4.598 4.740 0.001 0.000 0.182 97 N C 1.161 176.469 175.510 -0.336 0.000 1.018 97 N CA 0.490 53.293 53.050 -0.412 0.000 0.876 97 N CB -0.360 38.038 38.487 -0.149 0.000 0.972 97 N HN 0.333 nan 8.380 nan 0.000 0.434 101 G N 1.315 109.973 108.800 -0.237 0.000 2.442 101 G HA2 -0.169 3.791 3.960 0.001 0.000 0.219 101 G HA3 -0.169 3.791 3.960 0.001 0.000 0.219 101 G C 1.436 176.271 174.900 -0.108 0.000 1.141 101 G CA 1.282 46.292 45.100 -0.151 0.000 0.763 101 G HN 0.633 nan 8.290 nan 0.000 0.554 102 Q N -0.413 119.322 119.800 -0.110 0.000 2.124 102 Q HA -0.056 4.284 4.340 0.001 0.000 0.202 102 Q C 2.870 178.849 176.000 -0.035 0.000 0.977 102 Q CA 1.167 56.928 55.803 -0.070 0.000 0.850 102 Q CB -0.151 28.551 28.738 -0.061 0.000 0.901 102 Q HN 0.411 nan 8.270 nan 0.000 0.429 103 V N -0.100 119.804 119.914 -0.017 0.000 2.295 103 V HA -0.245 3.876 4.120 0.001 0.000 0.246 103 V C 2.192 178.307 176.094 0.036 0.000 1.049 103 V CA 1.491 63.815 62.300 0.040 0.000 1.024 103 V CB -0.457 31.439 31.823 0.121 0.000 0.648 103 V HN 0.195 nan 8.190 nan 0.000 0.447 104 V N -0.179 119.751 119.914 0.027 0.000 2.343 104 V HA -0.276 3.844 4.120 0.001 0.000 0.247 104 V C 2.566 178.659 176.094 -0.000 0.000 1.051 104 V CA 2.411 64.731 62.300 0.034 0.000 1.036 104 V CB -0.768 31.077 31.823 0.037 0.000 0.654 104 V HN 0.479 nan 8.190 nan 0.000 0.451 105 R N 0.025 120.504 120.500 -0.035 0.000 2.081 105 R HA -0.161 4.179 4.340 0.001 0.000 0.235 105 R C 2.306 178.578 176.300 -0.047 0.000 1.131 105 R CA 1.621 57.686 56.100 -0.058 0.000 0.960 105 R CB -0.434 29.817 30.300 -0.082 0.000 0.856 105 R HN 0.501 nan 8.270 nan 0.000 0.436 106 A N 0.101 122.902 122.820 -0.033 0.000 1.933 106 A HA -0.103 4.218 4.320 0.001 0.000 0.218 106 A C 2.224 179.779 177.584 -0.049 0.000 1.175 106 A CA 1.502 53.518 52.037 -0.035 0.000 0.628 106 A CB -0.450 18.545 19.000 -0.009 0.000 0.814 106 A HN 0.227 nan 8.150 nan 0.000 0.444 107 V N 0.277 120.181 119.914 -0.017 0.000 2.343 107 V HA -0.224 3.896 4.120 0.001 0.000 0.247 107 V C 2.617 178.683 176.094 -0.047 0.000 1.051 107 V CA 1.955 64.247 62.300 -0.014 0.000 1.036 107 V CB -0.775 31.073 31.823 0.041 0.000 0.654 107 V HN 0.453 nan 8.190 nan 0.000 0.451 108 R N 0.802 121.282 120.500 -0.033 0.000 2.193 108 R HA -0.126 4.215 4.340 0.001 0.000 0.229 108 R C 1.865 178.121 176.300 -0.073 0.000 1.110 108 R CA 1.368 57.445 56.100 -0.038 0.000 0.988 108 R CB -0.489 29.801 30.300 -0.017 0.000 0.871 108 R HN 0.882 nan 8.270 nan 0.000 0.458 109 E N -1.181 118.961 120.200 -0.097 0.000 2.538 109 E HA 0.098 4.449 4.350 0.001 0.000 0.207 109 E C -0.329 176.161 176.600 -0.184 0.000 1.002 109 E CA -0.338 55.995 56.400 -0.113 0.000 0.952 109 E CB 0.032 29.682 29.700 -0.083 0.000 1.031 109 E HN -0.087 nan 8.360 nan 0.000 0.476 110 C N 3.598 122.719 119.300 -0.299 0.000 2.657 110 C HA 0.130 4.591 4.460 0.001 0.000 0.420 110 C C -1.488 173.160 174.990 -0.569 0.000 1.323 110 C CA -1.012 57.636 59.018 -0.616 0.000 1.894 110 C CB 0.560 27.615 27.740 -1.142 0.000 2.681 110 C HN 0.397 nan 8.230 nan 0.000 0.613 111 P HA 0.199 nan 4.420 nan 0.000 0.226 111 P C -0.792 176.492 177.300 -0.026 0.000 1.758 111 P CA 0.398 63.395 63.100 -0.171 0.000 0.896 111 P CB -0.543 31.165 31.700 0.012 0.000 1.784 112 F N -3.120 116.864 119.950 0.057 0.000 2.725 112 F HA 0.575 5.102 4.527 0.000 0.000 0.309 112 F C -3.196 172.647 175.800 0.071 0.000 1.132 112 F CA -3.388 54.653 58.000 0.068 0.000 0.957 112 F CB 0.093 39.129 39.000 0.060 0.000 1.286 112 F HN -0.356 nan 8.300 nan 0.000 0.440 113 P HA 0.281 nan 4.420 nan 0.000 0.271 113 P C -0.811 176.684 177.300 0.325 0.000 1.216 113 P CA -0.193 63.065 63.100 0.264 0.000 0.776 113 P CB 1.552 33.406 31.700 0.255 0.000 0.881 114 V N 5.014 125.088 119.914 0.267 0.000 2.459 114 V HA 0.411 4.531 4.120 0.001 0.000 0.295 114 V C 0.360 176.603 176.094 0.248 0.000 1.029 114 V CA -0.482 61.967 62.300 0.247 0.000 0.874 114 V CB 1.425 33.361 31.823 0.187 0.000 0.985 114 V HN 0.357 nan 8.190 nan 0.000 0.438 115 I N 3.804 124.493 120.570 0.197 0.000 2.418 115 I HA 0.679 4.850 4.170 0.001 0.000 0.287 115 I C 0.283 176.475 176.117 0.124 0.000 1.008 115 I CA -0.497 60.910 61.300 0.178 0.000 1.104 115 I CB 1.903 39.954 38.000 0.085 0.000 1.264 115 I HN 0.659 nan 8.210 nan 0.000 0.438 116 A N 5.145 128.019 122.820 0.089 0.000 2.260 116 A HA 0.799 5.119 4.320 0.001 0.000 0.308 116 A C 0.106 177.647 177.584 -0.072 0.000 1.254 116 A CA -0.489 51.541 52.037 -0.012 0.000 0.874 116 A CB 0.627 19.538 19.000 -0.148 0.000 1.153 116 A HN 0.790 nan 8.150 nan 0.000 0.527 117 A N 3.999 126.809 122.820 -0.016 0.000 2.391 117 A HA 0.596 4.916 4.320 0.001 0.000 0.316 117 A C -0.237 177.334 177.584 -0.021 0.000 1.381 117 A CA -0.242 51.809 52.037 0.023 0.000 0.998 117 A CB -0.358 18.708 19.000 0.111 0.000 1.147 117 A HN 0.797 nan 8.150 nan 0.000 0.545 118 L N 3.350 124.497 121.223 -0.126 0.000 2.325 118 L HA 0.751 5.092 4.340 0.001 0.000 0.278 118 L C -0.030 176.829 176.870 -0.018 0.000 1.023 118 L CA -0.774 53.902 54.840 -0.272 0.000 0.811 118 L CB 1.702 43.491 42.059 -0.450 0.000 1.249 118 L HN 1.021 nan 8.230 nan 0.000 0.431 119 H N 0.105 119.107 119.070 -0.114 0.000 3.060 119 H HA 0.603 5.159 4.556 0.000 0.000 0.330 119 H C 0.016 175.308 175.328 -0.059 0.000 1.305 119 H CA -0.359 55.647 56.048 -0.070 0.000 1.209 119 H CB 0.724 30.473 29.762 -0.022 0.000 1.913 119 H HN 0.788 nan 8.280 nan 0.000 0.534 120 G N -0.063 108.708 108.800 -0.048 0.000 2.582 120 G HA2 -0.281 3.679 3.960 0.001 0.000 0.300 120 G HA3 -0.281 3.679 3.960 0.001 0.000 0.300 120 G C -0.081 174.711 174.900 -0.180 0.000 1.300 120 G CA 0.163 45.210 45.100 -0.088 0.000 0.959 120 G HN 1.357 nan 8.290 nan 0.000 0.548 121 V N 0.940 120.762 119.914 -0.153 0.000 2.572 121 V HA 0.558 4.678 4.120 0.001 0.000 0.291 121 V C 0.810 176.803 176.094 -0.169 0.000 1.039 121 V CA 0.787 62.992 62.300 -0.159 0.000 1.055 121 V CB 0.679 32.433 31.823 -0.114 0.000 0.969 121 V HN 2.228 nan 8.190 nan 0.000 0.482 122 A N 6.506 129.188 122.820 -0.232 0.000 2.483 122 A HA 0.892 5.213 4.320 0.001 0.000 0.308 122 A C -0.152 177.315 177.584 -0.196 0.000 1.291 122 A CA 0.061 52.004 52.037 -0.156 0.000 0.774 122 A CB 0.850 19.649 19.000 -0.334 0.000 1.134 122 A HN 1.789 nan 8.150 nan 0.000 0.471 123 A N 1.622 124.350 122.820 -0.152 0.000 2.374 123 A HA 0.926 5.247 4.320 0.001 0.000 0.317 123 A C 0.942 178.397 177.584 -0.214 0.000 1.094 123 A CA 0.249 52.159 52.037 -0.212 0.000 0.765 123 A CB 0.746 19.645 19.000 -0.169 0.000 1.268 123 A HN 2.690 nan 8.150 nan 0.000 0.438 124 G N 0.777 109.348 108.800 -0.383 0.000 2.583 124 G HA2 0.028 3.988 3.960 0.001 0.000 0.292 124 G HA3 0.028 3.988 3.960 0.001 0.000 0.292 124 G C 1.441 176.362 174.900 0.036 0.000 1.203 124 G CA 1.642 46.454 45.100 -0.479 0.000 0.987 124 G HN 2.218 nan 8.290 nan 0.000 0.554 125 A N -0.235 122.748 122.820 0.273 0.000 1.978 125 A HA 0.181 4.502 4.320 0.001 0.000 0.220 125 A C 2.959 180.678 177.584 0.225 0.000 1.170 125 A CA 2.831 55.082 52.037 0.358 0.000 0.636 125 A CB -1.183 18.063 19.000 0.409 0.000 0.810 125 A HN 2.213 nan 8.150 nan 0.000 0.448 126 G N -0.575 108.292 108.800 0.112 0.000 2.418 126 G HA2 -0.005 3.956 3.960 0.001 0.000 0.217 126 G HA3 -0.005 3.956 3.960 0.001 0.000 0.217 126 G C 1.708 176.728 174.900 0.200 0.000 1.158 126 G CA 1.342 46.526 45.100 0.140 0.000 0.771 126 G HN 0.815 nan 8.290 nan 0.000 0.545 127 A N -0.006 122.831 122.820 0.029 0.000 1.969 127 A HA 0.161 4.482 4.320 0.001 0.000 0.218 127 A C 2.539 180.237 177.584 0.190 0.000 1.169 127 A CA 1.701 53.705 52.037 -0.055 0.000 0.635 127 A CB -0.342 18.232 19.000 -0.710 0.000 0.810 127 A HN 0.267 nan 8.150 nan 0.000 0.445 128 V N -0.023 120.070 119.914 0.299 0.000 2.488 128 V HA -0.165 3.955 4.120 0.001 0.000 0.246 128 V C 2.464 178.731 176.094 0.287 0.000 1.046 128 V CA 1.415 63.950 62.300 0.391 0.000 1.053 128 V CB -0.778 31.285 31.823 0.400 0.000 0.679 128 V HN 0.536 nan 8.190 nan 0.000 0.458 129 L N 0.427 121.811 121.223 0.268 0.000 2.046 129 L HA -0.180 4.160 4.340 0.001 0.000 0.208 129 L C 2.798 179.807 176.870 0.233 0.000 1.077 129 L CA 1.666 56.654 54.840 0.246 0.000 0.747 129 L CB -0.800 41.420 42.059 0.268 0.000 0.896 129 L HN 0.377 nan 8.230 nan 0.000 0.432 130 A N -0.028 122.932 122.820 0.234 0.000 1.877 130 A HA -0.243 4.077 4.320 0.001 0.000 0.216 130 A C 2.196 179.890 177.584 0.184 0.000 1.186 130 A CA 1.746 53.862 52.037 0.132 0.000 0.620 130 A CB -0.745 18.300 19.000 0.074 0.000 0.822 130 A HN 0.330 nan 8.150 nan 0.000 0.443 131 L N -0.445 120.926 121.223 0.247 0.000 2.131 131 L HA -0.031 4.309 4.340 0.001 0.000 0.210 131 L C 2.536 179.482 176.870 0.127 0.000 1.092 131 L CA 1.981 56.940 54.840 0.199 0.000 0.759 131 L CB -0.535 41.697 42.059 0.288 0.000 0.903 131 L HN 0.338 nan 8.230 nan 0.000 0.435 132 A N -0.454 122.449 122.820 0.138 0.000 2.016 132 A HA 0.345 4.665 4.320 0.001 0.000 0.217 132 A C 1.522 179.147 177.584 0.069 0.000 1.162 132 A CA 0.570 52.666 52.037 0.099 0.000 0.662 132 A CB -0.965 18.099 19.000 0.106 0.000 0.812 132 A HN 0.464 nan 8.150 nan 0.000 0.450 133 A N 0.375 123.246 122.820 0.085 0.000 2.507 133 A HA 0.214 4.535 4.320 0.001 0.000 0.235 133 A C 0.737 178.334 177.584 0.021 0.000 1.070 133 A CA 0.354 52.439 52.037 0.080 0.000 0.768 133 A CB 0.166 19.231 19.000 0.107 0.000 1.011 133 A HN 0.437 nan 8.150 nan 0.000 0.502 134 D N -0.018 120.391 120.400 0.015 0.000 2.149 134 D HA 0.012 4.652 4.640 0.001 0.000 0.201 134 D C -0.338 175.713 176.300 -0.415 0.000 0.972 134 D CA 1.529 55.422 54.000 -0.179 0.000 0.835 134 D CB 0.005 40.739 40.800 -0.110 0.000 0.966 134 D HN 0.500 nan 8.370 nan 0.000 0.476 135 F N -0.122 119.835 119.950 0.012 0.000 2.540 135 F HA 0.426 4.953 4.527 0.000 0.000 0.317 135 F C 0.203 176.010 175.800 0.010 0.000 1.104 135 F CA -1.019 56.984 58.000 0.006 0.000 0.913 135 F CB 1.797 40.796 39.000 -0.003 0.000 1.170 135 F HN -0.564 nan 8.300 nan 0.000 0.450 136 R N 2.108 122.714 120.500 0.176 0.000 2.320 136 R HA 0.591 4.931 4.340 0.001 0.000 0.319 136 R C -1.508 174.856 176.300 0.106 0.000 0.969 136 R CA -0.609 55.560 56.100 0.114 0.000 0.857 136 R CB 1.746 32.126 30.300 0.134 0.000 1.160 136 R HN 0.398 nan 8.270 nan 0.000 0.491 137 V N 2.938 122.891 119.914 0.065 0.000 2.333 137 V HA 0.596 4.717 4.120 0.001 0.000 0.274 137 V C -0.106 175.996 176.094 0.014 0.000 1.028 137 V CA -0.544 61.783 62.300 0.045 0.000 0.851 137 V CB 1.270 33.111 31.823 0.030 0.000 1.000 137 V HN 0.846 nan 8.190 nan 0.000 0.456 138 A N 4.135 126.970 122.820 0.024 0.000 2.371 138 A HA 0.791 5.111 4.320 0.001 0.000 0.311 138 A C -0.592 177.003 177.584 0.018 0.000 1.068 138 A CA -0.699 51.341 52.037 0.005 0.000 0.744 138 A CB 1.415 20.431 19.000 0.026 0.000 1.239 138 A HN 0.813 nan 8.150 nan 0.000 0.435 139 D N 1.799 122.211 120.400 0.019 0.000 2.388 139 D HA 0.437 5.078 4.640 0.001 0.000 0.254 139 D C -2.241 174.070 176.300 0.019 0.000 1.111 139 D CA -1.967 52.047 54.000 0.023 0.000 0.993 139 D CB 0.629 41.444 40.800 0.025 0.000 1.118 139 D HN 0.085 nan 8.370 nan 0.000 0.502 140 P HA -0.046 nan 4.420 nan 0.000 0.226 140 P C 1.021 178.329 177.300 0.012 0.000 1.153 140 P CA 1.264 64.374 63.100 0.017 0.000 0.777 140 P CB -0.018 31.691 31.700 0.015 0.000 0.794 141 S N -2.923 112.784 115.700 0.013 0.000 2.603 141 S HA 0.022 4.492 4.470 0.001 0.000 0.220 141 S C 0.856 175.441 174.600 -0.025 0.000 0.967 141 S CA 0.081 58.284 58.200 0.006 0.000 0.920 141 S CB -1.382 61.834 63.200 0.026 0.000 0.773 141 S HN -0.006 nan 8.310 nan 0.000 0.529 142 T N 3.788 118.313 114.554 -0.047 0.000 2.853 142 T HA 0.246 4.596 4.350 0.001 0.000 0.298 142 T C -0.063 174.547 174.700 -0.150 0.000 0.978 142 T CA 0.114 62.121 62.100 -0.154 0.000 1.152 142 T CB 0.192 68.941 68.868 -0.198 0.000 0.914 142 T HN 0.404 nan 8.240 nan 0.000 0.539 143 R N 2.698 123.064 120.500 -0.224 0.000 2.422 143 R HA 0.342 4.683 4.340 0.001 0.000 0.307 143 R C -1.028 175.144 176.300 -0.213 0.000 1.004 143 R CA -0.521 55.502 56.100 -0.129 0.000 0.882 143 R CB 1.006 31.260 30.300 -0.077 0.000 1.164 143 R HN 0.473 nan 8.270 nan 0.000 0.489 144 F N 1.694 121.587 119.950 -0.096 0.000 2.399 144 F HA 0.511 5.038 4.527 0.000 0.000 0.342 144 F C 0.765 176.453 175.800 -0.186 0.000 1.106 144 F CA -0.271 57.619 58.000 -0.183 0.000 1.196 144 F CB 1.484 40.407 39.000 -0.129 0.000 1.163 144 F HN 0.463 nan 8.300 nan 0.000 0.547 145 A N 3.546 126.281 122.820 -0.142 0.000 2.442 145 A HA 0.623 4.944 4.320 0.001 0.000 0.284 145 A C -1.428 175.970 177.584 -0.309 0.000 1.058 145 A CA -0.563 51.400 52.037 -0.123 0.000 0.738 145 A CB 0.120 19.066 19.000 -0.090 0.000 1.242 145 A HN 0.596 nan 8.150 nan 0.000 0.421 146 F N 3.473 123.414 119.950 -0.015 0.000 2.509 146 F HA 0.256 4.783 4.527 0.000 0.000 0.344 146 F C 0.910 176.601 175.800 -0.181 0.000 1.197 146 F CA -0.437 57.519 58.000 -0.072 0.000 1.294 146 F CB 0.783 39.849 39.000 0.110 0.000 1.643 146 F HN 0.512 nan 8.300 nan 0.000 0.596 147 L N -1.994 119.033 121.223 -0.327 0.000 2.783 147 L HA 0.323 4.663 4.340 0.001 0.000 0.236 147 L C 0.963 177.711 176.870 -0.202 0.000 1.225 147 L CA -0.054 54.669 54.840 -0.195 0.000 1.026 147 L CB -1.940 40.026 42.059 -0.155 0.000 1.314 147 L HN 0.126 nan 8.230 nan 0.000 0.489 148 F N 1.036 121.057 119.950 0.118 0.000 2.120 148 F HA -0.222 4.305 4.527 0.001 0.000 0.300 148 F C 2.705 178.551 175.800 0.078 0.000 1.095 148 F CA 1.916 59.976 58.000 0.100 0.000 1.249 148 F CB -1.547 37.521 39.000 0.112 0.000 0.995 148 F HN 0.414 nan 8.300 nan 0.000 0.480 149 T N -1.484 113.211 114.554 0.235 0.000 2.929 149 T HA -0.128 4.222 4.350 0.001 0.000 0.271 149 T C 1.845 176.604 174.700 0.099 0.000 1.085 149 T CA 0.697 62.888 62.100 0.151 0.000 1.125 149 T CB -0.348 68.593 68.868 0.122 0.000 0.874 149 T HN 0.213 nan 8.240 nan 0.000 0.494 150 R N 1.368 121.912 120.500 0.073 0.000 2.280 150 R HA 0.080 4.420 4.340 0.001 0.000 0.207 150 R C 2.185 178.513 176.300 0.047 0.000 1.043 150 R CA 1.095 57.221 56.100 0.043 0.000 1.006 150 R CB -0.659 29.649 30.300 0.014 0.000 0.885 150 R HN 0.635 nan 8.270 nan 0.000 0.467 151 V N -3.632 116.325 119.914 0.072 0.000 3.483 151 V HA 0.466 4.587 4.120 0.001 0.000 0.301 151 V C 0.976 177.120 176.094 0.083 0.000 1.389 151 V CA 0.410 62.754 62.300 0.074 0.000 1.101 151 V CB 0.206 32.081 31.823 0.086 0.000 0.971 151 V HN 0.321 nan 8.190 nan 0.000 0.434 152 G N 0.605 109.457 108.800 0.086 0.000 2.141 152 G HA2 -0.205 3.755 3.960 0.001 0.000 0.242 152 G HA3 -0.205 3.755 3.960 0.001 0.000 0.242 152 G C -0.160 174.795 174.900 0.091 0.000 0.982 152 G CA 0.462 45.609 45.100 0.077 0.000 0.662 152 G HN 0.577 nan 8.290 nan 0.000 0.527 153 L N 0.670 121.970 121.223 0.129 0.000 2.365 153 L HA 0.741 5.081 4.340 0.001 0.000 0.267 153 L C 1.335 178.285 176.870 0.133 0.000 1.033 153 L CA -0.420 54.498 54.840 0.130 0.000 0.802 153 L CB 1.582 43.743 42.059 0.171 0.000 1.267 153 L HN 0.363 nan 8.230 nan 0.000 0.457 154 S N -0.795 114.953 115.700 0.079 0.000 2.617 154 S HA 0.224 4.694 4.470 0.001 0.000 0.269 154 S C 0.970 175.616 174.600 0.076 0.000 1.292 154 S CA -0.109 58.130 58.200 0.066 0.000 1.010 154 S CB 1.437 64.648 63.200 0.019 0.000 0.944 154 S HN 0.774 nan 8.310 nan 0.000 0.536 155 G N 0.447 109.316 108.800 0.115 0.000 2.679 155 G HA2 0.198 4.159 3.960 0.001 0.000 0.212 155 G HA3 0.198 4.159 3.960 0.001 0.000 0.212 155 G C 0.776 175.663 174.900 -0.022 0.000 1.137 155 G CA 0.090 45.292 45.100 0.169 0.000 0.787 155 G HN 1.107 nan 8.290 nan 0.000 0.534 156 G N 0.364 109.123 108.800 -0.069 0.000 3.316 156 G HA2 0.395 4.355 3.960 0.001 0.000 0.255 156 G HA3 0.395 4.355 3.960 0.001 0.000 0.255 156 G C -0.580 174.195 174.900 -0.209 0.000 0.880 156 G CA -0.261 44.779 45.100 -0.100 0.000 1.956 156 G HN 0.350 nan 8.290 nan 0.000 0.634 160 A N 1.052 123.901 122.820 0.048 0.000 1.933 160 A HA 0.389 4.709 4.320 0.001 0.000 0.218 160 A C 2.573 180.160 177.584 0.005 0.000 1.175 160 A CA 2.546 54.629 52.037 0.077 0.000 0.628 160 A CB -0.455 18.645 19.000 0.167 0.000 0.814 160 A HN 1.220 nan 8.150 nan 0.000 0.444 161 A N -2.252 120.571 122.820 0.005 0.000 2.119 161 A HA 0.124 4.444 4.320 0.001 0.000 0.216 161 A C 1.924 179.520 177.584 0.019 0.000 1.152 161 A CA 1.209 53.239 52.037 -0.013 0.000 0.708 161 A CB -0.534 18.460 19.000 -0.011 0.000 0.805 161 A HN 0.715 nan 8.150 nan 0.000 0.460 162 Y N 0.072 120.334 120.300 -0.062 0.000 2.201 162 Y HA 0.054 4.604 4.550 0.001 0.000 0.292 162 Y C 1.818 177.683 175.900 -0.058 0.000 1.119 162 Y CA 1.546 59.612 58.100 -0.056 0.000 1.127 162 Y CB -0.159 38.271 38.460 -0.049 0.000 1.019 162 Y HN 0.166 nan 8.280 nan 0.000 0.514 163 L N -0.596 120.670 121.223 0.071 0.000 2.072 163 L HA -0.152 4.188 4.340 0.001 0.000 0.205 163 L C 2.323 179.112 176.870 -0.135 0.000 1.079 163 L CA 0.813 55.630 54.840 -0.039 0.000 0.752 163 L CB -0.628 41.485 42.059 0.090 0.000 0.906 163 L HN 0.302 nan 8.230 nan 0.000 0.436 164 L N 0.842 121.981 121.223 -0.140 0.000 2.017 164 L HA -0.093 4.247 4.340 0.001 0.000 0.208 164 L C -0.528 176.229 176.870 -0.188 0.000 1.073 164 L CA 2.119 56.830 54.840 -0.214 0.000 0.745 164 L CB -1.499 40.341 42.059 -0.366 0.000 0.894 164 L HN 0.088 nan 8.230 nan 0.000 0.432 165 P HA -0.136 nan 4.420 nan 0.000 0.222 165 P C 1.284 178.486 177.300 -0.164 0.000 1.147 165 P CA 1.420 64.428 63.100 -0.153 0.000 0.790 165 P CB -0.136 31.476 31.700 -0.148 0.000 0.780 166 R N -0.937 119.435 120.500 -0.213 0.000 2.276 166 R HA 0.047 4.387 4.340 0.001 0.000 0.203 166 R C 1.804 178.014 176.300 -0.150 0.000 1.017 166 R CA 0.488 56.462 56.100 -0.209 0.000 1.010 166 R CB -0.302 29.813 30.300 -0.309 0.000 0.900 166 R HN 0.126 nan 8.270 nan 0.000 0.469 167 V N -0.442 119.390 119.914 -0.137 0.000 2.581 167 V HA -0.060 4.061 4.120 0.001 0.000 0.240 167 V C 1.681 177.719 176.094 -0.094 0.000 1.054 167 V CA 1.211 63.443 62.300 -0.112 0.000 1.076 167 V CB 0.865 32.621 31.823 -0.113 0.000 0.748 167 V HN 0.220 nan 8.190 nan 0.000 0.474 168 V N -2.229 117.631 119.914 -0.090 0.000 3.477 168 V HA 0.781 4.901 4.120 0.001 0.000 0.297 168 V C 0.664 176.774 176.094 0.026 0.000 1.433 168 V CA 0.155 62.435 62.300 -0.033 0.000 1.052 168 V CB -0.367 31.420 31.823 -0.060 0.000 0.895 168 V HN 0.811 nan 8.190 nan 0.000 0.438 169 G N 0.570 109.345 108.800 -0.043 0.000 2.692 169 G HA2 -0.108 3.853 3.960 0.001 0.000 0.686 169 G HA3 -0.108 3.853 3.960 0.001 0.000 0.686 169 G C -0.320 174.531 174.900 -0.081 0.000 1.243 169 G CA -0.092 44.970 45.100 -0.064 0.000 0.782 169 G HN 0.789 nan 8.290 nan 0.000 0.625 170 L N 2.037 123.201 121.223 -0.099 0.000 2.083 170 L HA 0.221 4.561 4.340 0.001 0.000 0.209 170 L C 2.667 179.479 176.870 -0.097 0.000 1.083 170 L CA 3.480 58.263 54.840 -0.094 0.000 0.752 170 L CB -0.826 41.181 42.059 -0.086 0.000 0.899 170 L HN 1.186 nan 8.230 nan 0.000 0.433 171 G N -1.798 106.916 108.800 -0.144 0.000 2.404 171 G HA2 -0.249 3.712 3.960 0.001 0.000 0.215 171 G HA3 -0.249 3.712 3.960 0.001 0.000 0.215 171 G C 1.443 176.269 174.900 -0.123 0.000 1.174 171 G CA 0.774 45.776 45.100 -0.163 0.000 0.780 171 G HN 0.518 nan 8.290 nan 0.000 0.537 172 H N 0.881 119.912 119.070 -0.064 0.000 2.389 172 H HA 0.074 4.630 4.556 0.001 0.000 0.299 172 H C 2.915 178.185 175.328 -0.096 0.000 1.081 172 H CA 1.072 57.078 56.048 -0.070 0.000 1.345 172 H CB -0.568 29.146 29.762 -0.079 0.000 1.393 172 H HN 0.375 nan 8.280 nan 0.000 0.520 173 A N 0.477 123.295 122.820 -0.004 0.000 1.902 173 A HA -0.168 4.153 4.320 0.001 0.000 0.217 173 A C 2.626 180.166 177.584 -0.072 0.000 1.181 173 A CA 2.141 54.121 52.037 -0.096 0.000 0.623 173 A CB -0.920 18.006 19.000 -0.123 0.000 0.818 173 A HN 0.398 nan 8.150 nan 0.000 0.443 174 T N -0.776 113.752 114.554 -0.044 0.000 2.746 174 T HA -0.165 4.185 4.350 0.001 0.000 0.267 174 T C 2.068 176.768 174.700 -0.001 0.000 1.039 174 T CA 1.619 63.704 62.100 -0.025 0.000 1.142 174 T CB -0.233 68.619 68.868 -0.026 0.000 0.866 174 T HN 0.599 nan 8.240 nan 0.000 0.444 175 R N 0.204 120.712 120.500 0.013 0.000 2.073 175 R HA -0.046 4.294 4.340 0.001 0.000 0.234 175 R C 2.200 178.527 176.300 0.044 0.000 1.134 175 R CA 1.190 57.311 56.100 0.036 0.000 0.952 175 R CB -0.395 29.942 30.300 0.061 0.000 0.850 175 R HN 0.219 nan 8.270 nan 0.000 0.433 176 L N 0.871 122.111 121.223 0.030 0.000 2.017 176 L HA -0.037 4.303 4.340 0.001 0.000 0.208 176 L C 1.240 178.165 176.870 0.092 0.000 1.073 176 L CA 1.389 56.263 54.840 0.057 0.000 0.745 176 L CB -0.484 41.556 42.059 -0.032 0.000 0.894 176 L HN 0.156 nan 8.230 nan 0.000 0.432 180 G N 1.477 110.335 108.800 0.096 0.000 2.198 180 G HA2 -0.227 3.733 3.960 0.001 0.000 0.260 180 G HA3 -0.227 3.733 3.960 0.001 0.000 0.260 180 G C -0.177 174.765 174.900 0.069 0.000 1.025 180 G CA 0.584 45.741 45.100 0.094 0.000 0.769 180 G HN 0.315 nan 8.290 nan 0.000 0.507 181 D N 0.460 120.906 120.400 0.076 0.000 2.339 181 D HA 0.433 5.074 4.640 0.001 0.000 0.245 181 D C 1.044 177.387 176.300 0.071 0.000 1.115 181 D CA 0.317 54.352 54.000 0.058 0.000 0.917 181 D CB 0.693 41.524 40.800 0.052 0.000 1.192 181 D HN 0.077 nan 8.370 nan 0.000 0.428 182 T N 0.775 115.359 114.554 0.049 0.000 2.928 182 T HA 0.192 4.542 4.350 0.001 0.000 0.305 182 T C 0.129 174.876 174.700 0.079 0.000 1.035 182 T CA -0.237 61.896 62.100 0.054 0.000 1.145 182 T CB 0.485 69.368 68.868 0.026 0.000 0.963 182 T HN -0.017 nan 8.240 nan 0.000 0.545 183 V N 5.916 125.904 119.914 0.125 0.000 2.313 183 V HA 0.322 4.443 4.120 0.001 0.000 0.278 183 V C 0.615 176.806 176.094 0.161 0.000 1.017 183 V CA -0.777 61.604 62.300 0.135 0.000 0.823 183 V CB 0.787 32.705 31.823 0.158 0.000 1.010 183 V HN 0.740 nan 8.190 nan 0.000 0.443 184 R N 2.739 123.296 120.500 0.095 0.000 2.583 184 R HA 0.523 4.863 4.340 0.001 0.000 0.268 184 R C 1.677 178.036 176.300 0.099 0.000 1.101 184 R CA 0.106 56.255 56.100 0.081 0.000 1.180 184 R CB 0.506 30.831 30.300 0.042 0.000 1.128 184 R HN 0.709 nan 8.270 nan 0.000 0.568 185 A N 2.156 125.025 122.820 0.082 0.000 1.917 185 A HA -0.127 4.193 4.320 0.001 0.000 0.219 185 A C -0.682 176.939 177.584 0.062 0.000 1.182 185 A CA 1.523 53.614 52.037 0.089 0.000 0.633 185 A CB -1.384 17.649 19.000 0.055 0.000 0.819 185 A HN 0.569 nan 8.150 nan 0.000 0.448 186 P HA -0.126 nan 4.420 nan 0.000 0.216 186 P C 1.480 178.784 177.300 0.006 0.000 1.153 186 P CA 1.427 64.539 63.100 0.021 0.000 0.844 186 P CB -0.039 31.670 31.700 0.015 0.000 0.787 187 E N -0.012 120.190 120.200 0.003 0.000 2.051 187 E HA -0.191 4.160 4.350 0.001 0.000 0.192 187 E C 1.945 178.510 176.600 -0.058 0.000 0.991 187 E CA 1.226 57.606 56.400 -0.033 0.000 0.799 187 E CB -0.581 29.101 29.700 -0.029 0.000 0.748 187 E HN 0.020 nan 8.360 nan 0.000 0.449 188 A N 1.555 124.369 122.820 -0.011 0.000 1.883 188 A HA -0.247 4.073 4.320 0.001 0.000 0.217 188 A C 2.180 179.738 177.584 -0.044 0.000 1.186 188 A CA 1.750 53.764 52.037 -0.039 0.000 0.624 188 A CB -0.658 18.414 19.000 0.120 0.000 0.822 188 A HN 0.330 nan 8.150 nan 0.000 0.444 189 E N -0.152 120.049 120.200 0.002 0.000 2.051 189 E HA -0.207 4.144 4.350 0.001 0.000 0.192 189 E C 2.268 178.852 176.600 -0.026 0.000 0.991 189 E CA 1.027 57.427 56.400 -0.001 0.000 0.799 189 E CB -0.338 29.372 29.700 0.017 0.000 0.748 189 E HN 0.522 nan 8.360 nan 0.000 0.449 190 R N 1.209 121.687 120.500 -0.036 0.000 2.120 190 R HA -0.118 4.222 4.340 0.001 0.000 0.234 190 R C 2.409 178.666 176.300 -0.071 0.000 1.123 190 R CA 1.410 57.484 56.100 -0.043 0.000 0.975 190 R CB -0.444 29.830 30.300 -0.043 0.000 0.866 190 R HN 0.380 nan 8.270 nan 0.000 0.446 191 I N -3.851 116.640 120.570 -0.131 0.000 3.793 191 I HA 0.302 4.472 4.170 0.001 0.000 0.315 191 I C 0.763 176.816 176.117 -0.107 0.000 1.275 191 I CA 0.827 62.023 61.300 -0.172 0.000 1.214 191 I CB 0.520 38.270 38.000 -0.417 0.000 1.018 191 I HN 0.225 nan 8.210 nan 0.000 0.439 192 G N 1.927 110.673 108.800 -0.089 0.000 2.148 192 G HA2 -0.211 3.749 3.960 0.001 0.000 0.203 192 G HA3 -0.211 3.749 3.960 0.001 0.000 0.203 192 G C 0.480 175.322 174.900 -0.096 0.000 0.993 192 G CA 0.186 45.241 45.100 -0.074 0.000 0.661 192 G HN 0.391 nan 8.290 nan 0.000 0.518 193 L N 0.237 121.379 121.223 -0.134 0.000 2.509 193 L HA 0.334 4.674 4.340 0.001 0.000 0.222 193 L C 0.626 177.462 176.870 -0.056 0.000 1.123 193 L CA 0.325 55.053 54.840 -0.186 0.000 0.856 193 L CB 0.022 41.804 42.059 -0.462 0.000 0.985 193 L HN 0.162 nan 8.230 nan 0.000 0.456 194 I N -1.051 119.520 120.570 0.001 0.000 2.378 194 I HA 0.160 4.330 4.170 0.001 0.000 0.291 194 I C 1.015 177.163 176.117 0.052 0.000 0.992 194 I CA 0.163 61.502 61.300 0.065 0.000 1.154 194 I CB 1.652 39.699 38.000 0.078 0.000 1.315 194 I HN -0.102 nan 8.210 nan 0.000 0.448 195 S N 3.798 119.548 115.700 0.083 0.000 2.439 195 S HA 0.060 4.530 4.470 0.001 0.000 0.224 195 S C 0.587 175.253 174.600 0.111 0.000 1.029 195 S CA 0.299 58.566 58.200 0.111 0.000 0.946 195 S CB 0.357 63.686 63.200 0.215 0.000 0.797 195 S HN 0.727 nan 8.310 nan 0.000 0.504 196 E N 0.496 120.752 120.200 0.094 0.000 2.287 196 E HA 0.384 4.734 4.350 0.001 0.000 0.274 196 E C -1.916 174.715 176.600 0.051 0.000 0.896 196 E CA -0.565 55.873 56.400 0.064 0.000 0.788 196 E CB 1.236 30.968 29.700 0.053 0.000 1.244 196 E HN 0.055 nan 8.360 nan 0.000 0.408 197 L N 4.512 125.760 121.223 0.041 0.000 2.276 197 L HA 0.461 4.802 4.340 0.001 0.000 0.286 197 L C -0.103 176.782 176.870 0.025 0.000 1.061 197 L CA 0.251 55.112 54.840 0.035 0.000 0.807 197 L CB 1.254 43.333 42.059 0.033 0.000 1.177 197 L HN 0.687 nan 8.230 nan 0.000 0.429 198 T N 0.804 115.370 114.554 0.021 0.000 2.922 198 T HA 0.451 4.802 4.350 0.001 0.000 0.281 198 T C 0.117 174.823 174.700 0.010 0.000 1.005 198 T CA -0.797 61.311 62.100 0.013 0.000 0.982 198 T CB 0.810 69.683 68.868 0.008 0.000 1.158 198 T HN 0.668 nan 8.240 nan 0.000 0.566 199 E N 0.382 120.585 120.200 0.005 0.000 2.390 199 E HA 0.128 4.478 4.350 0.001 0.000 0.261 199 E C -0.157 176.442 176.600 -0.001 0.000 1.076 199 E CA -0.366 56.036 56.400 0.002 0.000 0.905 199 E CB 0.613 30.312 29.700 -0.001 0.000 0.984 199 E HN 0.666 nan 8.360 nan 0.000 0.427 200 E N 0.845 121.044 120.200 -0.001 0.000 2.608 200 E HA -0.052 4.298 4.350 0.001 0.000 0.259 200 E C 0.621 177.210 176.600 -0.017 0.000 0.951 200 E CA 1.535 57.933 56.400 -0.004 0.000 0.945 200 E CB 0.026 29.725 29.700 -0.003 0.000 0.916 200 E HN 0.695 nan 8.360 nan 0.000 0.477 201 G N 5.038 113.820 108.800 -0.030 0.000 2.189 201 G HA2 -0.328 3.632 3.960 0.001 0.000 0.267 201 G HA3 -0.328 3.632 3.960 0.001 0.000 0.267 201 G C 0.827 175.693 174.900 -0.057 0.000 0.975 201 G CA 0.569 45.634 45.100 -0.058 0.000 0.644 201 G HN 0.518 nan 8.290 nan 0.000 0.537 202 R N -0.115 120.364 120.500 -0.035 0.000 2.393 202 R HA 0.539 4.879 4.340 0.001 0.000 0.244 202 R C 2.375 178.662 176.300 -0.021 0.000 0.920 202 R CA 0.877 56.961 56.100 -0.027 0.000 1.076 202 R CB -0.198 30.093 30.300 -0.015 0.000 1.119 202 R HN 0.515 nan 8.270 nan 0.000 0.524 203 A N 1.640 124.448 122.820 -0.020 0.000 1.902 203 A HA -0.170 4.151 4.320 0.001 0.000 0.217 203 A C 1.594 179.181 177.584 0.005 0.000 1.181 203 A CA 1.486 53.526 52.037 0.004 0.000 0.623 203 A CB -0.155 18.867 19.000 0.038 0.000 0.818 203 A HN 0.127 nan 8.150 nan 0.000 0.443 204 D N -0.719 119.674 120.400 -0.010 0.000 2.117 204 D HA -0.173 4.467 4.640 0.001 0.000 0.197 204 D C 1.920 178.216 176.300 -0.006 0.000 0.987 204 D CA 1.583 55.584 54.000 0.001 0.000 0.829 204 D CB -0.281 40.510 40.800 -0.016 0.000 0.961 204 D HN 0.793 nan 8.370 nan 0.000 0.460 205 E N 0.978 121.169 120.200 -0.016 0.000 2.047 205 E HA -0.125 4.226 4.350 0.001 0.000 0.191 205 E C 2.038 178.629 176.600 -0.015 0.000 0.987 205 E CA 1.019 57.410 56.400 -0.015 0.000 0.799 205 E CB 0.013 29.703 29.700 -0.017 0.000 0.752 205 E HN 0.117 nan 8.360 nan 0.000 0.449 206 A N 1.154 123.966 122.820 -0.014 0.000 1.969 206 A HA -0.021 4.300 4.320 0.001 0.000 0.218 206 A C 2.379 179.947 177.584 -0.027 0.000 1.169 206 A CA 1.600 53.627 52.037 -0.018 0.000 0.635 206 A CB -0.670 18.323 19.000 -0.011 0.000 0.810 206 A HN 0.434 nan 8.150 nan 0.000 0.445 207 A N -0.131 122.680 122.820 -0.016 0.000 1.898 207 A HA -0.152 4.168 4.320 0.001 0.000 0.216 207 A C 2.243 179.808 177.584 -0.032 0.000 1.181 207 A CA 1.659 53.684 52.037 -0.020 0.000 0.620 207 A CB -0.484 18.522 19.000 0.010 0.000 0.819 207 A HN 0.554 nan 8.150 nan 0.000 0.442 208 R N -0.823 119.665 120.500 -0.020 0.000 2.096 208 R HA -0.111 4.229 4.340 0.001 0.000 0.235 208 R C 2.016 178.297 176.300 -0.031 0.000 1.127 208 R CA 1.961 58.048 56.100 -0.021 0.000 0.968 208 R CB -0.512 29.781 30.300 -0.012 0.000 0.861 208 R HN 0.470 nan 8.270 nan 0.000 0.440 209 T N 1.610 116.144 114.554 -0.034 0.000 2.777 209 T HA -0.129 4.221 4.350 0.001 0.000 0.266 209 T C 1.629 176.292 174.700 -0.062 0.000 1.040 209 T CA 1.202 63.281 62.100 -0.035 0.000 1.141 209 T CB -0.201 68.650 68.868 -0.028 0.000 0.868 209 T HN 0.176 nan 8.240 nan 0.000 0.444 210 L N 1.573 122.739 121.223 -0.095 0.000 2.046 210 L HA 0.087 4.428 4.340 0.001 0.000 0.208 210 L C 2.552 179.312 176.870 -0.183 0.000 1.077 210 L CA 1.873 56.608 54.840 -0.174 0.000 0.747 210 L CB -1.050 40.858 42.059 -0.252 0.000 0.896 210 L HN 0.206 nan 8.230 nan 0.000 0.432 211 A N -0.330 122.415 122.820 -0.124 0.000 1.877 211 A HA -0.252 4.068 4.320 0.001 0.000 0.216 211 A C 2.448 179.998 177.584 -0.057 0.000 1.186 211 A CA 1.827 53.810 52.037 -0.089 0.000 0.620 211 A CB -0.635 18.336 19.000 -0.048 0.000 0.822 211 A HN 0.472 nan 8.150 nan 0.000 0.443 212 R N 0.120 120.597 120.500 -0.039 0.000 2.075 212 R HA -0.075 4.265 4.340 0.001 0.000 0.232 212 R C 2.262 178.565 176.300 0.004 0.000 1.126 212 R CA 1.883 57.977 56.100 -0.010 0.000 0.963 212 R CB -0.683 29.615 30.300 -0.005 0.000 0.858 212 R HN 0.581 nan 8.270 nan 0.000 0.435 213 R N -0.052 120.436 120.500 -0.020 0.000 2.083 213 R HA -0.127 4.213 4.340 0.001 0.000 0.237 213 R C 2.124 178.434 176.300 0.017 0.000 1.137 213 R CA 1.989 58.088 56.100 -0.003 0.000 0.951 213 R CB -0.443 29.831 30.300 -0.043 0.000 0.851 213 R HN 0.306 nan 8.270 nan 0.000 0.434 214 L N 0.110 121.300 121.223 -0.055 0.000 2.056 214 L HA -0.084 4.256 4.340 0.001 0.000 0.207 214 L C 2.654 179.601 176.870 0.129 0.000 1.078 214 L CA 1.290 56.099 54.840 -0.052 0.000 0.749 214 L CB -0.424 41.510 42.059 -0.208 0.000 0.901 214 L HN 0.332 nan 8.230 nan 0.000 0.433 215 A N -0.910 121.953 122.820 0.073 0.000 2.119 215 A HA -0.165 4.155 4.320 0.001 0.000 0.217 215 A C 1.693 179.344 177.584 0.111 0.000 1.153 215 A CA 1.429 53.520 52.037 0.089 0.000 0.692 215 A CB -0.322 18.703 19.000 0.042 0.000 0.799 215 A HN 0.317 nan 8.150 nan 0.000 0.458 216 D N -0.283 120.191 120.400 0.125 0.000 2.347 216 D HA 0.128 4.769 4.640 0.001 0.000 0.213 216 D C 1.179 177.629 176.300 0.250 0.000 0.985 216 D CA 0.839 54.939 54.000 0.167 0.000 0.879 216 D CB 0.033 40.921 40.800 0.148 0.000 0.919 216 D HN 0.409 nan 8.370 nan 0.000 0.526 217 G N 0.893 109.793 108.800 0.167 0.000 2.532 217 G HA2 0.382 4.342 3.960 0.001 0.000 0.291 217 G HA3 0.382 4.342 3.960 0.001 0.000 0.291 217 G C -2.528 172.101 174.900 -0.452 0.000 1.349 217 G CA -1.024 44.013 45.100 -0.104 0.000 1.038 217 G HN -0.119 nan 8.290 nan 0.000 0.518 218 P HA 0.258 nan 4.420 nan 0.000 0.279 218 P C 0.503 177.427 177.300 -0.626 0.000 1.318 218 P CA 0.057 62.681 63.100 -0.793 0.000 0.819 218 P CB 1.187 32.218 31.700 -1.116 0.000 0.927 219 A N 4.614 127.288 122.820 -0.243 0.000 1.877 219 A HA -0.181 4.140 4.320 0.001 0.000 0.216 219 A C 1.901 179.462 177.584 -0.038 0.000 1.186 219 A CA 1.280 53.276 52.037 -0.068 0.000 0.620 219 A CB -1.358 17.670 19.000 0.047 0.000 0.822 219 A HN 0.469 nan 8.150 nan 0.000 0.443 220 L N -0.169 121.027 121.223 -0.044 0.000 2.017 220 L HA -0.099 4.241 4.340 0.001 0.000 0.208 220 L C 2.774 179.615 176.870 -0.047 0.000 1.073 220 L CA 2.180 57.011 54.840 -0.014 0.000 0.745 220 L CB -0.863 41.198 42.059 0.002 0.000 0.894 220 L HN 0.373 nan 8.230 nan 0.000 0.432 221 A N -1.369 121.371 122.820 -0.133 0.000 1.892 221 A HA -0.299 4.022 4.320 0.001 0.000 0.218 221 A C 2.162 179.714 177.584 -0.052 0.000 1.188 221 A CA 2.127 54.077 52.037 -0.145 0.000 0.631 221 A CB -1.143 17.696 19.000 -0.268 0.000 0.822 221 A HN 0.719 nan 8.150 nan 0.000 0.447 222 H N -0.956 118.076 119.070 -0.063 0.000 2.321 222 H HA -0.009 4.547 4.556 0.000 0.000 0.300 222 H C 2.569 177.902 175.328 0.008 0.000 1.087 222 H CA 0.853 56.890 56.048 -0.018 0.000 1.319 222 H CB -0.020 29.745 29.762 0.005 0.000 1.379 222 H HN 0.569 nan 8.280 nan 0.000 0.501 223 A N 0.868 123.778 122.820 0.149 0.000 1.902 223 A HA -0.190 4.130 4.320 0.001 0.000 0.217 223 A C 2.213 179.820 177.584 0.038 0.000 1.181 223 A CA 1.318 53.409 52.037 0.089 0.000 0.623 223 A CB -0.224 18.827 19.000 0.086 0.000 0.818 223 A HN 0.315 nan 8.150 nan 0.000 0.443 224 Q N -0.411 119.404 119.800 0.025 0.000 2.224 224 Q HA -0.098 4.242 4.340 0.001 0.000 0.203 224 Q C 2.136 178.136 176.000 -0.001 0.000 0.970 224 Q CA 1.813 57.617 55.803 0.002 0.000 0.865 224 Q CB -0.983 27.747 28.738 -0.013 0.000 0.922 224 Q HN 0.683 nan 8.270 nan 0.000 0.445 225 T N 1.131 115.695 114.554 0.016 0.000 2.746 225 T HA -0.158 4.193 4.350 0.001 0.000 0.267 225 T C 1.828 176.526 174.700 -0.003 0.000 1.039 225 T CA 1.662 63.769 62.100 0.011 0.000 1.142 225 T CB -0.033 68.859 68.868 0.040 0.000 0.866 225 T HN 0.309 nan 8.240 nan 0.000 0.444 226 K N 1.091 121.495 120.400 0.005 0.000 2.025 226 K HA 0.016 4.336 4.320 0.001 0.000 0.207 226 K C 2.526 179.110 176.600 -0.027 0.000 1.049 226 K CA 1.176 57.452 56.287 -0.018 0.000 0.933 226 K CB -0.355 32.138 32.500 -0.013 0.000 0.714 226 K HN 0.244 nan 8.250 nan 0.000 0.438 227 A N 0.951 123.757 122.820 -0.023 0.000 1.908 227 A HA -0.147 4.173 4.320 0.001 0.000 0.218 227 A C 1.997 179.567 177.584 -0.024 0.000 1.181 227 A CA 1.369 53.390 52.037 -0.028 0.000 0.627 227 A CB -0.496 18.489 19.000 -0.024 0.000 0.818 227 A HN 0.301 nan 8.150 nan 0.000 0.445 228 L N -0.783 120.427 121.223 -0.022 0.000 2.131 228 L HA 0.012 4.352 4.340 0.001 0.000 0.206 228 L C 2.428 179.284 176.870 -0.023 0.000 1.087 228 L CA 1.075 55.902 54.840 -0.022 0.000 0.767 228 L CB -0.675 41.369 42.059 -0.024 0.000 0.917 228 L HN 0.344 nan 8.230 nan 0.000 0.441 229 L N -1.240 119.967 121.223 -0.027 0.000 2.012 229 L HA -0.277 4.064 4.340 0.001 0.000 0.210 229 L C 2.431 179.291 176.870 -0.017 0.000 1.073 229 L CA 1.775 56.597 54.840 -0.030 0.000 0.748 229 L CB -0.833 41.199 42.059 -0.045 0.000 0.891 229 L HN 0.262 nan 8.230 nan 0.000 0.431 230 T N -0.466 114.080 114.554 -0.014 0.000 2.674 230 T HA -0.175 4.175 4.350 0.001 0.000 0.265 230 T C 1.935 176.645 174.700 0.015 0.000 1.039 230 T CA 1.382 63.486 62.100 0.006 0.000 1.150 230 T CB -0.269 68.593 68.868 -0.011 0.000 0.864 230 T HN 0.455 nan 8.240 nan 0.000 0.427 231 A N 1.484 124.302 122.820 -0.003 0.000 1.902 231 A HA -0.108 4.213 4.320 0.001 0.000 0.217 231 A C 2.087 179.674 177.584 0.005 0.000 1.181 231 A CA 1.491 53.526 52.037 -0.003 0.000 0.623 231 A CB -0.471 18.520 19.000 -0.015 0.000 0.818 231 A HN 0.577 nan 8.150 nan 0.000 0.443 232 E N -0.258 119.941 120.200 -0.002 0.000 2.427 232 E HA 0.060 4.410 4.350 0.001 0.000 0.196 232 E C 1.540 178.139 176.600 -0.001 0.000 1.028 232 E CA 0.019 56.416 56.400 -0.006 0.000 0.864 232 E CB -0.165 29.525 29.700 -0.016 0.000 0.813 232 E HN 0.606 nan 8.360 nan 0.000 0.514 233 L N 1.026 122.256 121.223 0.012 0.000 2.265 233 L HA -0.137 4.204 4.340 0.001 0.000 0.215 233 L C 0.577 177.473 176.870 0.044 0.000 1.117 233 L CA 0.721 55.571 54.840 0.016 0.000 0.782 233 L CB -0.143 41.942 42.059 0.045 0.000 0.914 233 L HN 0.073 nan 8.230 nan 0.000 0.441 237 L N 1.909 123.123 121.223 -0.016 0.000 1.997 237 L HA -0.160 4.181 4.340 0.001 0.000 0.216 237 L C 2.293 179.154 176.870 -0.016 0.000 1.074 237 L CA 3.284 58.114 54.840 -0.017 0.000 0.763 237 L CB -1.229 40.820 42.059 -0.017 0.000 0.890 237 L HN 0.639 nan 8.230 nan 0.000 0.434 238 A N -0.846 121.966 122.820 -0.014 0.000 1.933 238 A HA -0.082 4.238 4.320 0.001 0.000 0.218 238 A C 2.415 179.991 177.584 -0.015 0.000 1.175 238 A CA 1.921 53.950 52.037 -0.014 0.000 0.628 238 A CB -1.135 17.857 19.000 -0.013 0.000 0.814 238 A HN 0.633 nan 8.150 nan 0.000 0.444 239 A N -0.285 122.526 122.820 -0.014 0.000 1.929 239 A HA 0.257 4.577 4.320 0.001 0.000 0.216 239 A C 2.471 180.045 177.584 -0.016 0.000 1.176 239 A CA 1.734 53.762 52.037 -0.015 0.000 0.628 239 A CB -0.909 18.083 19.000 -0.014 0.000 0.816 239 A HN 1.008 nan 8.150 nan 0.000 0.444 240 A N 0.132 122.941 122.820 -0.017 0.000 1.933 240 A HA -0.044 4.277 4.320 0.001 0.000 0.218 240 A C 2.266 179.838 177.584 -0.021 0.000 1.175 240 A CA 2.176 54.202 52.037 -0.019 0.000 0.628 240 A CB -1.193 17.795 19.000 -0.019 0.000 0.814 240 A HN 1.127 nan 8.150 nan 0.000 0.444 241 V N -2.772 117.130 119.914 -0.020 0.000 2.667 241 V HA -0.110 4.010 4.120 0.001 0.000 0.252 241 V C 1.916 177.997 176.094 -0.022 0.000 1.065 241 V CA 1.868 64.155 62.300 -0.021 0.000 1.083 241 V CB -0.734 31.078 31.823 -0.019 0.000 0.692 241 V HN 0.398 nan 8.190 nan 0.000 0.468 242 E N 0.749 120.937 120.200 -0.020 0.000 2.072 242 E HA -0.141 4.209 4.350 0.001 0.000 0.191 242 E C 2.086 178.672 176.600 -0.022 0.000 0.985 242 E CA 1.551 57.940 56.400 -0.020 0.000 0.801 242 E CB -0.407 29.283 29.700 -0.018 0.000 0.750 242 E HN 0.593 nan 8.360 nan 0.000 0.452 243 L N 1.930 123.139 121.223 -0.023 0.000 2.046 243 L HA -0.157 4.183 4.340 0.001 0.000 0.208 243 L C 1.502 178.355 176.870 -0.029 0.000 1.077 243 L CA 1.882 56.707 54.840 -0.024 0.000 0.747 243 L CB -0.586 41.459 42.059 -0.023 0.000 0.896 243 L HN -0.096 nan 8.230 nan 0.000 0.432 244 D N 0.117 120.500 120.400 -0.030 0.000 2.092 244 D HA -0.211 4.430 4.640 0.001 0.000 0.193 244 D C 2.216 178.491 176.300 -0.041 0.000 0.994 244 D CA 1.764 55.742 54.000 -0.036 0.000 0.828 244 D CB -0.428 40.352 40.800 -0.034 0.000 0.963 244 D HN 0.491 nan 8.370 nan 0.000 0.450 245 A N 0.569 123.367 122.820 -0.036 0.000 1.865 245 A HA -0.209 4.112 4.320 0.001 0.000 0.217 245 A C 2.475 180.036 177.584 -0.040 0.000 1.191 245 A CA 2.334 54.348 52.037 -0.037 0.000 0.623 245 A CB -0.866 18.117 19.000 -0.028 0.000 0.826 245 A HN 0.190 nan 8.150 nan 0.000 0.444 246 S N -0.678 115.002 115.700 -0.033 0.000 2.359 246 S HA -0.147 4.323 4.470 0.001 0.000 0.224 246 S C 2.095 176.672 174.600 -0.039 0.000 1.035 246 S CA 1.934 60.115 58.200 -0.032 0.000 1.018 246 S CB -0.573 62.612 63.200 -0.026 0.000 0.876 246 S HN 0.726 nan 8.310 nan 0.000 0.448 247 T N 1.986 116.515 114.554 -0.042 0.000 2.737 247 T HA -0.059 4.291 4.350 0.001 0.000 0.265 247 T C 2.002 176.661 174.700 -0.068 0.000 1.038 247 T CA 0.949 63.022 62.100 -0.046 0.000 1.144 247 T CB -0.263 68.581 68.868 -0.042 0.000 0.866 247 T HN 0.248 nan 8.240 nan 0.000 0.434 248 Q N 0.936 120.687 119.800 -0.081 0.000 2.084 248 Q HA 0.049 4.389 4.340 0.001 0.000 0.202 248 Q C 2.727 178.640 176.000 -0.146 0.000 0.978 248 Q CA 1.586 57.316 55.803 -0.123 0.000 0.844 248 Q CB -0.878 27.792 28.738 -0.114 0.000 0.898 248 Q HN 0.561 nan 8.270 nan 0.000 0.426 249 A N 0.976 123.735 122.820 -0.101 0.000 1.908 249 A HA -0.182 4.139 4.320 0.001 0.000 0.218 249 A C 2.167 179.703 177.584 -0.079 0.000 1.181 249 A CA 1.518 53.502 52.037 -0.089 0.000 0.627 249 A CB -0.746 18.222 19.000 -0.053 0.000 0.818 249 A HN 0.346 nan 8.150 nan 0.000 0.445 250 L N -0.355 120.831 121.223 -0.061 0.000 2.042 250 L HA 0.002 4.343 4.340 0.001 0.000 0.210 250 L C 1.192 178.032 176.870 -0.050 0.000 1.076 250 L CA 1.278 56.094 54.840 -0.040 0.000 0.749 250 L CB -0.478 41.565 42.059 -0.027 0.000 0.893 250 L HN 0.388 nan 8.230 nan 0.000 0.432 254 G N 0.770 109.634 108.800 0.107 0.000 2.476 254 G HA2 0.497 4.457 3.960 0.001 0.000 0.269 254 G HA3 0.497 4.457 3.960 0.001 0.000 0.269 254 G C 0.552 175.556 174.900 0.174 0.000 1.195 254 G CA -0.387 44.786 45.100 0.122 0.000 0.843 254 G HN 0.362 nan 8.290 nan 0.000 0.545 255 E N 0.203 120.493 120.200 0.150 0.000 2.160 255 E HA -0.152 4.198 4.350 0.001 0.000 0.195 255 E C 1.434 178.169 176.600 0.225 0.000 0.991 255 E CA 1.246 57.742 56.400 0.159 0.000 0.810 255 E CB 0.176 29.953 29.700 0.129 0.000 0.742 255 E HN 0.462 nan 8.360 nan 0.000 0.466 256 D N -0.287 120.282 120.400 0.281 0.000 2.149 256 D HA -0.140 4.500 4.640 0.001 0.000 0.201 256 D C 1.633 178.257 176.300 0.541 0.000 0.972 256 D CA 0.728 54.998 54.000 0.449 0.000 0.835 256 D CB -0.268 40.775 40.800 0.405 0.000 0.966 256 D HN 0.180 nan 8.370 nan 0.000 0.476 257 Y N 1.686 122.145 120.300 0.265 0.000 2.181 257 Y HA -0.134 4.416 4.550 0.001 0.000 0.288 257 Y C 2.195 178.272 175.900 0.295 0.000 1.146 257 Y CA 1.466 59.724 58.100 0.263 0.000 1.164 257 Y CB -0.487 38.059 38.460 0.143 0.000 0.982 257 Y HN -0.058 nan 8.280 nan 0.000 0.515 258 A N -0.025 122.930 122.820 0.226 0.000 1.902 258 A HA -0.209 4.111 4.320 0.001 0.000 0.217 258 A C 2.122 179.764 177.584 0.098 0.000 1.181 258 A CA 1.877 53.967 52.037 0.089 0.000 0.623 258 A CB -0.810 18.254 19.000 0.107 0.000 0.818 258 A HN 0.529 nan 8.150 nan 0.000 0.443 259 E N -0.601 119.681 120.200 0.135 0.000 2.150 259 E HA -0.185 4.166 4.350 0.001 0.000 0.193 259 E C 1.582 178.181 176.600 -0.003 0.000 0.985 259 E CA 1.452 57.874 56.400 0.037 0.000 0.814 259 E CB -0.547 29.157 29.700 0.007 0.000 0.752 259 E HN 0.572 nan 8.360 nan 0.000 0.466 260 F N 0.947 120.927 119.950 0.050 0.000 2.095 260 F HA -0.229 4.298 4.527 0.000 0.000 0.298 260 F C 2.398 178.230 175.800 0.053 0.000 1.104 260 F CA 2.349 60.389 58.000 0.068 0.000 1.232 260 F CB -0.664 38.483 39.000 0.245 0.000 0.987 260 F HN 0.244 nan 8.300 nan 0.000 0.475 261 H N 0.148 119.029 119.070 -0.314 0.000 2.357 261 H HA -0.037 4.519 4.556 0.001 0.000 0.301 261 H C 2.186 177.374 175.328 -0.234 0.000 1.082 261 H CA 1.264 57.082 56.048 -0.382 0.000 1.342 261 H CB -0.220 29.423 29.762 -0.198 0.000 1.389 261 H HN 0.395 nan 8.280 nan 0.000 0.511 262 A N 1.172 123.906 122.820 -0.144 0.000 1.908 262 A HA -0.120 4.201 4.320 0.001 0.000 0.218 262 A C 2.670 180.120 177.584 -0.224 0.000 1.181 262 A CA 1.857 53.803 52.037 -0.151 0.000 0.627 262 A CB -1.016 17.944 19.000 -0.068 0.000 0.818 262 A HN 0.556 nan 8.150 nan 0.000 0.445 263 A N -1.445 121.227 122.820 -0.248 0.000 1.930 263 A HA 0.037 4.358 4.320 0.001 0.000 0.217 263 A C 2.030 179.450 177.584 -0.273 0.000 1.175 263 A CA 1.459 53.348 52.037 -0.247 0.000 0.627 263 A CB -0.675 18.172 19.000 -0.255 0.000 0.815 263 A HN 0.647 nan 8.150 nan 0.000 0.443 264 F N 2.098 121.711 119.950 -0.561 0.000 2.069 264 F HA -0.220 4.308 4.527 0.001 0.000 0.298 264 F C 2.739 178.304 175.800 -0.391 0.000 1.113 264 F CA 2.580 60.258 58.000 -0.538 0.000 1.214 264 F CB -0.678 37.818 39.000 -0.840 0.000 0.978 264 F HN 0.330 nan 8.300 nan 0.000 0.474 265 T N -2.479 111.847 114.554 -0.380 0.000 2.915 265 T HA -0.147 4.203 4.350 0.001 0.000 0.269 265 T C 1.405 175.924 174.700 -0.302 0.000 1.071 265 T CA 1.556 63.438 62.100 -0.363 0.000 1.132 265 T CB -0.553 68.128 68.868 -0.310 0.000 0.878 265 T HN 0.490 nan 8.240 nan 0.000 0.479 266 E N 0.950 120.991 120.200 -0.266 0.000 2.444 266 E HA 0.198 4.548 4.350 0.001 0.000 0.191 266 E C -0.224 176.252 176.600 -0.207 0.000 1.041 266 E CA -0.393 55.887 56.400 -0.200 0.000 0.883 266 E CB -0.030 29.577 29.700 -0.156 0.000 1.024 266 E HN 0.481 nan 8.360 nan 0.000 0.470 267 K N 1.302 121.534 120.400 -0.280 0.000 3.278 267 K HA -0.264 4.057 4.320 0.001 0.000 0.270 267 K C -0.375 176.123 176.600 -0.169 0.000 0.955 267 K CA 0.690 56.826 56.287 -0.251 0.000 0.723 267 K CB -1.492 30.878 32.500 -0.217 0.000 1.382 267 K HN 0.304 nan 8.250 nan 0.000 0.461 268 R N -1.974 118.429 120.500 -0.162 0.000 2.817 268 R HA 0.616 4.957 4.340 0.001 0.000 0.268 268 R C -3.183 173.045 176.300 -0.120 0.000 1.027 268 R CA -2.310 53.716 56.100 -0.123 0.000 0.928 268 R CB 0.705 30.932 30.300 -0.120 0.000 1.228 268 R HN -0.250 nan 8.270 nan 0.000 0.469 269 P HA 0.231 nan 4.420 nan 0.000 0.271 269 P C -2.467 174.707 177.300 -0.211 0.000 1.216 269 P CA -1.123 61.910 63.100 -0.111 0.000 0.776 269 P CB 0.145 31.798 31.700 -0.078 0.000 0.881 270 P HA 0.250 nan 4.420 nan 0.000 0.278 270 P C -0.764 176.138 177.300 -0.664 0.000 1.238 270 P CA -0.241 62.491 63.100 -0.613 0.000 0.794 270 P CB 0.693 31.710 31.700 -1.137 0.000 0.955 271 K N 2.395 122.496 120.400 -0.498 0.000 2.347 271 K HA 0.234 4.554 4.320 0.001 0.000 0.262 271 K C -0.702 175.760 176.600 -0.229 0.000 1.052 271 K CA -0.324 55.775 56.287 -0.314 0.000 0.946 271 K CB 0.483 32.898 32.500 -0.141 0.000 1.220 271 K HN 0.470 nan 8.250 nan 0.000 0.450 272 W N 2.028 123.355 121.300 0.044 0.000 2.170 272 W HA 0.080 4.741 4.660 0.000 0.000 0.336 272 W C 1.278 177.816 176.519 0.032 0.000 1.283 272 W CA -0.413 56.956 57.345 0.040 0.000 1.224 272 W CB 0.620 30.096 29.460 0.027 0.000 1.132 272 W HN 0.411 nan 8.180 nan 0.000 0.571 273 Q N 1.583 121.561 119.800 0.297 0.000 2.211 273 Q HA 0.155 4.495 4.340 0.001 0.000 0.242 273 Q C 1.246 177.329 176.000 0.138 0.000 0.825 273 Q CA 0.663 56.569 55.803 0.173 0.000 0.951 273 Q CB 1.145 29.959 28.738 0.127 0.000 1.130 273 Q HN 0.974 nan 8.270 nan 0.000 0.496 274 G N 2.901 111.784 108.800 0.139 0.000 2.225 274 G HA2 -0.304 3.657 3.960 0.001 0.000 0.264 274 G HA3 -0.304 3.657 3.960 0.001 0.000 0.264 274 G C 0.078 175.021 174.900 0.070 0.000 1.060 274 G CA 0.870 46.011 45.100 0.069 0.000 0.833 274 G HN 0.397 nan 8.290 nan 0.000 0.498 275 R N 0.000 120.554 120.500 0.090 0.000 2.786 275 R HA 0.000 4.340 4.340 0.001 0.000 0.208 275 R CA 0.000 56.150 56.100 0.083 0.000 0.921 275 R CB 0.000 30.346 30.300 0.076 0.000 0.687 275 R HN 0.000 nan 8.270 nan 0.000 0.535