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 1x82_1_A DATA FIRST_RESID 2 DATA SEQUENCE YKEPFGVKVD FETGIIEGAK KSVRRLSDXE GYFVDERAWK ELVEKEDPVV DATA SEQUENCE YEVYAVEQEE KEGDLNFATT VLYPGKVGKE FFFTKGHFHA KLDRAEVYVA DATA SEQUENCE LKGKGGXLLQ TPEGDAKWIS XEPGTVVYVP PYWAHRTVNI GDEPFIFLAI DATA SEQUENCE YPADAGHDYG TIAEKGFSKI VIEENGEVKV VDNPRWKK 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.918 175.900 0.030 0.000 1.272 2 Y CA 0.000 58.112 58.100 0.020 0.000 1.940 2 Y CB 0.000 38.470 38.460 0.016 0.000 1.050 3 K N 1.421 121.919 120.400 0.162 0.000 2.414 3 K HA 0.076 4.399 4.320 0.004 0.000 0.272 3 K C -0.080 176.606 176.600 0.143 0.000 0.993 3 K CA -0.174 56.190 56.287 0.129 0.000 0.964 3 K CB 0.597 33.166 32.500 0.116 0.000 0.925 3 K HN 0.508 nan 8.250 nan 0.000 0.487 4 E N 3.137 123.426 120.200 0.148 0.000 2.257 4 E HA 0.087 4.440 4.350 0.004 0.000 0.278 4 E C -2.278 174.439 176.600 0.194 0.000 1.049 4 E CA -1.659 54.834 56.400 0.155 0.000 0.876 4 E CB 0.360 30.149 29.700 0.149 0.000 1.035 4 E HN 0.173 nan 8.360 nan 0.000 0.419 5 P HA 0.175 nan 4.420 nan 0.000 0.269 5 P C -1.133 176.253 177.300 0.142 0.000 1.215 5 P CA 0.083 63.200 63.100 0.028 0.000 0.780 5 P CB 0.243 31.934 31.700 -0.015 0.000 0.898 6 F N -1.720 118.255 119.950 0.042 0.000 2.668 6 F HA 0.774 5.304 4.527 0.004 0.000 0.309 6 F C -0.453 175.371 175.800 0.041 0.000 1.117 6 F CA -1.170 56.856 58.000 0.043 0.000 0.951 6 F CB 1.042 40.076 39.000 0.057 0.000 1.323 6 F HN 0.388 nan 8.300 nan 0.000 0.451 7 G N 0.615 109.580 108.800 0.275 0.000 2.448 7 G HA2 0.670 4.633 3.960 0.004 0.000 0.324 7 G HA3 0.670 4.633 3.960 0.004 0.000 0.324 7 G C -1.543 173.537 174.900 0.299 0.000 1.203 7 G CA -0.864 44.349 45.100 0.189 0.000 0.954 7 G HN 1.423 nan 8.290 nan 0.000 0.480 8 V N -1.087 118.982 119.914 0.258 0.000 2.789 8 V HA 0.649 4.772 4.120 0.004 0.000 0.311 8 V C -0.402 175.760 176.094 0.113 0.000 1.073 8 V CA -1.583 60.845 62.300 0.213 0.000 0.921 8 V CB 1.843 33.855 31.823 0.316 0.000 1.009 8 V HN 0.665 nan 8.190 nan 0.000 0.426 9 K N 2.659 123.097 120.400 0.064 0.000 2.339 9 K HA 0.608 4.930 4.320 0.004 0.000 0.286 9 K C -0.908 175.706 176.600 0.024 0.000 1.050 9 K CA -0.338 55.957 56.287 0.013 0.000 0.956 9 K CB 1.614 34.105 32.500 -0.015 0.000 0.990 9 K HN 0.634 nan 8.250 nan 0.000 0.475 10 V N 3.053 122.979 119.914 0.020 0.000 2.417 10 V HA 0.057 4.180 4.120 0.004 0.000 0.291 10 V C -0.223 175.891 176.094 0.033 0.000 1.024 10 V CA -0.864 61.481 62.300 0.075 0.000 0.861 10 V CB 1.516 33.469 31.823 0.218 0.000 0.985 10 V HN 0.695 nan 8.190 nan 0.000 0.436 11 D N 3.907 124.326 120.400 0.032 0.000 2.365 11 D HA 0.200 4.842 4.640 0.004 0.000 0.237 11 D C 0.608 177.020 176.300 0.187 0.000 1.190 11 D CA -0.285 53.731 54.000 0.027 0.000 0.867 11 D CB 0.837 41.627 40.800 -0.016 0.000 1.050 11 D HN 0.326 nan 8.370 nan 0.000 0.491 12 F N 1.934 121.863 119.950 -0.035 0.000 2.451 12 F HA -0.039 4.490 4.527 0.004 0.000 0.299 12 F C 2.039 177.824 175.800 -0.025 0.000 1.101 12 F CA 0.471 58.454 58.000 -0.029 0.000 1.436 12 F CB -0.183 38.808 39.000 -0.016 0.000 1.074 12 F HN 0.449 nan 8.300 nan 0.000 0.553 13 E N -0.744 119.549 120.200 0.154 0.000 2.230 13 E HA -0.053 4.300 4.350 0.004 0.000 0.192 13 E C 2.129 178.757 176.600 0.047 0.000 0.987 13 E CA 1.577 58.026 56.400 0.083 0.000 0.841 13 E CB -0.460 29.276 29.700 0.059 0.000 0.783 13 E HN 0.438 nan 8.360 nan 0.000 0.481 14 T N -4.037 110.536 114.554 0.031 0.000 2.971 14 T HA 0.322 4.674 4.350 0.004 0.000 0.252 14 T C 1.559 176.240 174.700 -0.033 0.000 1.022 14 T CA 0.692 62.794 62.100 0.004 0.000 0.980 14 T CB 0.660 69.526 68.868 -0.002 0.000 1.044 14 T HN 0.177 nan 8.240 nan 0.000 0.501 15 G N 1.846 110.624 108.800 -0.038 0.000 2.168 15 G HA2 -0.236 3.726 3.960 0.004 0.000 0.263 15 G HA3 -0.236 3.726 3.960 0.004 0.000 0.263 15 G C 0.053 174.817 174.900 -0.227 0.000 0.977 15 G CA 0.324 45.376 45.100 -0.080 0.000 0.659 15 G HN 0.691 nan 8.290 nan 0.000 0.533 16 I N 1.204 121.577 120.570 -0.328 0.000 2.416 16 I HA 0.309 4.482 4.170 0.004 0.000 0.288 16 I C 0.883 176.735 176.117 -0.442 0.000 1.051 16 I CA -0.391 60.470 61.300 -0.732 0.000 1.375 16 I CB 0.859 38.583 38.000 -0.460 0.000 1.407 16 I HN 0.000 nan 8.210 nan 0.000 0.516 17 I N 6.681 126.952 120.570 -0.497 0.000 2.304 17 I HA 0.145 4.317 4.170 0.004 0.000 0.291 17 I C 0.473 176.541 176.117 -0.082 0.000 1.018 17 I CA -0.543 60.688 61.300 -0.116 0.000 1.260 17 I CB 0.483 38.523 38.000 0.067 0.000 1.390 17 I HN 0.558 nan 8.210 nan 0.000 0.475 18 E N 4.973 125.155 120.200 -0.030 0.000 2.529 18 E HA 0.033 4.385 4.350 0.004 0.000 0.259 18 E C 1.116 177.725 176.600 0.014 0.000 0.966 18 E CA 0.760 57.154 56.400 -0.010 0.000 0.937 18 E CB 0.399 30.100 29.700 0.000 0.000 0.923 18 E HN 0.985 nan 8.360 nan 0.000 0.468 19 G N 2.636 111.446 108.800 0.018 0.000 2.168 19 G HA2 -0.387 3.576 3.960 0.004 0.000 0.263 19 G HA3 -0.387 3.576 3.960 0.004 0.000 0.263 19 G C 0.861 175.779 174.900 0.030 0.000 0.977 19 G CA 0.520 45.629 45.100 0.015 0.000 0.659 19 G HN 0.656 nan 8.290 nan 0.000 0.533 20 A N -0.640 122.231 122.820 0.084 0.000 1.984 20 A HA 0.590 4.913 4.320 0.004 0.000 0.214 20 A C 1.245 178.898 177.584 0.115 0.000 1.173 20 A CA 2.112 54.213 52.037 0.107 0.000 0.673 20 A CB 0.087 19.196 19.000 0.181 0.000 0.830 20 A HN 1.388 nan 8.150 nan 0.000 0.453 21 K N -0.522 119.978 120.400 0.167 0.000 5.472 21 K HA -0.110 4.212 4.320 0.004 0.000 0.892 21 K C -0.666 175.908 176.600 -0.044 0.000 1.918 21 K CA 0.360 56.690 56.287 0.071 0.000 1.518 21 K CB -0.500 32.009 32.500 0.016 0.000 2.620 21 K HN 0.584 nan 8.250 nan 0.000 0.228 22 K N 2.501 122.808 120.400 -0.154 0.000 2.412 22 K HA 0.130 4.452 4.320 0.004 0.000 0.281 22 K C -0.327 176.106 176.600 -0.279 0.000 1.027 22 K CA 0.109 56.106 56.287 -0.484 0.000 0.989 22 K CB 0.930 33.194 32.500 -0.393 0.000 0.935 22 K HN 0.397 nan 8.250 nan 0.000 0.475 23 S N 3.343 118.867 115.700 -0.294 0.000 2.489 23 S HA 0.425 4.898 4.470 0.004 0.000 0.291 23 S C -1.013 173.460 174.600 -0.211 0.000 1.151 23 S CA -0.819 57.264 58.200 -0.195 0.000 1.082 23 S CB 1.027 64.140 63.200 -0.145 0.000 1.019 23 S HN 0.371 nan 8.310 nan 0.000 0.492 24 V N 6.265 126.065 119.914 -0.191 0.000 2.448 24 V HA 0.594 4.717 4.120 0.004 0.000 0.295 24 V C -0.313 175.623 176.094 -0.265 0.000 1.025 24 V CA -0.890 61.291 62.300 -0.199 0.000 0.859 24 V CB 1.666 33.405 31.823 -0.140 0.000 0.988 24 V HN 0.746 nan 8.190 nan 0.000 0.431 25 R N 4.430 124.684 120.500 -0.410 0.000 2.288 25 R HA 0.521 4.863 4.340 0.004 0.000 0.326 25 R C -0.150 175.959 176.300 -0.319 0.000 0.959 25 R CA -0.424 55.385 56.100 -0.485 0.000 0.834 25 R CB 1.576 31.259 30.300 -1.027 0.000 1.157 25 R HN 0.685 nan 8.270 nan 0.000 0.470 26 R N 1.479 121.863 120.500 -0.194 0.000 2.543 26 R HA 0.185 4.528 4.340 0.004 0.000 0.268 26 R C 1.431 177.675 176.300 -0.093 0.000 1.067 26 R CA -0.858 55.160 56.100 -0.136 0.000 1.142 26 R CB 0.705 30.941 30.300 -0.106 0.000 1.110 26 R HN 0.224 nan 8.270 nan 0.000 0.549 27 L N 1.650 122.808 121.223 -0.108 0.000 2.079 27 L HA -0.220 4.122 4.340 0.004 0.000 0.210 27 L C 2.134 179.103 176.870 0.164 0.000 1.081 27 L CA 2.150 56.965 54.840 -0.042 0.000 0.752 27 L CB -0.571 41.359 42.059 -0.216 0.000 0.896 27 L HN 0.826 nan 8.230 nan 0.000 0.433 28 S N -1.945 113.778 115.700 0.038 0.000 2.469 28 S HA -0.072 4.400 4.470 0.004 0.000 0.238 28 S C 0.843 175.604 174.600 0.269 0.000 0.998 28 S CA 0.331 58.622 58.200 0.151 0.000 0.957 28 S CB -0.751 62.452 63.200 0.004 0.000 0.764 28 S HN 0.445 nan 8.310 nan 0.000 0.514 32 G N 2.219 110.752 108.800 -0.445 0.000 2.143 32 G HA2 -0.327 3.635 3.960 0.004 0.000 0.249 32 G HA3 -0.327 3.635 3.960 0.004 0.000 0.249 32 G C 0.047 174.803 174.900 -0.241 0.000 0.981 32 G CA 0.772 45.712 45.100 -0.267 0.000 0.665 32 G HN 0.490 nan 8.290 nan 0.000 0.528 33 Y N -1.119 119.109 120.300 -0.119 0.000 2.500 33 Y HA 0.510 5.062 4.550 0.003 0.000 0.284 33 Y C 1.431 177.311 175.900 -0.033 0.000 1.118 33 Y CA 0.103 58.176 58.100 -0.044 0.000 1.241 33 Y CB 0.332 38.770 38.460 -0.038 0.000 1.171 33 Y HN 0.218 nan 8.280 nan 0.000 0.540 34 F N -1.186 118.919 119.950 0.258 0.000 2.399 34 F HA 0.250 4.780 4.527 0.005 0.000 0.328 34 F C 1.114 177.016 175.800 0.171 0.000 1.084 34 F CA -0.578 57.579 58.000 0.261 0.000 1.053 34 F CB 0.969 40.083 39.000 0.189 0.000 1.209 34 F HN -0.389 nan 8.300 nan 0.000 0.502 35 V N -0.133 119.994 119.914 0.354 0.000 2.343 35 V HA -0.213 3.910 4.120 0.004 0.000 0.247 35 V C 0.728 176.938 176.094 0.193 0.000 1.051 35 V CA 1.682 64.117 62.300 0.225 0.000 1.036 35 V CB -0.407 31.535 31.823 0.197 0.000 0.654 35 V HN 0.670 nan 8.190 nan 0.000 0.451 36 D N 0.271 120.804 120.400 0.221 0.000 2.494 36 D HA 0.052 4.694 4.640 0.004 0.000 0.217 36 D C 1.351 177.777 176.300 0.210 0.000 1.153 36 D CA -0.069 54.034 54.000 0.171 0.000 0.954 36 D CB 0.754 41.635 40.800 0.134 0.000 1.034 36 D HN 0.293 nan 8.370 nan 0.000 0.518 37 E N 3.472 123.784 120.200 0.185 0.000 2.150 37 E HA -0.161 4.192 4.350 0.004 0.000 0.193 37 E C 1.232 177.999 176.600 0.279 0.000 0.985 37 E CA 0.679 57.212 56.400 0.220 0.000 0.814 37 E CB 0.337 30.116 29.700 0.131 0.000 0.752 37 E HN 0.484 nan 8.360 nan 0.000 0.466 38 R N -0.160 120.450 120.500 0.184 0.000 2.090 38 R HA -0.004 4.339 4.340 0.004 0.000 0.228 38 R C 2.441 178.816 176.300 0.125 0.000 1.110 38 R CA 0.967 57.154 56.100 0.146 0.000 0.973 38 R CB -0.224 30.131 30.300 0.091 0.000 0.869 38 R HN 0.101 nan 8.270 nan 0.000 0.440 39 A N 0.567 123.459 122.820 0.120 0.000 1.902 39 A HA -0.202 4.121 4.320 0.004 0.000 0.217 39 A C 1.867 179.491 177.584 0.068 0.000 1.181 39 A CA 1.104 53.181 52.037 0.068 0.000 0.623 39 A CB -0.800 18.231 19.000 0.053 0.000 0.818 39 A HN 0.594 nan 8.150 nan 0.000 0.443 40 W N 0.948 122.227 121.300 -0.036 0.000 2.333 40 W HA -0.253 4.409 4.660 0.004 0.000 0.316 40 W C 2.143 178.645 176.519 -0.028 0.000 1.215 40 W CA 2.482 59.791 57.345 -0.059 0.000 1.278 40 W CB -0.124 29.358 29.460 0.037 0.000 1.154 40 W HN 0.238 nan 8.180 nan 0.000 0.486 41 K N 0.601 121.057 120.400 0.092 0.000 2.097 41 K HA -0.234 4.088 4.320 0.004 0.000 0.206 41 K C 2.150 178.611 176.600 -0.233 0.000 1.049 41 K CA 2.047 58.230 56.287 -0.174 0.000 0.933 41 K CB -0.566 32.014 32.500 0.133 0.000 0.717 41 K HN 0.337 nan 8.250 nan 0.000 0.442 42 E N -0.232 119.898 120.200 -0.117 0.000 2.072 42 E HA -0.188 4.164 4.350 0.004 0.000 0.191 42 E C 1.825 178.330 176.600 -0.159 0.000 0.985 42 E CA 1.031 57.367 56.400 -0.107 0.000 0.801 42 E CB -0.054 29.614 29.700 -0.053 0.000 0.750 42 E HN 0.240 nan 8.360 nan 0.000 0.452 43 L N 0.428 121.533 121.223 -0.197 0.000 2.141 43 L HA -0.100 4.243 4.340 0.004 0.000 0.209 43 L C 2.165 178.875 176.870 -0.268 0.000 1.094 43 L CA 1.071 55.794 54.840 -0.195 0.000 0.763 43 L CB -0.264 41.695 42.059 -0.165 0.000 0.908 43 L HN 0.026 nan 8.230 nan 0.000 0.437 44 V N -0.370 119.277 119.914 -0.446 0.000 2.295 44 V HA -0.236 3.886 4.120 0.004 0.000 0.246 44 V C 2.629 178.554 176.094 -0.281 0.000 1.049 44 V CA 1.723 63.748 62.300 -0.458 0.000 1.024 44 V CB -0.595 30.755 31.823 -0.788 0.000 0.648 44 V HN 0.424 nan 8.190 nan 0.000 0.447 45 E N 0.095 120.149 120.200 -0.242 0.000 2.077 45 E HA -0.195 4.157 4.350 0.004 0.000 0.193 45 E C 2.242 178.773 176.600 -0.115 0.000 0.989 45 E CA 1.093 57.403 56.400 -0.150 0.000 0.800 45 E CB -0.241 29.389 29.700 -0.116 0.000 0.746 45 E HN 0.412 nan 8.360 nan 0.000 0.452 46 K N 0.149 120.481 120.400 -0.115 0.000 2.186 46 K HA 0.011 4.333 4.320 0.004 0.000 0.202 46 K C 1.698 178.250 176.600 -0.080 0.000 1.052 46 K CA 0.832 57.068 56.287 -0.084 0.000 0.965 46 K CB 0.313 32.769 32.500 -0.075 0.000 0.746 46 K HN 0.239 nan 8.250 nan 0.000 0.457 47 E N -0.787 119.355 120.200 -0.097 0.000 2.820 47 E HA -0.060 4.293 4.350 0.004 0.000 0.210 47 E C -0.985 175.556 176.600 -0.097 0.000 1.005 47 E CA 0.189 56.540 56.400 -0.082 0.000 1.678 47 E CB 0.586 30.249 29.700 -0.062 0.000 2.013 47 E HN 0.009 nan 8.360 nan 0.000 1.011 48 D N 2.335 122.654 120.400 -0.135 0.000 2.802 48 D HA -0.115 4.527 4.640 0.004 0.000 0.229 48 D C -2.475 173.758 176.300 -0.112 0.000 1.203 48 D CA 0.567 54.476 54.000 -0.152 0.000 0.712 48 D CB -0.049 40.664 40.800 -0.145 0.000 0.973 48 D HN 0.156 nan 8.370 nan 0.000 0.407 49 P HA 0.096 nan 4.420 nan 0.000 0.274 49 P C -0.002 177.249 177.300 -0.081 0.000 1.237 49 P CA -0.613 62.459 63.100 -0.047 0.000 0.793 49 P CB 0.780 32.526 31.700 0.077 0.000 0.977 50 V N 2.692 122.542 119.914 -0.107 0.000 2.529 50 V HA -0.054 4.069 4.120 0.004 0.000 0.292 50 V C 1.851 177.950 176.094 0.009 0.000 1.028 50 V CA 0.315 62.544 62.300 -0.117 0.000 1.074 50 V CB 0.692 32.386 31.823 -0.215 0.000 0.958 50 V HN 0.353 nan 8.190 nan 0.000 0.481 51 V N 4.984 124.896 119.914 -0.004 0.000 2.426 51 V HA 0.101 4.224 4.120 0.004 0.000 0.242 51 V C 0.298 176.696 176.094 0.508 0.000 1.036 51 V CA 1.141 63.505 62.300 0.106 0.000 1.044 51 V CB -0.458 31.303 31.823 -0.103 0.000 0.688 51 V HN 0.940 nan 8.190 nan 0.000 0.462 52 Y N -1.609 118.821 120.300 0.215 0.000 2.609 52 Y HA 0.801 5.353 4.550 0.003 0.000 0.336 52 Y C -0.982 175.010 175.900 0.152 0.000 1.129 52 Y CA -1.523 56.722 58.100 0.242 0.000 1.040 52 Y CB 1.190 39.752 38.460 0.170 0.000 1.310 52 Y HN 0.016 nan 8.280 nan 0.000 0.460 53 E N 1.382 121.737 120.200 0.259 0.000 2.238 53 E HA 0.706 5.058 4.350 0.004 0.000 0.267 53 E C -1.630 174.981 176.600 0.018 0.000 0.887 53 E CA -1.248 55.179 56.400 0.046 0.000 0.769 53 E CB 3.178 32.919 29.700 0.068 0.000 1.187 53 E HN 0.514 nan 8.360 nan 0.000 0.416 54 V N 2.778 122.618 119.914 -0.123 0.000 2.588 54 V HA 0.346 4.469 4.120 0.004 0.000 0.304 54 V C -1.419 174.526 176.094 -0.248 0.000 1.042 54 V CA -0.880 61.388 62.300 -0.054 0.000 0.877 54 V CB 1.041 32.912 31.823 0.080 0.000 0.996 54 V HN 0.606 nan 8.190 nan 0.000 0.425 55 Y N 2.741 123.063 120.300 0.036 0.000 2.356 55 Y HA 0.758 5.310 4.550 0.003 0.000 0.334 55 Y C 0.400 176.314 175.900 0.024 0.000 0.958 55 Y CA -0.461 57.655 58.100 0.027 0.000 1.196 55 Y CB 1.832 40.310 38.460 0.031 0.000 1.137 55 Y HN 0.736 nan 8.280 nan 0.000 0.485 56 A N 2.720 125.602 122.820 0.103 0.000 2.350 56 A HA 0.842 5.165 4.320 0.004 0.000 0.324 56 A C -1.332 176.191 177.584 -0.103 0.000 1.118 56 A CA -0.756 51.300 52.037 0.032 0.000 0.783 56 A CB 1.087 20.143 19.000 0.095 0.000 1.236 56 A HN 0.477 nan 8.150 nan 0.000 0.457 57 V N 3.093 122.797 119.914 -0.349 0.000 2.326 57 V HA 0.382 4.504 4.120 0.004 0.000 0.281 57 V C -0.330 175.544 176.094 -0.368 0.000 1.015 57 V CA -0.270 61.759 62.300 -0.451 0.000 0.823 57 V CB 0.821 32.123 31.823 -0.868 0.000 1.009 57 V HN 0.971 nan 8.190 nan 0.000 0.436 58 E N 3.575 123.683 120.200 -0.152 0.000 2.256 58 E HA 0.579 4.931 4.350 0.004 0.000 0.267 58 E C -1.131 175.456 176.600 -0.021 0.000 0.892 58 E CA -0.972 55.381 56.400 -0.080 0.000 0.775 58 E CB 2.463 32.163 29.700 -0.001 0.000 1.207 58 E HN 0.491 nan 8.360 nan 0.000 0.420 59 Q N 1.094 120.891 119.800 -0.005 0.000 2.195 59 Q HA 0.242 4.585 4.340 0.004 0.000 0.250 59 Q C -0.438 175.577 176.000 0.025 0.000 0.988 59 Q CA -0.843 54.976 55.803 0.025 0.000 0.911 59 Q CB 0.990 29.748 28.738 0.033 0.000 1.258 59 Q HN 0.486 nan 8.270 nan 0.000 0.475 60 E N 1.563 121.780 120.200 0.030 0.000 2.502 60 E HA -0.109 4.243 4.350 0.004 0.000 0.261 60 E C -0.699 175.918 176.600 0.028 0.000 0.974 60 E CA 0.179 56.596 56.400 0.028 0.000 0.936 60 E CB 0.379 30.094 29.700 0.025 0.000 0.926 60 E HN 0.424 nan 8.360 nan 0.000 0.459 61 E N 3.213 123.433 120.200 0.033 0.000 2.292 61 E HA 0.120 4.472 4.350 0.004 0.000 0.265 61 E C -0.818 175.796 176.600 0.024 0.000 1.093 61 E CA -0.001 56.419 56.400 0.034 0.000 0.922 61 E CB 0.597 30.324 29.700 0.046 0.000 1.001 61 E HN 0.265 nan 8.360 nan 0.000 0.444 62 K N 2.860 123.271 120.400 0.018 0.000 2.543 62 K HA 0.132 4.455 4.320 0.004 0.000 0.255 62 K C -1.400 175.206 176.600 0.010 0.000 0.934 62 K CA -0.774 55.522 56.287 0.014 0.000 0.810 62 K CB 1.336 33.845 32.500 0.015 0.000 1.315 62 K HN 0.674 nan 8.250 nan 0.000 0.433 63 E N 2.120 122.325 120.200 0.009 0.000 2.452 63 E HA 0.165 4.518 4.350 0.004 0.000 0.261 63 E C 0.525 177.129 176.600 0.007 0.000 0.987 63 E CA 1.172 57.576 56.400 0.006 0.000 0.926 63 E CB 0.241 29.946 29.700 0.008 0.000 0.934 63 E HN 0.756 nan 8.360 nan 0.000 0.452 64 G N 3.388 112.190 108.800 0.003 0.000 2.217 64 G HA2 -0.255 3.707 3.960 0.004 0.000 0.246 64 G HA3 -0.255 3.707 3.960 0.004 0.000 0.246 64 G C 0.137 175.039 174.900 0.003 0.000 0.990 64 G CA 0.253 45.356 45.100 0.005 0.000 0.627 64 G HN 0.719 nan 8.290 nan 0.000 0.522 65 D N 0.001 120.401 120.400 0.001 0.000 2.388 65 D HA 0.721 5.363 4.640 0.004 0.000 0.254 65 D C 0.410 176.698 176.300 -0.020 0.000 1.111 65 D CA -0.212 53.788 54.000 -0.001 0.000 0.993 65 D CB 0.907 41.712 40.800 0.007 0.000 1.118 65 D HN 0.248 nan 8.370 nan 0.000 0.502 66 L N 2.048 123.257 121.223 -0.024 0.000 2.408 66 L HA 0.403 4.745 4.340 0.004 0.000 0.268 66 L C -0.318 176.497 176.870 -0.093 0.000 0.986 66 L CA -1.003 53.801 54.840 -0.059 0.000 0.820 66 L CB 1.956 44.002 42.059 -0.020 0.000 1.303 66 L HN 0.216 nan 8.230 nan 0.000 0.411 67 N N 1.898 120.416 118.700 -0.303 0.000 2.472 67 N HA 0.723 5.466 4.740 0.004 0.000 0.289 67 N C -1.024 174.243 175.510 -0.405 0.000 1.156 67 N CA -0.250 52.516 53.050 -0.474 0.000 0.940 67 N CB 1.875 39.836 38.487 -0.878 0.000 1.200 67 N HN 0.412 nan 8.380 nan 0.000 0.511 68 F N -1.815 117.973 119.950 -0.270 0.000 2.626 68 F HA 0.922 5.448 4.527 -0.002 0.000 0.311 68 F C -1.144 174.735 175.800 0.131 0.000 1.088 68 F CA -1.284 56.678 58.000 -0.064 0.000 0.949 68 F CB 1.263 40.255 39.000 -0.013 0.000 1.322 68 F HN 0.493 nan 8.300 nan 0.000 0.461 69 A N 1.006 124.059 122.820 0.388 0.000 2.589 69 A HA 0.724 5.046 4.320 0.004 0.000 0.296 69 A C -0.792 176.930 177.584 0.230 0.000 1.062 69 A CA -0.351 51.853 52.037 0.278 0.000 0.686 69 A CB 1.166 20.354 19.000 0.314 0.000 1.282 69 A HN 1.255 nan 8.150 nan 0.000 0.404 70 T N -0.545 114.120 114.554 0.185 0.000 2.929 70 T HA 0.791 5.143 4.350 0.004 0.000 0.284 70 T C -0.095 174.586 174.700 -0.031 0.000 1.014 70 T CA -0.456 61.669 62.100 0.041 0.000 1.051 70 T CB 1.491 70.386 68.868 0.045 0.000 1.028 70 T HN 0.657 nan 8.240 nan 0.000 0.485 71 T N 1.452 115.768 114.554 -0.397 0.000 2.861 71 T HA 0.540 4.892 4.350 0.004 0.000 0.287 71 T C -0.660 173.714 174.700 -0.542 0.000 1.003 71 T CA -0.663 61.166 62.100 -0.452 0.000 0.977 71 T CB 1.547 69.991 68.868 -0.707 0.000 0.996 71 T HN 0.604 nan 8.240 nan 0.000 0.448 72 V N 4.212 123.994 119.914 -0.219 0.000 2.313 72 V HA 0.395 4.517 4.120 0.004 0.000 0.278 72 V C -0.190 175.784 176.094 -0.200 0.000 1.017 72 V CA -0.727 61.410 62.300 -0.271 0.000 0.823 72 V CB 1.100 32.795 31.823 -0.213 0.000 1.010 72 V HN 0.721 nan 8.190 nan 0.000 0.443 73 L N 5.892 127.038 121.223 -0.128 0.000 2.255 73 L HA 0.518 4.860 4.340 0.004 0.000 0.289 73 L C -0.634 176.328 176.870 0.154 0.000 1.046 73 L CA -0.465 54.478 54.840 0.173 0.000 0.816 73 L CB 0.784 43.057 42.059 0.358 0.000 1.197 73 L HN 0.538 nan 8.230 nan 0.000 0.427 74 Y N 5.772 126.292 120.300 0.366 0.000 2.326 74 Y HA 0.218 4.771 4.550 0.004 0.000 0.333 74 Y C -1.712 174.380 175.900 0.321 0.000 1.240 74 Y CA -1.719 56.575 58.100 0.322 0.000 1.365 74 Y CB 0.177 38.824 38.460 0.312 0.000 1.289 74 Y HN 0.462 nan 8.280 nan 0.000 0.548 75 P HA 0.414 nan 4.420 nan 0.000 0.279 75 P C -0.314 176.795 177.300 -0.318 0.000 1.239 75 P CA -0.048 63.091 63.100 0.064 0.000 0.789 75 P CB 1.607 33.351 31.700 0.073 0.000 0.933 76 G N 1.381 109.791 108.800 -0.650 0.000 2.325 76 G HA2 0.396 4.358 3.960 0.004 0.000 0.297 76 G HA3 0.396 4.358 3.960 0.004 0.000 0.297 76 G C -2.034 172.323 174.900 -0.904 0.000 1.448 76 G CA -0.785 43.536 45.100 -1.299 0.000 0.838 76 G HN 0.433 nan 8.290 nan 0.000 0.579 77 K N -0.661 119.406 120.400 -0.556 0.000 2.469 77 K HA 0.648 4.971 4.320 0.004 0.000 0.254 77 K C -1.201 175.380 176.600 -0.031 0.000 0.939 77 K CA -0.934 55.243 56.287 -0.182 0.000 0.812 77 K CB 3.237 35.575 32.500 -0.271 0.000 1.301 77 K HN 0.302 nan 8.250 nan 0.000 0.433 78 V N 2.827 122.709 119.914 -0.053 0.000 2.294 78 V HA 0.354 4.476 4.120 0.004 0.000 0.272 78 V C 0.868 176.933 176.094 -0.049 0.000 1.027 78 V CA 0.379 62.587 62.300 -0.153 0.000 0.823 78 V CB -0.036 31.429 31.823 -0.596 0.000 1.030 78 V HN 1.127 nan 8.190 nan 0.000 0.457 79 G N 5.831 114.607 108.800 -0.040 0.000 2.574 79 G HA2 -0.331 3.631 3.960 0.004 0.000 0.301 79 G HA3 -0.331 3.631 3.960 0.004 0.000 0.301 79 G C 0.784 175.639 174.900 -0.076 0.000 1.166 79 G CA 0.789 45.872 45.100 -0.028 0.000 0.971 79 G HN 0.609 nan 8.290 nan 0.000 0.542 80 K N 1.329 121.689 120.400 -0.067 0.000 2.367 80 K HA 0.250 4.572 4.320 0.004 0.000 0.194 80 K C 0.869 177.335 176.600 -0.222 0.000 1.027 80 K CA 0.386 56.584 56.287 -0.147 0.000 1.075 80 K CB 0.577 33.023 32.500 -0.089 0.000 0.845 80 K HN 0.503 nan 8.250 nan 0.000 0.529 81 E N 1.059 121.219 120.200 -0.067 0.000 2.167 81 E HA 0.136 4.489 4.350 0.004 0.000 0.284 81 E C -0.942 175.722 176.600 0.108 0.000 1.016 81 E CA -0.565 55.883 56.400 0.079 0.000 0.817 81 E CB 0.484 30.384 29.700 0.334 0.000 1.080 81 E HN -0.071 nan 8.360 nan 0.000 0.397 82 F N 3.463 123.550 119.950 0.228 0.000 2.563 82 F HA 0.033 4.562 4.527 0.004 0.000 0.363 82 F C 0.763 176.806 175.800 0.404 0.000 1.123 82 F CA -0.399 57.738 58.000 0.229 0.000 1.307 82 F CB 0.323 39.425 39.000 0.171 0.000 1.115 82 F HN 0.442 nan 8.300 nan 0.000 0.592 83 F N 3.404 123.557 119.950 0.338 0.000 2.629 83 F HA 0.062 4.592 4.527 0.004 0.000 0.369 83 F C 0.191 176.185 175.800 0.322 0.000 1.125 83 F CA -0.509 57.642 58.000 0.251 0.000 1.330 83 F CB -0.689 38.468 39.000 0.261 0.000 1.071 83 F HN 0.261 nan 8.300 nan 0.000 0.595 84 F N -1.235 119.008 119.950 0.487 0.000 2.685 84 F HA 0.643 5.173 4.527 0.005 0.000 0.315 84 F C -0.475 175.350 175.800 0.041 0.000 1.126 84 F CA -1.891 56.238 58.000 0.214 0.000 0.950 84 F CB 0.178 39.236 39.000 0.096 0.000 1.360 84 F HN 0.363 nan 8.300 nan 0.000 0.469 85 T N -1.628 113.032 114.554 0.176 0.000 2.882 85 T HA 0.314 4.666 4.350 0.004 0.000 0.287 85 T C 0.728 175.506 174.700 0.131 0.000 1.014 85 T CA -0.538 61.435 62.100 -0.211 0.000 1.049 85 T CB 1.274 69.889 68.868 -0.423 0.000 1.001 85 T HN 0.782 nan 8.240 nan 0.000 0.525 86 K N 1.184 121.693 120.400 0.182 0.000 2.044 86 K HA 0.121 4.444 4.320 0.004 0.000 0.210 86 K C 1.220 178.001 176.600 0.301 0.000 1.049 86 K CA 1.237 57.600 56.287 0.126 0.000 0.927 86 K CB -0.926 31.655 32.500 0.135 0.000 0.713 86 K HN 1.128 nan 8.250 nan 0.000 0.443 87 G N 1.857 110.819 108.800 0.270 0.000 2.721 87 G HA2 -0.160 3.802 3.960 0.004 0.000 0.686 87 G HA3 -0.160 3.802 3.960 0.004 0.000 0.686 87 G C -0.964 174.062 174.900 0.209 0.000 1.236 87 G CA -0.225 44.960 45.100 0.142 0.000 0.786 87 G HN 0.540 nan 8.290 nan 0.000 0.616 88 H N -0.417 118.528 119.070 -0.209 0.000 3.037 88 H HA 0.640 5.196 4.556 -0.000 0.000 0.336 88 H C -1.291 173.817 175.328 -0.366 0.000 1.323 88 H CA -1.227 54.635 56.048 -0.310 0.000 1.159 88 H CB 0.650 30.009 29.762 -0.671 0.000 1.882 88 H HN 0.487 nan 8.280 nan 0.000 0.535 89 F N 0.779 120.656 119.950 -0.121 0.000 2.370 89 F HA 0.277 4.803 4.527 -0.001 0.000 0.324 89 F C 1.252 177.004 175.800 -0.080 0.000 1.116 89 F CA -0.153 57.757 58.000 -0.151 0.000 1.123 89 F CB 0.633 39.593 39.000 -0.067 0.000 1.238 89 F HN 0.499 nan 8.300 nan 0.000 0.536 90 H N 0.017 119.222 119.070 0.224 0.000 2.690 90 H HA 0.302 4.871 4.556 0.023 0.000 0.365 90 H C 0.698 176.081 175.328 0.091 0.000 1.142 90 H CA 0.002 56.113 56.048 0.106 0.000 1.417 90 H CB 1.025 30.811 29.762 0.040 0.000 1.446 90 H HN 0.761 nan 8.280 nan 0.000 0.599 91 A N 2.927 125.859 122.820 0.187 0.000 1.898 91 A HA -0.090 4.233 4.320 0.004 0.000 0.216 91 A C 0.727 178.357 177.584 0.078 0.000 1.181 91 A CA 0.983 53.089 52.037 0.116 0.000 0.620 91 A CB -0.108 18.954 19.000 0.102 0.000 0.819 91 A HN 0.626 nan 8.150 nan 0.000 0.442 92 K N 0.841 121.279 120.400 0.064 0.000 2.219 92 K HA 0.393 4.715 4.320 0.004 0.000 0.280 92 K C 0.192 176.797 176.600 0.009 0.000 1.104 92 K CA -0.268 56.029 56.287 0.016 0.000 0.925 92 K CB 0.806 33.299 32.500 -0.013 0.000 1.261 92 K HN 0.325 nan 8.250 nan 0.000 0.445 93 L N 1.814 123.019 121.223 -0.030 0.000 2.127 93 L HA -0.234 4.108 4.340 0.004 0.000 0.211 93 L C 1.704 178.352 176.870 -0.370 0.000 1.089 93 L CA 1.324 56.113 54.840 -0.085 0.000 0.757 93 L CB -0.217 41.811 42.059 -0.053 0.000 0.899 93 L HN 0.665 nan 8.230 nan 0.000 0.434 94 D N -1.209 118.863 120.400 -0.547 0.000 2.349 94 D HA -0.076 4.567 4.640 0.004 0.000 0.224 94 D C 0.753 176.925 176.300 -0.214 0.000 1.029 94 D CA 0.006 53.609 54.000 -0.662 0.000 0.879 94 D CB -0.148 40.359 40.800 -0.489 0.000 0.906 94 D HN 0.001 nan 8.370 nan 0.000 0.528 95 R N 0.704 121.139 120.500 -0.108 0.000 2.543 95 R HA 0.618 4.960 4.340 0.004 0.000 0.277 95 R C 0.231 176.550 176.300 0.031 0.000 1.074 95 R CA -0.162 55.880 56.100 -0.098 0.000 1.076 95 R CB 0.686 30.800 30.300 -0.310 0.000 0.993 95 R HN 0.185 nan 8.270 nan 0.000 0.459 96 A N 2.038 124.865 122.820 0.012 0.000 2.248 96 A HA 0.622 4.944 4.320 0.004 0.000 0.316 96 A C -0.651 176.973 177.584 0.066 0.000 1.101 96 A CA -0.478 51.572 52.037 0.021 0.000 0.875 96 A CB 0.781 19.787 19.000 0.010 0.000 1.207 96 A HN 0.680 nan 8.150 nan 0.000 0.504 97 E N -1.028 119.170 120.200 -0.004 0.000 2.416 97 E HA 0.575 4.927 4.350 0.004 0.000 0.273 97 E C -1.788 174.858 176.600 0.076 0.000 0.935 97 E CA -0.828 55.627 56.400 0.091 0.000 0.784 97 E CB 2.249 32.028 29.700 0.131 0.000 1.301 97 E HN 0.294 nan 8.360 nan 0.000 0.454 98 V N 1.940 121.959 119.914 0.174 0.000 2.531 98 V HA 0.343 4.465 4.120 0.004 0.000 0.301 98 V C -1.457 174.773 176.094 0.226 0.000 1.034 98 V CA -0.760 61.647 62.300 0.179 0.000 0.865 98 V CB 0.928 32.834 31.823 0.138 0.000 0.995 98 V HN 0.538 nan 8.190 nan 0.000 0.424 99 Y N 2.898 123.177 120.300 -0.035 0.000 2.446 99 Y HA 0.717 5.267 4.550 0.000 0.000 0.338 99 Y C 0.016 175.892 175.900 -0.039 0.000 1.055 99 Y CA -1.033 57.045 58.100 -0.036 0.000 1.101 99 Y CB 2.302 40.669 38.460 -0.156 0.000 1.221 99 Y HN 0.360 nan 8.280 nan 0.000 0.460 100 V N 2.891 122.859 119.914 0.090 0.000 2.407 100 V HA 0.646 4.768 4.120 0.004 0.000 0.291 100 V C -0.150 175.949 176.094 0.008 0.000 1.018 100 V CA -1.310 61.000 62.300 0.016 0.000 0.842 100 V CB 1.082 32.873 31.823 -0.053 0.000 0.996 100 V HN 0.900 nan 8.190 nan 0.000 0.426 101 A N 4.776 127.608 122.820 0.019 0.000 2.409 101 A HA 0.693 5.015 4.320 0.004 0.000 0.262 101 A C 0.624 178.175 177.584 -0.055 0.000 1.113 101 A CA -0.029 52.031 52.037 0.039 0.000 0.790 101 A CB 0.385 19.466 19.000 0.135 0.000 1.046 101 A HN 0.914 nan 8.150 nan 0.000 0.496 102 L N 0.858 122.021 121.223 -0.101 0.000 2.624 102 L HA 0.376 4.718 4.340 0.004 0.000 0.222 102 L C 0.856 177.693 176.870 -0.055 0.000 1.046 102 L CA 0.505 55.225 54.840 -0.200 0.000 0.872 102 L CB 0.182 42.016 42.059 -0.375 0.000 1.190 102 L HN 0.721 nan 8.230 nan 0.000 0.487 103 K N -0.419 119.990 120.400 0.014 0.000 2.562 103 K HA 0.505 4.827 4.320 0.004 0.000 0.267 103 K C -0.576 176.141 176.600 0.196 0.000 0.938 103 K CA 0.127 56.461 56.287 0.078 0.000 0.840 103 K CB 2.164 34.691 32.500 0.045 0.000 1.390 103 K HN 0.068 nan 8.250 nan 0.000 0.428 104 G N 2.347 111.257 108.800 0.184 0.000 2.660 104 G HA2 -0.191 3.771 3.960 0.004 0.000 0.215 104 G HA3 -0.191 3.771 3.960 0.004 0.000 0.215 104 G C -1.388 173.626 174.900 0.190 0.000 1.345 104 G CA -0.321 44.910 45.100 0.217 0.000 0.877 104 G HN 0.573 nan 8.290 nan 0.000 0.549 105 K N -0.057 120.358 120.400 0.026 0.000 2.541 105 K HA 0.657 4.979 4.320 0.004 0.000 0.250 105 K C 0.370 176.592 176.600 -0.630 0.000 0.950 105 K CA 0.087 56.254 56.287 -0.200 0.000 0.805 105 K CB 1.207 33.632 32.500 -0.125 0.000 1.166 105 K HN 1.573 nan 8.250 nan 0.000 0.430 106 G N 1.232 109.445 108.800 -0.978 0.000 2.677 106 G HA2 0.761 4.724 3.960 0.004 0.000 0.283 106 G HA3 0.761 4.724 3.960 0.004 0.000 0.283 106 G C -0.863 173.640 174.900 -0.662 0.000 1.221 106 G CA -0.289 44.057 45.100 -1.256 0.000 0.851 106 G HN 0.820 nan 8.290 nan 0.000 0.504 110 L N 2.772 124.019 121.223 0.040 0.000 2.341 110 L HA 0.760 5.103 4.340 0.004 0.000 0.267 110 L C -0.518 176.627 176.870 0.459 0.000 1.009 110 L CA -0.221 54.743 54.840 0.206 0.000 0.819 110 L CB 1.981 43.996 42.059 -0.073 0.000 1.323 110 L HN 0.557 nan 8.230 nan 0.000 0.425 111 Q N 0.301 120.364 119.800 0.437 0.000 2.309 111 Q HA 0.541 4.883 4.340 0.004 0.000 0.273 111 Q C -1.030 174.902 176.000 -0.114 0.000 1.040 111 Q CA -0.665 55.209 55.803 0.117 0.000 0.834 111 Q CB 2.220 30.801 28.738 -0.261 0.000 1.345 111 Q HN 0.775 nan 8.270 nan 0.000 0.414 112 T N 0.010 114.322 114.554 -0.403 0.000 2.816 112 T HA 0.402 4.754 4.350 0.004 0.000 0.282 112 T C -1.942 172.744 174.700 -0.023 0.000 0.993 112 T CA -1.377 60.442 62.100 -0.468 0.000 0.994 112 T CB 0.738 69.167 68.868 -0.733 0.000 1.025 112 T HN 0.461 nan 8.240 nan 0.000 0.529 113 P HA -0.024 nan 4.420 nan 0.000 0.221 113 P C 1.037 178.311 177.300 -0.044 0.000 1.145 113 P CA 0.957 64.012 63.100 -0.075 0.000 0.795 113 P CB 0.023 31.595 31.700 -0.214 0.000 0.775 114 E N -1.808 118.347 120.200 -0.075 0.000 2.371 114 E HA 0.110 4.463 4.350 0.004 0.000 0.194 114 E C 1.363 177.995 176.600 0.053 0.000 1.012 114 E CA 0.669 57.050 56.400 -0.031 0.000 0.860 114 E CB -0.266 29.390 29.700 -0.074 0.000 0.811 114 E HN 0.220 nan 8.360 nan 0.000 0.502 115 G N 1.765 110.577 108.800 0.020 0.000 2.184 115 G HA2 -0.187 3.776 3.960 0.004 0.000 0.206 115 G HA3 -0.187 3.776 3.960 0.004 0.000 0.206 115 G C -0.473 174.335 174.900 -0.154 0.000 0.995 115 G CA -0.205 44.903 45.100 0.013 0.000 0.651 115 G HN 0.199 nan 8.290 nan 0.000 0.511 116 D N 1.295 121.629 120.400 -0.111 0.000 2.390 116 D HA 0.595 5.238 4.640 0.004 0.000 0.249 116 D C 0.560 176.861 176.300 0.002 0.000 1.144 116 D CA 1.375 55.336 54.000 -0.065 0.000 0.880 116 D CB 1.345 42.121 40.800 -0.039 0.000 1.182 116 D HN 0.736 nan 8.370 nan 0.000 0.451 117 A N 2.239 125.092 122.820 0.056 0.000 2.374 117 A HA 0.714 5.036 4.320 0.004 0.000 0.317 117 A C -0.558 177.141 177.584 0.190 0.000 1.094 117 A CA -0.734 51.394 52.037 0.152 0.000 0.765 117 A CB 1.551 20.576 19.000 0.042 0.000 1.268 117 A HN 0.379 nan 8.150 nan 0.000 0.438 118 K N 1.075 121.593 120.400 0.198 0.000 2.422 118 K HA 0.489 4.811 4.320 0.004 0.000 0.251 118 K C -1.708 174.948 176.600 0.093 0.000 0.933 118 K CA -0.473 55.868 56.287 0.091 0.000 0.798 118 K CB 1.369 33.828 32.500 -0.069 0.000 1.238 118 K HN 0.806 nan 8.250 nan 0.000 0.428 119 W N 7.208 128.451 121.300 -0.096 0.000 2.587 119 W HA 0.532 5.196 4.660 0.007 0.000 0.324 119 W C -1.567 174.873 176.519 -0.132 0.000 1.040 119 W CA -0.909 56.364 57.345 -0.121 0.000 1.222 119 W CB 0.930 30.333 29.460 -0.095 0.000 1.381 119 W HN 0.326 nan 8.180 nan 0.000 0.483 120 I N 5.205 125.241 120.570 -0.890 0.000 2.410 120 I HA 0.136 4.308 4.170 0.004 0.000 0.286 120 I C 0.660 176.128 176.117 -1.082 0.000 1.009 120 I CA -0.496 60.358 61.300 -0.744 0.000 1.111 120 I CB 1.209 38.902 38.000 -0.511 0.000 1.262 120 I HN 0.256 nan 8.210 nan 0.000 0.443 124 P HA 0.110 nan 4.420 nan 0.000 0.261 124 P C 0.674 177.986 177.300 0.020 0.000 1.183 124 P CA 1.993 65.120 63.100 0.045 0.000 0.761 124 P CB 0.448 32.175 31.700 0.045 0.000 0.785 125 G N 1.753 110.551 108.800 -0.002 0.000 2.213 125 G HA2 -0.209 3.753 3.960 0.004 0.000 0.236 125 G HA3 -0.209 3.753 3.960 0.004 0.000 0.236 125 G C 0.309 175.204 174.900 -0.008 0.000 0.991 125 G CA -0.091 45.005 45.100 -0.005 0.000 0.629 125 G HN 0.582 nan 8.290 nan 0.000 0.517 126 T N 1.576 116.128 114.554 -0.004 0.000 2.814 126 T HA 0.487 4.839 4.350 0.004 0.000 0.297 126 T C 0.334 175.025 174.700 -0.015 0.000 0.956 126 T CA 0.086 62.176 62.100 -0.017 0.000 1.123 126 T CB 2.133 70.985 68.868 -0.027 0.000 0.902 126 T HN 0.431 nan 8.240 nan 0.000 0.528 127 V N 4.893 124.796 119.914 -0.019 0.000 2.435 127 V HA 0.400 4.523 4.120 0.004 0.000 0.290 127 V C 0.024 176.107 176.094 -0.018 0.000 1.030 127 V CA -0.685 61.613 62.300 -0.003 0.000 0.881 127 V CB 1.739 33.564 31.823 0.004 0.000 0.983 127 V HN 0.661 nan 8.190 nan 0.000 0.445 128 V N 5.136 125.042 119.914 -0.015 0.000 2.417 128 V HA 0.335 4.457 4.120 0.004 0.000 0.291 128 V C -0.732 175.350 176.094 -0.019 0.000 1.024 128 V CA -0.818 61.434 62.300 -0.080 0.000 0.861 128 V CB 1.548 33.237 31.823 -0.223 0.000 0.985 128 V HN 0.797 nan 8.190 nan 0.000 0.436 129 Y N 4.864 125.071 120.300 -0.154 0.000 2.425 129 Y HA 0.525 5.072 4.550 -0.004 0.000 0.347 129 Y C -0.100 175.665 175.900 -0.224 0.000 0.976 129 Y CA -0.492 57.524 58.100 -0.140 0.000 1.190 129 Y CB 1.221 39.611 38.460 -0.117 0.000 1.136 129 Y HN 0.434 nan 8.280 nan 0.000 0.517 130 V N 9.894 129.402 119.914 -0.676 0.000 2.320 130 V HA 0.260 4.382 4.120 0.004 0.000 0.265 130 V C -2.140 173.444 176.094 -0.851 0.000 1.048 130 V CA -1.865 60.005 62.300 -0.716 0.000 0.865 130 V CB 0.228 31.692 31.823 -0.598 0.000 1.043 130 V HN 0.719 nan 8.190 nan 0.000 0.474 131 P HA 0.296 nan 4.420 nan 0.000 0.274 131 P C -2.656 174.665 177.300 0.035 0.000 1.246 131 P CA -1.825 60.975 63.100 -0.499 0.000 0.795 131 P CB -0.135 31.470 31.700 -0.159 0.000 1.006 132 P HA -0.085 nan 4.420 nan 0.000 0.263 132 P C -0.564 176.943 177.300 0.346 0.000 1.175 132 P CA 0.966 64.151 63.100 0.143 0.000 0.761 132 P CB -0.266 31.523 31.700 0.148 0.000 0.794 133 Y N -2.146 118.280 120.300 0.210 0.000 4.884 133 Y HA -0.198 4.363 4.550 0.019 0.000 0.276 133 Y C 0.101 176.085 175.900 0.140 0.000 0.915 133 Y CA 0.685 58.863 58.100 0.129 0.000 1.768 133 Y CB -2.576 35.880 38.460 -0.006 0.000 1.172 133 Y HN 0.377 nan 8.280 nan 0.000 0.470 134 W N 1.229 122.612 121.300 0.137 0.000 2.365 134 W HA 0.710 5.368 4.660 -0.004 0.000 0.316 134 W C 0.456 176.818 176.519 -0.262 0.000 1.164 134 W CA -0.243 57.096 57.345 -0.010 0.000 1.204 134 W CB 0.780 30.181 29.460 -0.099 0.000 1.213 134 W HN 0.148 nan 8.180 nan 0.000 0.539 135 A N 3.613 126.141 122.820 -0.487 0.000 2.304 135 A HA 0.596 4.918 4.320 0.004 0.000 0.271 135 A C -0.513 176.967 177.584 -0.174 0.000 1.091 135 A CA -0.213 51.329 52.037 -0.825 0.000 0.812 135 A CB 0.276 18.266 19.000 -1.685 0.000 1.056 135 A HN 0.731 nan 8.150 nan 0.000 0.489 136 H N 0.199 119.071 119.070 -0.330 0.000 2.974 136 H HA 0.718 5.277 4.556 0.005 0.000 0.366 136 H C -1.225 173.947 175.328 -0.260 0.000 1.155 136 H CA -0.845 55.046 56.048 -0.262 0.000 1.186 136 H CB 1.111 30.622 29.762 -0.420 0.000 1.799 136 H HN 0.837 nan 8.280 nan 0.000 0.541 137 R N 2.196 122.445 120.500 -0.418 0.000 2.621 137 R HA 0.421 4.763 4.340 0.004 0.000 0.284 137 R C -1.239 174.845 176.300 -0.359 0.000 0.998 137 R CA -0.418 55.391 56.100 -0.485 0.000 0.895 137 R CB 1.933 31.707 30.300 -0.877 0.000 1.195 137 R HN 0.890 nan 8.270 nan 0.000 0.450 138 T N 0.113 114.550 114.554 -0.194 0.000 2.929 138 T HA 0.637 4.990 4.350 0.004 0.000 0.284 138 T C -0.338 174.460 174.700 0.163 0.000 1.014 138 T CA -0.690 61.374 62.100 -0.059 0.000 1.051 138 T CB 1.834 70.672 68.868 -0.050 0.000 1.028 138 T HN 0.235 nan 8.240 nan 0.000 0.485 139 V N 2.264 122.315 119.914 0.228 0.000 2.760 139 V HA 0.515 4.637 4.120 0.004 0.000 0.309 139 V C -0.630 175.555 176.094 0.152 0.000 1.077 139 V CA -1.057 61.429 62.300 0.310 0.000 0.910 139 V CB 1.979 34.030 31.823 0.380 0.000 1.008 139 V HN 0.991 nan 8.190 nan 0.000 0.424 140 N N 3.888 122.704 118.700 0.194 0.000 2.457 140 N HA 0.374 5.117 4.740 0.004 0.000 0.250 140 N C 0.279 175.619 175.510 -0.283 0.000 0.982 140 N CA -0.574 52.471 53.050 -0.009 0.000 0.941 140 N CB 1.299 39.930 38.487 0.239 0.000 1.120 140 N HN 0.799 nan 8.380 nan 0.000 0.505 141 I N 0.446 120.677 120.570 -0.565 0.000 3.904 141 I HA 0.524 4.696 4.170 0.004 0.000 0.333 141 I C 0.687 176.417 176.117 -0.646 0.000 1.361 141 I CA -0.534 60.081 61.300 -1.142 0.000 1.116 141 I CB 0.313 37.818 38.000 -0.824 0.000 1.028 141 I HN 0.276 nan 8.210 nan 0.000 0.398 142 G N 0.322 108.941 108.800 -0.302 0.000 3.075 142 G HA2 0.303 4.265 3.960 0.004 0.000 0.253 142 G HA3 0.303 4.265 3.960 0.004 0.000 0.253 142 G C -0.389 174.507 174.900 -0.007 0.000 1.353 142 G CA -0.249 44.784 45.100 -0.110 0.000 1.051 142 G HN 0.122 nan 8.290 nan 0.000 0.553 143 D N -0.533 119.879 120.400 0.021 0.000 2.379 143 D HA 0.103 4.745 4.640 0.004 0.000 0.208 143 D C 0.571 176.906 176.300 0.057 0.000 1.065 143 D CA 0.468 54.493 54.000 0.041 0.000 0.848 143 D CB 0.890 41.712 40.800 0.036 0.000 0.949 143 D HN 0.669 nan 8.370 nan 0.000 0.509 144 E N 0.392 120.631 120.200 0.066 0.000 2.378 144 E HA 0.550 4.902 4.350 0.004 0.000 0.265 144 E C -2.939 173.724 176.600 0.104 0.000 0.932 144 E CA -2.355 54.097 56.400 0.086 0.000 0.795 144 E CB 1.316 31.060 29.700 0.073 0.000 1.296 144 E HN -0.331 nan 8.360 nan 0.000 0.438 145 P HA -0.046 nan 4.420 nan 0.000 0.265 145 P C -1.335 176.040 177.300 0.125 0.000 1.187 145 P CA 0.150 63.261 63.100 0.017 0.000 0.766 145 P CB 0.138 31.758 31.700 -0.134 0.000 0.820 146 F N 4.975 124.912 119.950 -0.022 0.000 2.388 146 F HA 0.529 5.059 4.527 0.004 0.000 0.358 146 F C -0.765 175.042 175.800 0.013 0.000 1.122 146 F CA -1.154 56.876 58.000 0.050 0.000 1.056 146 F CB 0.170 39.248 39.000 0.129 0.000 1.155 146 F HN 0.119 nan 8.300 nan 0.000 0.461 147 I N 8.230 128.618 120.570 -0.304 0.000 2.465 147 I HA 0.486 4.659 4.170 0.004 0.000 0.291 147 I C -1.079 174.782 176.117 -0.427 0.000 1.014 147 I CA -0.795 60.248 61.300 -0.429 0.000 1.093 147 I CB 1.642 39.514 38.000 -0.213 0.000 1.267 147 I HN 0.564 nan 8.210 nan 0.000 0.431 148 F N 5.012 124.733 119.950 -0.381 0.000 2.662 148 F HA 0.769 5.298 4.527 0.002 0.000 0.312 148 F C -1.828 173.852 175.800 -0.201 0.000 1.113 148 F CA -1.286 56.527 58.000 -0.313 0.000 0.951 148 F CB 1.355 40.154 39.000 -0.334 0.000 1.344 148 F HN 0.228 nan 8.300 nan 0.000 0.462 149 L N 2.312 123.578 121.223 0.072 0.000 2.346 149 L HA 0.943 5.285 4.340 0.004 0.000 0.276 149 L C -1.000 175.839 176.870 -0.052 0.000 1.006 149 L CA -0.738 54.113 54.840 0.019 0.000 0.817 149 L CB 1.469 43.513 42.059 -0.026 0.000 1.272 149 L HN 1.043 nan 8.230 nan 0.000 0.421 150 A N 5.363 128.132 122.820 -0.085 0.000 2.355 150 A HA 0.859 5.182 4.320 0.004 0.000 0.317 150 A C -1.212 176.475 177.584 0.171 0.000 1.094 150 A CA -0.422 51.459 52.037 -0.259 0.000 0.764 150 A CB 0.925 19.564 19.000 -0.601 0.000 1.230 150 A HN 0.595 nan 8.150 nan 0.000 0.448 151 I N 2.393 123.074 120.570 0.185 0.000 2.465 151 I HA 0.606 4.779 4.170 0.004 0.000 0.291 151 I C -0.895 175.387 176.117 0.275 0.000 1.014 151 I CA -0.304 61.115 61.300 0.200 0.000 1.093 151 I CB 1.629 39.682 38.000 0.088 0.000 1.267 151 I HN 0.648 nan 8.210 nan 0.000 0.431 152 Y N 3.813 124.165 120.300 0.086 0.000 2.581 152 Y HA 0.755 5.304 4.550 -0.001 0.000 0.337 152 Y C -3.203 172.702 175.900 0.009 0.000 1.108 152 Y CA -3.538 54.588 58.100 0.045 0.000 1.033 152 Y CB 0.630 39.143 38.460 0.089 0.000 1.318 152 Y HN 0.282 nan 8.280 nan 0.000 0.459 153 P HA 0.148 nan 4.420 nan 0.000 0.265 153 P C 0.307 177.591 177.300 -0.028 0.000 1.193 153 P CA 0.738 63.818 63.100 -0.033 0.000 0.765 153 P CB 1.139 32.805 31.700 -0.057 0.000 0.823 154 A N 3.334 126.127 122.820 -0.046 0.000 2.121 154 A HA -0.149 4.173 4.320 0.004 0.000 0.218 154 A C 1.259 178.856 177.584 0.022 0.000 1.154 154 A CA 1.716 53.741 52.037 -0.020 0.000 0.679 154 A CB -0.828 18.161 19.000 -0.019 0.000 0.795 154 A HN 0.625 nan 8.150 nan 0.000 0.458 155 D N -1.580 118.823 120.400 0.005 0.000 2.462 155 D HA 0.418 5.061 4.640 0.004 0.000 0.221 155 D C 1.146 177.438 176.300 -0.012 0.000 1.173 155 D CA 0.562 54.567 54.000 0.009 0.000 0.831 155 D CB -0.227 40.575 40.800 0.004 0.000 1.001 155 D HN 0.196 nan 8.370 nan 0.000 0.499 156 A N 0.743 123.535 122.820 -0.047 0.000 1.929 156 A HA 0.431 4.753 4.320 0.004 0.000 0.216 156 A C 1.664 179.216 177.584 -0.053 0.000 1.176 156 A CA 1.123 53.067 52.037 -0.156 0.000 0.628 156 A CB -1.045 17.693 19.000 -0.436 0.000 0.816 156 A HN 0.699 nan 8.150 nan 0.000 0.444 157 G N -1.777 107.012 108.800 -0.018 0.000 2.752 157 G HA2 -0.108 3.854 3.960 0.004 0.000 0.234 157 G HA3 -0.108 3.854 3.960 0.004 0.000 0.234 157 G C -0.471 174.336 174.900 -0.155 0.000 1.367 157 G CA 0.196 45.314 45.100 0.030 0.000 0.879 157 G HN 1.073 nan 8.290 nan 0.000 0.563 158 H N -0.497 118.644 119.070 0.118 0.000 2.856 158 H HA 0.559 5.123 4.556 0.012 0.000 0.355 158 H C -1.064 174.292 175.328 0.046 0.000 1.079 158 H CA -0.103 55.948 56.048 0.006 0.000 1.240 158 H CB 2.133 31.824 29.762 -0.118 0.000 1.701 158 H HN 0.610 nan 8.280 nan 0.000 0.527 159 D N 2.484 122.965 120.400 0.135 0.000 2.438 159 D HA 0.115 4.757 4.640 0.004 0.000 0.257 159 D C -0.324 176.062 176.300 0.142 0.000 1.148 159 D CA -0.340 53.761 54.000 0.167 0.000 0.902 159 D CB 0.137 41.049 40.800 0.186 0.000 1.062 159 D HN 0.503 nan 8.370 nan 0.000 0.518 160 Y N 1.573 122.021 120.300 0.247 0.000 2.420 160 Y HA 0.152 4.707 4.550 0.008 0.000 0.292 160 Y C 2.429 178.449 175.900 0.199 0.000 1.119 160 Y CA 0.755 59.001 58.100 0.243 0.000 1.229 160 Y CB 0.347 38.925 38.460 0.198 0.000 1.026 160 Y HN 0.518 nan 8.280 nan 0.000 0.554 161 G N -0.569 108.403 108.800 0.287 0.000 2.418 161 G HA2 -0.243 3.719 3.960 0.004 0.000 0.217 161 G HA3 -0.243 3.719 3.960 0.004 0.000 0.217 161 G C 1.724 176.699 174.900 0.125 0.000 1.158 161 G CA 1.652 46.858 45.100 0.178 0.000 0.771 161 G HN 0.284 nan 8.290 nan 0.000 0.545 162 T N 1.606 116.245 114.554 0.143 0.000 2.746 162 T HA -0.082 4.270 4.350 0.004 0.000 0.267 162 T C 2.317 177.085 174.700 0.114 0.000 1.039 162 T CA 0.932 63.102 62.100 0.117 0.000 1.142 162 T CB -0.066 68.894 68.868 0.153 0.000 0.866 162 T HN 0.095 nan 8.240 nan 0.000 0.444 163 I N 1.551 122.208 120.570 0.146 0.000 2.353 163 I HA -0.005 4.168 4.170 0.004 0.000 0.248 163 I C 2.923 179.038 176.117 -0.003 0.000 1.119 163 I CA 0.742 62.090 61.300 0.080 0.000 1.417 163 I CB -1.650 36.437 38.000 0.144 0.000 1.078 163 I HN 0.171 nan 8.210 nan 0.000 0.421 164 A N 1.436 124.254 122.820 -0.004 0.000 1.978 164 A HA -0.232 4.091 4.320 0.004 0.000 0.220 164 A C 2.205 179.640 177.584 -0.248 0.000 1.170 164 A CA 2.063 53.941 52.037 -0.265 0.000 0.636 164 A CB -0.587 18.392 19.000 -0.035 0.000 0.810 164 A HN 0.688 nan 8.150 nan 0.000 0.448 165 E N -0.953 119.184 120.200 -0.103 0.000 2.102 165 E HA 0.004 4.356 4.350 0.004 0.000 0.190 165 E C 1.768 178.320 176.600 -0.081 0.000 0.971 165 E CA 0.865 57.211 56.400 -0.089 0.000 0.821 165 E CB -0.158 29.509 29.700 -0.054 0.000 0.777 165 E HN 0.480 nan 8.360 nan 0.000 0.460 166 K N 0.430 120.808 120.400 -0.036 0.000 2.348 166 K HA 0.187 4.510 4.320 0.004 0.000 0.194 166 K C 0.753 177.448 176.600 0.160 0.000 1.052 166 K CA 0.415 56.705 56.287 0.006 0.000 1.004 166 K CB 0.906 33.417 32.500 0.019 0.000 0.873 166 K HN 0.260 nan 8.250 nan 0.000 0.523 167 G N 1.408 110.268 108.800 0.100 0.000 2.697 167 G HA2 -0.296 3.667 3.960 0.004 0.000 0.240 167 G HA3 -0.296 3.667 3.960 0.004 0.000 0.240 167 G C -0.548 174.452 174.900 0.166 0.000 1.346 167 G CA -0.555 44.637 45.100 0.153 0.000 0.887 167 G HN 0.094 nan 8.290 nan 0.000 0.569 168 F N 0.432 120.365 119.950 -0.027 0.000 2.403 168 F HA 0.553 5.082 4.527 0.002 0.000 0.326 168 F C 1.857 177.460 175.800 -0.328 0.000 1.081 168 F CA 0.291 58.171 58.000 -0.200 0.000 1.041 168 F CB 1.964 40.825 39.000 -0.231 0.000 1.234 168 F HN 0.660 nan 8.300 nan 0.000 0.503 169 S N -0.112 115.212 115.700 -0.626 0.000 2.561 169 S HA 0.151 4.624 4.470 0.004 0.000 0.225 169 S C 0.239 174.647 174.600 -0.321 0.000 0.977 169 S CA 0.259 57.886 58.200 -0.955 0.000 0.926 169 S CB -0.372 61.913 63.200 -1.525 0.000 0.769 169 S HN 0.548 nan 8.310 nan 0.000 0.533 170 K N 0.992 121.319 120.400 -0.120 0.000 2.375 170 K HA 0.665 4.987 4.320 0.004 0.000 0.249 170 K C -0.754 175.843 176.600 -0.006 0.000 0.942 170 K CA -0.878 55.382 56.287 -0.045 0.000 0.806 170 K CB 2.230 34.708 32.500 -0.037 0.000 1.227 170 K HN 0.354 nan 8.250 nan 0.000 0.430 171 I N -1.944 118.630 120.570 0.005 0.000 2.846 171 I HA 0.621 4.793 4.170 0.004 0.000 0.307 171 I C -0.829 175.290 176.117 0.003 0.000 1.053 171 I CA -1.217 60.108 61.300 0.043 0.000 1.050 171 I CB 2.018 40.083 38.000 0.109 0.000 1.239 171 I HN 0.128 nan 8.210 nan 0.000 0.439 172 V N 5.386 125.337 119.914 0.063 0.000 2.378 172 V HA 0.542 4.664 4.120 0.004 0.000 0.288 172 V C 0.044 176.255 176.094 0.194 0.000 1.016 172 V CA -0.369 61.944 62.300 0.022 0.000 0.840 172 V CB 1.088 32.870 31.823 -0.068 0.000 0.994 172 V HN 0.733 nan 8.190 nan 0.000 0.431 173 I N 0.844 121.476 120.570 0.104 0.000 3.145 173 I HA 0.791 4.963 4.170 0.004 0.000 0.313 173 I C -0.655 175.448 176.117 -0.022 0.000 1.122 173 I CA -0.942 60.347 61.300 -0.019 0.000 0.987 173 I CB 2.597 40.581 38.000 -0.027 0.000 1.236 173 I HN 0.556 nan 8.210 nan 0.000 0.453 174 E N 1.663 121.721 120.200 -0.236 0.000 2.165 174 E HA 0.438 4.791 4.350 0.004 0.000 0.266 174 E C -1.450 175.099 176.600 -0.084 0.000 0.889 174 E CA -0.487 55.849 56.400 -0.107 0.000 0.756 174 E CB 1.535 31.119 29.700 -0.192 0.000 1.131 174 E HN 0.652 nan 8.360 nan 0.000 0.411 175 E N 3.270 123.452 120.200 -0.029 0.000 2.256 175 E HA 0.245 4.597 4.350 0.004 0.000 0.268 175 E C -0.916 175.678 176.600 -0.010 0.000 0.877 175 E CA -0.786 55.599 56.400 -0.025 0.000 0.757 175 E CB 1.397 31.086 29.700 -0.019 0.000 1.183 175 E HN 0.661 nan 8.360 nan 0.000 0.418 176 N N 1.549 120.242 118.700 -0.011 0.000 2.735 176 N HA -0.254 4.489 4.740 0.004 0.000 0.248 176 N C 0.617 176.129 175.510 0.003 0.000 1.083 176 N CA 0.452 53.499 53.050 -0.004 0.000 0.703 176 N CB -0.962 37.524 38.487 -0.003 0.000 1.005 176 N HN 0.965 nan 8.380 nan 0.000 0.550 177 G N -1.495 107.309 108.800 0.006 0.000 2.155 177 G HA2 -0.340 3.622 3.960 0.004 0.000 0.257 177 G HA3 -0.340 3.622 3.960 0.004 0.000 0.257 177 G C -0.384 174.536 174.900 0.033 0.000 0.983 177 G CA 0.736 45.848 45.100 0.020 0.000 0.676 177 G HN 0.495 nan 8.290 nan 0.000 0.528 178 E N -0.353 119.866 120.200 0.031 0.000 2.248 178 E HA 0.523 4.876 4.350 0.004 0.000 0.267 178 E C 0.032 176.665 176.600 0.055 0.000 0.877 178 E CA -0.849 55.571 56.400 0.034 0.000 0.759 178 E CB 2.420 32.127 29.700 0.012 0.000 1.182 178 E HN 0.117 nan 8.360 nan 0.000 0.418 179 V N 2.928 122.880 119.914 0.064 0.000 2.555 179 V HA 0.161 4.284 4.120 0.004 0.000 0.286 179 V C 0.320 176.404 176.094 -0.017 0.000 1.044 179 V CA 0.043 62.396 62.300 0.088 0.000 1.026 179 V CB 0.308 32.142 31.823 0.018 0.000 0.981 179 V HN 0.444 nan 8.190 nan 0.000 0.480 180 K N 3.494 123.877 120.400 -0.028 0.000 2.371 180 K HA 0.700 5.023 4.320 0.004 0.000 0.251 180 K C -1.472 175.026 176.600 -0.170 0.000 0.934 180 K CA -0.803 55.429 56.287 -0.091 0.000 0.798 180 K CB 2.612 35.083 32.500 -0.049 0.000 1.204 180 K HN 0.394 nan 8.250 nan 0.000 0.427 181 V N 3.389 123.161 119.914 -0.236 0.000 2.347 181 V HA 0.387 4.510 4.120 0.004 0.000 0.280 181 V C -0.222 175.794 176.094 -0.129 0.000 1.021 181 V CA -0.714 61.431 62.300 -0.258 0.000 0.847 181 V CB 1.097 32.671 31.823 -0.414 0.000 0.990 181 V HN 0.619 nan 8.190 nan 0.000 0.444 182 V N 0.918 120.784 119.914 -0.080 0.000 3.130 182 V HA 0.691 4.814 4.120 0.004 0.000 0.310 182 V C -0.603 175.481 176.094 -0.018 0.000 1.158 182 V CA -1.088 61.190 62.300 -0.037 0.000 1.029 182 V CB 2.202 34.014 31.823 -0.018 0.000 1.057 182 V HN 0.587 nan 8.190 nan 0.000 0.436 183 D N 2.650 123.048 120.400 -0.002 0.000 2.472 183 D HA 0.086 4.729 4.640 0.004 0.000 0.237 183 D C 0.011 176.336 176.300 0.042 0.000 1.141 183 D CA 0.680 54.686 54.000 0.011 0.000 0.875 183 D CB 0.338 41.158 40.800 0.033 0.000 1.192 183 D HN 0.748 nan 8.370 nan 0.000 0.450 184 N N 2.814 121.550 118.700 0.060 0.000 2.420 184 N HA 0.060 4.803 4.740 0.004 0.000 0.262 184 N C -1.687 173.919 175.510 0.159 0.000 1.144 184 N CA -1.686 51.434 53.050 0.117 0.000 0.952 184 N CB 1.131 39.709 38.487 0.153 0.000 1.081 184 N HN 0.081 nan 8.380 nan 0.000 0.480 185 P HA -0.087 nan 4.420 nan 0.000 0.220 185 P C 0.316 177.689 177.300 0.121 0.000 1.148 185 P CA 1.072 64.239 63.100 0.111 0.000 0.803 185 P CB 0.404 32.154 31.700 0.083 0.000 0.782 186 R N -1.475 119.109 120.500 0.139 0.000 2.388 186 R HA 0.099 4.441 4.340 0.004 0.000 0.247 186 R C 0.682 177.070 176.300 0.147 0.000 0.931 186 R CA -0.363 55.805 56.100 0.114 0.000 1.082 186 R CB -0.264 30.094 30.300 0.097 0.000 1.135 186 R HN 0.321 nan 8.270 nan 0.000 0.525 187 W N 3.114 124.422 121.300 0.014 0.000 2.446 187 W HA 0.082 4.744 4.660 0.003 0.000 0.316 187 W C -0.993 175.521 176.519 -0.007 0.000 1.376 187 W CA -0.273 57.075 57.345 0.005 0.000 1.300 187 W CB 0.481 29.950 29.460 0.014 0.000 1.351 187 W HN -0.131 nan 8.180 nan 0.000 0.530 188 K N 7.515 127.473 120.400 -0.736 0.000 2.250 188 K HA 0.222 4.545 4.320 0.004 0.000 0.285 188 K C 0.045 175.943 176.600 -1.170 0.000 1.097 188 K CA -0.178 55.663 56.287 -0.744 0.000 0.913 188 K CB 1.115 33.354 32.500 -0.435 0.000 1.179 188 K HN 0.376 nan 8.250 nan 0.000 0.462 189 K N 0.000 119.883 120.400 -0.862 0.000 2.780 189 K HA 0.000 4.322 4.320 0.004 0.000 0.191 189 K CA 0.000 55.954 56.287 -0.555 0.000 0.838 189 K CB 0.000 32.130 32.500 -0.617 0.000 1.064 189 K HN 0.000 nan 8.250 nan 0.000 0.543