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 2h6r_1_H DATA FIRST_RESID 1 DATA SEQUENCE MVIVINYKTY NESIGNRGLE IAKIAEKVSE ESGITIGVAP QFVDLRMIVE DATA SEQUENCE NVNIPVYAQH IDNINPGSHT GHILAEAIKD CGCKGTLINH SEKRMLLADI DATA SEQUENCE EAVINKCKNL GLETIVCTNN INTSKAVAAL SPDCIAVEXX XXXXXXXXXX DATA SEQUENCE XXXXXVVEGT VRAVKEINKD VKVLCGAGIS KGEDVKAALD LGAEGVLLAS DATA SEQUENCE GVVKAKNVEE AIRELIKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 2 V N 2.568 122.476 119.914 -0.011 0.000 2.735 2 V HA 0.652 4.779 4.120 0.012 0.000 0.310 2 V C -1.582 174.508 176.094 -0.007 0.000 1.061 2 V CA -0.730 61.568 62.300 -0.003 0.000 0.913 2 V CB 2.293 34.123 31.823 0.011 0.000 1.005 2 V HN 0.207 nan 8.190 nan 0.000 0.428 3 I N 6.605 127.177 120.570 0.003 0.000 2.436 3 I HA 0.490 4.667 4.170 0.012 0.000 0.289 3 I C -0.331 175.798 176.117 0.020 0.000 1.010 3 I CA -0.667 60.636 61.300 0.005 0.000 1.098 3 I CB 1.622 39.625 38.000 0.006 0.000 1.266 3 I HN 0.287 nan 8.210 nan 0.000 0.434 4 V N 7.175 127.091 119.914 0.004 0.000 2.384 4 V HA 0.464 4.591 4.120 0.012 0.000 0.287 4 V C 0.167 176.291 176.094 0.050 0.000 1.020 4 V CA -0.524 61.781 62.300 0.008 0.000 0.850 4 V CB 2.092 33.853 31.823 -0.102 0.000 0.987 4 V HN 0.442 nan 8.190 nan 0.000 0.436 5 I N 4.502 125.139 120.570 0.112 0.000 2.307 5 I HA 0.316 4.493 4.170 0.012 0.000 0.289 5 I C 0.189 176.460 176.117 0.257 0.000 1.021 5 I CA -0.258 61.135 61.300 0.156 0.000 1.224 5 I CB 1.014 39.123 38.000 0.183 0.000 1.376 5 I HN 0.519 nan 8.210 nan 0.000 0.470 6 N N 5.040 123.856 118.700 0.192 0.000 2.458 6 N HA 0.099 4.846 4.740 0.012 0.000 0.270 6 N C 0.188 175.892 175.510 0.324 0.000 1.102 6 N CA 0.196 53.376 53.050 0.217 0.000 0.967 6 N CB 0.643 39.207 38.487 0.128 0.000 1.078 6 N HN 0.300 nan 8.380 nan 0.000 0.471 7 Y N 3.260 123.578 120.300 0.030 0.000 2.490 7 Y HA 0.137 4.691 4.550 0.008 0.000 0.285 7 Y C 1.468 177.437 175.900 0.115 0.000 1.117 7 Y CA 0.105 58.248 58.100 0.072 0.000 1.262 7 Y CB -0.158 38.312 38.460 0.016 0.000 1.043 7 Y HN 0.573 nan 8.280 nan 0.000 0.553 8 K N -0.633 119.853 120.400 0.143 0.000 1.692 8 K HA -0.306 4.021 4.320 0.012 0.000 0.132 8 K C 0.620 177.172 176.600 -0.080 0.000 1.028 8 K CA 2.305 58.563 56.287 -0.048 0.000 0.304 8 K CB -1.659 30.764 32.500 -0.127 0.000 0.686 8 K HN 0.365 nan 8.250 nan 0.000 0.815 9 T N -2.230 112.192 114.554 -0.221 0.000 3.604 9 T HA 0.370 4.727 4.350 0.012 0.000 0.305 9 T C -0.346 174.247 174.700 -0.178 0.000 0.978 9 T CA -0.568 61.436 62.100 -0.159 0.000 0.999 9 T CB -0.322 68.451 68.868 -0.157 0.000 1.204 9 T HN 0.313 nan 8.240 nan 0.000 0.476 10 Y N 1.713 122.005 120.300 -0.015 0.000 2.357 10 Y HA 0.327 4.883 4.550 0.010 0.000 0.340 10 Y C 1.757 177.646 175.900 -0.018 0.000 1.260 10 Y CA -0.435 57.650 58.100 -0.025 0.000 1.425 10 Y CB 0.403 38.833 38.460 -0.050 0.000 1.326 10 Y HN 0.112 nan 8.280 nan 0.000 0.580 11 N N 0.517 119.307 118.700 0.150 0.000 2.396 11 N HA -0.126 4.622 4.740 0.012 0.000 0.180 11 N C 0.632 176.178 175.510 0.060 0.000 1.028 11 N CA 0.781 53.879 53.050 0.079 0.000 0.893 11 N CB 0.044 38.565 38.487 0.057 0.000 0.967 11 N HN 0.640 nan 8.380 nan 0.000 0.440 12 E N -0.413 119.820 120.200 0.055 0.000 2.511 12 E HA 0.001 4.358 4.350 0.012 0.000 0.196 12 E C 0.945 177.524 176.600 -0.035 0.000 1.066 12 E CA 0.338 56.732 56.400 -0.011 0.000 0.871 12 E CB 0.250 29.910 29.700 -0.068 0.000 0.863 12 E HN 0.329 nan 8.360 nan 0.000 0.520 13 S N -0.767 114.943 115.700 0.017 0.000 2.603 13 S HA 0.258 4.736 4.470 0.012 0.000 0.232 13 S C 0.480 175.165 174.600 0.142 0.000 1.016 13 S CA -0.528 57.690 58.200 0.030 0.000 0.976 13 S CB 0.040 63.246 63.200 0.010 0.000 0.921 13 S HN 0.020 nan 8.310 nan 0.000 0.516 14 I N 3.069 123.695 120.570 0.093 0.000 2.441 14 I HA 0.517 4.694 4.170 0.012 0.000 0.287 14 I C 1.423 177.583 176.117 0.072 0.000 1.049 14 I CA 0.452 61.801 61.300 0.083 0.000 1.381 14 I CB 0.432 38.468 38.000 0.058 0.000 1.409 14 I HN 0.505 nan 8.210 nan 0.000 0.523 15 G N 5.642 114.485 108.800 0.071 0.000 2.547 15 G HA2 -0.366 3.601 3.960 0.012 0.000 0.271 15 G HA3 -0.366 3.601 3.960 0.012 0.000 0.271 15 G C 0.518 175.456 174.900 0.063 0.000 1.209 15 G CA 0.576 45.710 45.100 0.056 0.000 0.959 15 G HN 0.674 nan 8.290 nan 0.000 0.563 16 N N 0.408 119.136 118.700 0.047 0.000 2.519 16 N HA 0.013 4.760 4.740 0.012 0.000 0.186 16 N C 2.235 177.774 175.510 0.048 0.000 1.062 16 N CA 1.323 54.400 53.050 0.044 0.000 0.910 16 N CB -0.127 38.378 38.487 0.030 0.000 0.958 16 N HN 0.521 nan 8.380 nan 0.000 0.445 17 R N -0.457 120.071 120.500 0.047 0.000 2.075 17 R HA 0.024 4.371 4.340 0.012 0.000 0.232 17 R C 2.149 178.478 176.300 0.047 0.000 1.126 17 R CA 1.352 57.471 56.100 0.032 0.000 0.963 17 R CB -0.423 29.889 30.300 0.020 0.000 0.858 17 R HN 0.233 nan 8.270 nan 0.000 0.435 18 G N 0.090 108.959 108.800 0.116 0.000 2.572 18 G HA2 -0.165 3.802 3.960 0.012 0.000 0.216 18 G HA3 -0.165 3.802 3.960 0.012 0.000 0.216 18 G C 1.308 176.377 174.900 0.282 0.000 1.133 18 G CA -0.053 45.215 45.100 0.280 0.000 0.791 18 G HN 0.203 nan 8.290 nan 0.000 0.538 19 L N -0.148 121.161 121.223 0.144 0.000 2.109 19 L HA 0.070 4.417 4.340 0.012 0.000 0.207 19 L C 2.624 179.541 176.870 0.079 0.000 1.086 19 L CA 0.889 55.786 54.840 0.096 0.000 0.760 19 L CB -0.029 42.064 42.059 0.057 0.000 0.910 19 L HN 0.099 nan 8.230 nan 0.000 0.437 20 E N 0.172 120.409 120.200 0.061 0.000 2.150 20 E HA -0.154 4.203 4.350 0.012 0.000 0.193 20 E C 2.193 178.816 176.600 0.038 0.000 0.985 20 E CA 1.062 57.484 56.400 0.037 0.000 0.814 20 E CB 0.037 29.749 29.700 0.019 0.000 0.752 20 E HN 0.591 nan 8.360 nan 0.000 0.466 21 I N 0.559 121.158 120.570 0.049 0.000 2.546 21 I HA -0.145 4.033 4.170 0.012 0.000 0.255 21 I C 2.346 178.523 176.117 0.100 0.000 1.163 21 I CA 0.691 62.011 61.300 0.033 0.000 1.457 21 I CB -0.522 37.440 38.000 -0.064 0.000 1.092 21 I HN -0.046 nan 8.210 nan 0.000 0.434 22 A N 2.448 125.357 122.820 0.148 0.000 1.872 22 A HA -0.176 4.151 4.320 0.012 0.000 0.214 22 A C 2.332 179.956 177.584 0.066 0.000 1.187 22 A CA 1.392 53.504 52.037 0.125 0.000 0.614 22 A CB -0.428 18.632 19.000 0.101 0.000 0.826 22 A HN 0.452 nan 8.150 nan 0.000 0.442 23 K N -0.511 119.919 120.400 0.050 0.000 2.283 23 K HA 0.019 4.347 4.320 0.012 0.000 0.202 23 K C 1.506 178.122 176.600 0.028 0.000 1.048 23 K CA 1.001 57.307 56.287 0.032 0.000 0.948 23 K CB -0.272 32.243 32.500 0.025 0.000 0.742 23 K HN 0.352 nan 8.250 nan 0.000 0.458 24 I N 2.036 122.623 120.570 0.030 0.000 2.353 24 I HA -0.104 4.073 4.170 0.012 0.000 0.248 24 I C 2.509 178.640 176.117 0.023 0.000 1.119 24 I CA 1.057 62.370 61.300 0.021 0.000 1.417 24 I CB -1.114 36.894 38.000 0.013 0.000 1.078 24 I HN 0.192 nan 8.210 nan 0.000 0.421 25 A N 0.002 122.842 122.820 0.034 0.000 2.014 25 A HA -0.176 4.151 4.320 0.012 0.000 0.218 25 A C 2.313 179.913 177.584 0.027 0.000 1.163 25 A CA 1.163 53.221 52.037 0.034 0.000 0.652 25 A CB -0.473 18.562 19.000 0.058 0.000 0.808 25 A HN 0.467 nan 8.150 nan 0.000 0.449 26 E N 0.075 120.291 120.200 0.027 0.000 2.107 26 E HA -0.192 4.165 4.350 0.012 0.000 0.191 26 E C 2.005 178.613 176.600 0.013 0.000 0.982 26 E CA 1.255 57.666 56.400 0.018 0.000 0.809 26 E CB -0.099 29.611 29.700 0.017 0.000 0.756 26 E HN 0.631 nan 8.360 nan 0.000 0.459 27 K N 0.565 120.975 120.400 0.016 0.000 2.026 27 K HA -0.123 4.204 4.320 0.012 0.000 0.208 27 K C 2.117 178.728 176.600 0.018 0.000 1.048 27 K CA 1.608 57.905 56.287 0.017 0.000 0.929 27 K CB -0.080 32.431 32.500 0.018 0.000 0.713 27 K HN 0.180 nan 8.250 nan 0.000 0.439 28 V N -1.185 118.739 119.914 0.017 0.000 3.217 28 V HA -0.045 4.082 4.120 0.012 0.000 0.264 28 V C 1.954 178.044 176.094 -0.006 0.000 1.135 28 V CA 1.742 64.052 62.300 0.016 0.000 1.142 28 V CB 0.003 31.837 31.823 0.018 0.000 0.754 28 V HN 0.310 nan 8.190 nan 0.000 0.484 29 S N 0.796 116.492 115.700 -0.006 0.000 2.371 29 S HA -0.108 4.369 4.470 0.012 0.000 0.224 29 S C 1.490 176.075 174.600 -0.025 0.000 1.029 29 S CA 1.289 59.477 58.200 -0.020 0.000 0.978 29 S CB -0.275 62.921 63.200 -0.006 0.000 0.833 29 S HN 0.851 nan 8.310 nan 0.000 0.466 30 E N 0.697 120.892 120.200 -0.007 0.000 2.698 30 E HA 0.158 4.515 4.350 0.012 0.000 0.242 30 E C 0.119 176.727 176.600 0.014 0.000 1.243 30 E CA -0.069 56.330 56.400 -0.002 0.000 1.483 30 E CB -0.188 29.514 29.700 0.004 0.000 1.495 30 E HN 0.732 nan 8.360 nan 0.000 0.440 31 E N -0.816 119.394 120.200 0.016 0.000 2.436 31 E HA 0.011 4.368 4.350 0.012 0.000 0.167 31 E C 0.401 177.056 176.600 0.092 0.000 0.898 31 E CA 0.034 56.473 56.400 0.064 0.000 1.354 31 E CB -0.027 29.716 29.700 0.072 0.000 1.442 31 E HN 0.100 nan 8.360 nan 0.000 0.671 32 S N -0.534 115.131 115.700 -0.059 0.000 2.653 32 S HA 0.377 4.854 4.470 0.012 0.000 0.259 32 S C 1.481 175.871 174.600 -0.350 0.000 1.076 32 S CA 0.934 58.910 58.200 -0.373 0.000 1.051 32 S CB 0.735 63.685 63.200 -0.417 0.000 0.994 32 S HN 0.832 nan 8.310 nan 0.000 0.552 33 G N 1.714 110.418 108.800 -0.160 0.000 2.148 33 G HA2 -0.235 3.732 3.960 0.012 0.000 0.254 33 G HA3 -0.235 3.732 3.960 0.012 0.000 0.254 33 G C 0.009 174.838 174.900 -0.118 0.000 0.981 33 G CA 0.505 45.538 45.100 -0.112 0.000 0.670 33 G HN 0.685 nan 8.290 nan 0.000 0.528 34 I N 1.501 121.986 120.570 -0.141 0.000 2.392 34 I HA 0.520 4.697 4.170 0.012 0.000 0.295 34 I C 0.404 176.486 176.117 -0.057 0.000 0.985 34 I CA -0.640 60.596 61.300 -0.107 0.000 1.221 34 I CB 1.299 39.216 38.000 -0.138 0.000 1.366 34 I HN 0.036 nan 8.210 nan 0.000 0.467 35 T N 7.990 122.525 114.554 -0.031 0.000 2.814 35 T HA 0.354 4.711 4.350 0.012 0.000 0.297 35 T C -0.065 174.641 174.700 0.011 0.000 0.956 35 T CA -0.079 62.019 62.100 -0.003 0.000 1.123 35 T CB 0.148 69.024 68.868 0.014 0.000 0.902 35 T HN 0.209 nan 8.240 nan 0.000 0.528 36 I N 3.535 124.119 120.570 0.024 0.000 2.411 36 I HA 0.441 4.618 4.170 0.012 0.000 0.284 36 I C 0.743 176.906 176.117 0.076 0.000 1.012 36 I CA -0.568 60.757 61.300 0.041 0.000 1.119 36 I CB 1.020 39.037 38.000 0.029 0.000 1.261 36 I HN 0.706 nan 8.210 nan 0.000 0.448 37 G N 5.128 114.000 108.800 0.121 0.000 2.509 37 G HA2 0.769 4.736 3.960 0.012 0.000 0.328 37 G HA3 0.769 4.736 3.960 0.012 0.000 0.328 37 G C -0.636 174.374 174.900 0.183 0.000 1.194 37 G CA -0.515 44.703 45.100 0.197 0.000 0.967 37 G HN 0.485 nan 8.290 nan 0.000 0.488 38 V N -3.141 116.882 119.914 0.181 0.000 3.040 38 V HA 0.897 5.024 4.120 0.012 0.000 0.312 38 V C -0.142 175.973 176.094 0.036 0.000 1.115 38 V CA -0.962 61.402 62.300 0.107 0.000 0.998 38 V CB 1.747 33.572 31.823 0.004 0.000 1.042 38 V HN 1.510 nan 8.190 nan 0.000 0.433 39 A N 3.293 126.067 122.820 -0.077 0.000 2.978 39 A HA 0.864 5.191 4.320 0.012 0.000 0.341 39 A C -2.691 174.679 177.584 -0.357 0.000 1.105 39 A CA -1.613 50.360 52.037 -0.106 0.000 0.819 39 A CB 0.079 19.086 19.000 0.010 0.000 1.080 39 A HN 0.726 nan 8.150 nan 0.000 0.476 40 P HA 0.208 nan 4.420 nan 0.000 0.275 40 P C -0.045 177.046 177.300 -0.348 0.000 1.266 40 P CA -0.264 62.447 63.100 -0.648 0.000 0.793 40 P CB 0.509 31.866 31.700 -0.572 0.000 1.074 41 Q N -0.479 119.186 119.800 -0.224 0.000 2.368 41 Q HA 0.165 4.512 4.340 0.012 0.000 0.237 41 Q C 0.859 176.709 176.000 -0.249 0.000 0.987 41 Q CA -0.020 55.618 55.803 -0.275 0.000 0.896 41 Q CB 0.029 28.720 28.738 -0.078 0.000 1.241 41 Q HN 0.371 nan 8.270 nan 0.000 0.485 42 F N 0.164 120.116 119.950 0.003 0.000 2.147 42 F HA -0.260 4.271 4.527 0.007 0.000 0.301 42 F C 2.009 177.808 175.800 -0.002 0.000 1.084 42 F CA 1.141 59.142 58.000 0.002 0.000 1.268 42 F CB -0.478 38.530 39.000 0.013 0.000 1.009 42 F HN 0.449 nan 8.300 nan 0.000 0.486 43 V N -3.225 116.790 119.914 0.168 0.000 3.041 43 V HA -0.069 4.058 4.120 0.012 0.000 0.260 43 V C 0.914 177.038 176.094 0.051 0.000 1.105 43 V CA 1.563 63.922 62.300 0.100 0.000 1.125 43 V CB -0.443 31.432 31.823 0.087 0.000 0.730 43 V HN 0.147 nan 8.190 nan 0.000 0.479 44 D N -0.146 120.267 120.400 0.021 0.000 2.369 44 D HA 0.261 4.908 4.640 0.012 0.000 0.211 44 D C 1.891 178.168 176.300 -0.038 0.000 1.077 44 D CA 0.176 54.173 54.000 -0.004 0.000 0.842 44 D CB 0.435 41.234 40.800 -0.003 0.000 0.947 44 D HN 0.396 nan 8.370 nan 0.000 0.509 45 L N 1.099 122.299 121.223 -0.039 0.000 1.933 45 L HA -0.232 4.115 4.340 0.012 0.000 0.220 45 L C 2.437 179.282 176.870 -0.043 0.000 1.078 45 L CA 1.797 56.604 54.840 -0.055 0.000 0.773 45 L CB -0.450 41.601 42.059 -0.014 0.000 0.890 45 L HN 0.081 nan 8.230 nan 0.000 0.434 46 R N -0.157 120.334 120.500 -0.016 0.000 2.293 46 R HA -0.165 4.183 4.340 0.012 0.000 0.219 46 R C 2.037 178.327 176.300 -0.016 0.000 1.091 46 R CA 1.253 57.343 56.100 -0.017 0.000 1.004 46 R CB -0.529 29.768 30.300 -0.004 0.000 0.865 46 R HN 0.452 nan 8.270 nan 0.000 0.469 47 M N 0.653 120.244 119.600 -0.013 0.000 2.123 47 M HA -0.071 4.416 4.480 0.012 0.000 0.263 47 M C 1.520 177.812 176.300 -0.013 0.000 1.069 47 M CA 1.579 56.875 55.300 -0.007 0.000 1.133 47 M CB 0.158 32.760 32.600 0.003 0.000 1.356 47 M HN 0.161 nan 8.290 nan 0.000 0.415 48 I N 0.140 120.693 120.570 -0.028 0.000 2.500 48 I HA -0.147 4.030 4.170 0.012 0.000 0.252 48 I C 2.322 178.416 176.117 -0.038 0.000 1.142 48 I CA 0.825 62.106 61.300 -0.032 0.000 1.451 48 I CB -1.052 36.912 38.000 -0.060 0.000 1.093 48 I HN 0.186 nan 8.210 nan 0.000 0.430 49 V N 1.032 120.917 119.914 -0.047 0.000 2.407 49 V HA -0.228 3.899 4.120 0.012 0.000 0.248 49 V C 2.273 178.347 176.094 -0.033 0.000 1.055 49 V CA 1.583 63.853 62.300 -0.050 0.000 1.049 49 V CB -0.676 31.114 31.823 -0.055 0.000 0.662 49 V HN 0.437 nan 8.190 nan 0.000 0.455 50 E N 0.095 120.281 120.200 -0.023 0.000 2.216 50 E HA -0.095 4.262 4.350 0.012 0.000 0.192 50 E C 1.738 178.332 176.600 -0.011 0.000 0.988 50 E CA 0.895 57.285 56.400 -0.016 0.000 0.834 50 E CB -0.076 29.617 29.700 -0.010 0.000 0.772 50 E HN 0.618 nan 8.360 nan 0.000 0.479 51 N N 0.148 118.843 118.700 -0.009 0.000 2.482 51 N HA 0.032 4.779 4.740 0.012 0.000 0.179 51 N C 0.191 175.699 175.510 -0.003 0.000 1.039 51 N CA 0.382 53.430 53.050 -0.004 0.000 0.884 51 N CB 0.995 39.484 38.487 0.002 0.000 1.113 51 N HN -0.088 nan 8.380 nan 0.000 0.440 52 V N 1.948 121.857 119.914 -0.007 0.000 2.547 52 V HA 0.259 4.386 4.120 0.012 0.000 0.299 52 V C 0.024 176.108 176.094 -0.016 0.000 1.040 52 V CA -0.893 61.404 62.300 -0.006 0.000 0.913 52 V CB 1.799 33.622 31.823 0.001 0.000 0.992 52 V HN 0.077 nan 8.190 nan 0.000 0.449 53 N N 3.474 122.167 118.700 -0.012 0.000 3.301 53 N HA 0.491 5.238 4.740 0.012 0.000 0.289 53 N C -0.919 174.580 175.510 -0.019 0.000 1.343 53 N CA -0.346 52.694 53.050 -0.018 0.000 1.136 53 N CB -0.278 38.201 38.487 -0.012 0.000 1.402 53 N HN 0.665 nan 8.380 nan 0.000 0.516 54 I N -2.622 117.931 120.570 -0.028 0.000 2.994 54 I HA 0.647 4.825 4.170 0.012 0.000 0.306 54 I C -2.787 173.294 176.117 -0.061 0.000 1.195 54 I CA -2.846 58.439 61.300 -0.024 0.000 1.001 54 I CB 0.879 38.880 38.000 0.003 0.000 1.244 54 I HN -0.044 nan 8.210 nan 0.000 0.437 55 P HA 0.221 nan 4.420 nan 0.000 0.261 55 P C -0.893 176.247 177.300 -0.266 0.000 1.203 55 P CA 0.093 63.079 63.100 -0.189 0.000 0.767 55 P CB 0.376 32.050 31.700 -0.043 0.000 0.785 56 V N 5.951 125.626 119.914 -0.398 0.000 2.398 56 V HA 0.343 4.470 4.120 0.012 0.000 0.286 56 V C -0.370 175.450 176.094 -0.457 0.000 1.026 56 V CA -0.399 61.719 62.300 -0.302 0.000 0.868 56 V CB 0.439 32.144 31.823 -0.197 0.000 0.982 56 V HN 0.395 nan 8.190 nan 0.000 0.443 57 Y N 2.107 122.354 120.300 -0.088 0.000 2.468 57 Y HA 0.757 5.314 4.550 0.011 0.000 0.342 57 Y C 0.531 176.374 175.900 -0.095 0.000 1.021 57 Y CA -0.769 57.292 58.100 -0.065 0.000 1.079 57 Y CB 1.749 40.185 38.460 -0.041 0.000 1.226 57 Y HN 0.707 nan 8.280 nan 0.000 0.460 58 A N 1.420 124.301 122.820 0.101 0.000 2.322 58 A HA 0.266 4.593 4.320 0.012 0.000 0.269 58 A C 0.523 178.108 177.584 0.003 0.000 1.094 58 A CA -0.513 51.539 52.037 0.025 0.000 0.807 58 A CB 0.565 19.644 19.000 0.132 0.000 1.047 58 A HN 0.971 nan 8.150 nan 0.000 0.487 59 Q N -0.728 118.963 119.800 -0.182 0.000 2.424 59 Q HA 0.082 4.429 4.340 0.012 0.000 0.204 59 Q C -0.330 175.775 176.000 0.176 0.000 0.933 59 Q CA 0.892 56.624 55.803 -0.118 0.000 0.929 59 Q CB 0.147 28.672 28.738 -0.354 0.000 1.037 59 Q HN 0.812 nan 8.270 nan 0.000 0.511 60 H N -1.385 117.833 119.070 0.247 0.000 3.020 60 H HA 0.395 4.957 4.556 0.010 0.000 0.303 60 H C -2.026 173.485 175.328 0.305 0.000 1.332 60 H CA -0.637 55.595 56.048 0.307 0.000 1.282 60 H CB 0.752 30.730 29.762 0.360 0.000 1.928 60 H HN -0.038 nan 8.280 nan 0.000 0.519 61 I N 3.634 123.765 120.570 -0.732 0.000 2.534 61 I HA 0.178 4.356 4.170 0.012 0.000 0.286 61 I C -0.836 174.889 176.117 -0.653 0.000 1.094 61 I CA -0.803 60.191 61.300 -0.510 0.000 1.055 61 I CB 1.744 39.641 38.000 -0.171 0.000 1.225 61 I HN 0.548 nan 8.210 nan 0.000 0.435 62 D N 4.157 124.293 120.400 -0.440 0.000 2.372 62 D HA 0.006 4.653 4.640 0.012 0.000 0.243 62 D C 0.166 176.403 176.300 -0.104 0.000 1.121 62 D CA 0.183 54.100 54.000 -0.138 0.000 0.898 62 D CB 1.071 41.908 40.800 0.062 0.000 1.202 62 D HN 0.374 nan 8.370 nan 0.000 0.428 63 N N 2.249 120.916 118.700 -0.055 0.000 2.739 63 N HA 0.172 4.919 4.740 0.012 0.000 0.266 63 N C -0.873 174.558 175.510 -0.131 0.000 1.168 63 N CA -0.163 52.846 53.050 -0.068 0.000 1.055 63 N CB -0.637 37.833 38.487 -0.029 0.000 1.393 63 N HN 0.349 nan 8.380 nan 0.000 0.514 64 I N -1.429 119.035 120.570 -0.177 0.000 2.894 64 I HA 0.580 4.757 4.170 0.012 0.000 0.302 64 I C -0.948 175.082 176.117 -0.145 0.000 1.188 64 I CA -1.160 59.956 61.300 -0.306 0.000 1.014 64 I CB 2.029 39.626 38.000 -0.671 0.000 1.242 64 I HN -0.041 nan 8.210 nan 0.000 0.430 65 N N 3.031 121.696 118.700 -0.058 0.000 2.443 65 N HA 0.453 5.200 4.740 0.012 0.000 0.295 65 N C -2.619 172.944 175.510 0.087 0.000 1.076 65 N CA -1.390 51.673 53.050 0.021 0.000 0.919 65 N CB 1.405 39.914 38.487 0.036 0.000 1.176 65 N HN 0.433 nan 8.380 nan 0.000 0.487 66 P HA 0.039 nan 4.420 nan 0.000 0.255 66 P C 0.214 177.545 177.300 0.051 0.000 1.173 66 P CA 0.564 63.696 63.100 0.054 0.000 0.780 66 P CB 0.103 31.816 31.700 0.022 0.000 0.758 67 G N 1.480 110.314 108.800 0.055 0.000 2.725 67 G HA2 0.150 4.117 3.960 0.012 0.000 0.098 67 G HA3 0.150 4.117 3.960 0.012 0.000 0.098 67 G C -1.022 173.789 174.900 -0.149 0.000 1.188 67 G CA -0.374 44.696 45.100 -0.051 0.000 1.237 67 G HN 0.189 nan 8.290 nan 0.000 0.596 68 S N 1.789 117.271 115.700 -0.363 0.000 2.835 68 S HA 0.558 5.035 4.470 0.012 0.000 0.286 68 S C -1.058 173.141 174.600 -0.669 0.000 1.194 68 S CA -0.358 57.616 58.200 -0.376 0.000 1.031 68 S CB -0.210 62.823 63.200 -0.279 0.000 1.216 68 S HN 0.447 nan 8.310 nan 0.000 0.502 69 H N 1.615 120.629 119.070 -0.095 0.000 2.808 69 H HA 0.184 4.747 4.556 0.011 0.000 0.268 69 H C -0.471 174.871 175.328 0.023 0.000 1.306 69 H CA -0.505 55.437 56.048 -0.177 0.000 1.565 69 H CB 0.467 30.015 29.762 -0.356 0.000 1.632 69 H HN 0.295 nan 8.280 nan 0.000 0.525 70 T N 0.642 115.292 114.554 0.161 0.000 2.870 70 T HA 0.290 4.647 4.350 0.012 0.000 0.300 70 T C 1.332 176.181 174.700 0.248 0.000 0.989 70 T CA 0.838 63.033 62.100 0.158 0.000 1.139 70 T CB 0.792 69.709 68.868 0.082 0.000 0.920 70 T HN 0.858 nan 8.240 nan 0.000 0.537 71 G N 2.287 111.161 108.800 0.123 0.000 2.143 71 G HA2 -0.204 3.763 3.960 0.012 0.000 0.248 71 G HA3 -0.204 3.763 3.960 0.012 0.000 0.248 71 G C -0.166 174.664 174.900 -0.117 0.000 0.991 71 G CA -0.002 45.098 45.100 -0.001 0.000 0.689 71 G HN 0.846 nan 8.290 nan 0.000 0.522 72 H N -1.330 117.713 119.070 -0.044 0.000 2.616 72 H HA 0.699 5.262 4.556 0.012 0.000 0.353 72 H C -0.037 175.209 175.328 -0.138 0.000 1.170 72 H CA -0.946 55.057 56.048 -0.076 0.000 1.212 72 H CB 1.150 30.886 29.762 -0.044 0.000 1.653 72 H HN 0.091 nan 8.280 nan 0.000 0.537 73 I N 2.505 123.022 120.570 -0.088 0.000 2.301 73 I HA 0.032 4.209 4.170 0.012 0.000 0.292 73 I C -0.548 175.514 176.117 -0.092 0.000 1.046 73 I CA -0.064 61.126 61.300 -0.185 0.000 1.282 73 I CB 0.375 38.169 38.000 -0.344 0.000 1.409 73 I HN 0.278 nan 8.210 nan 0.000 0.484 74 L N 6.808 127.999 121.223 -0.052 0.000 2.305 74 L HA 0.424 4.771 4.340 0.012 0.000 0.281 74 L C 1.346 178.198 176.870 -0.030 0.000 1.085 74 L CA -0.008 54.812 54.840 -0.033 0.000 0.813 74 L CB 1.478 43.534 42.059 -0.005 0.000 1.157 74 L HN 0.768 nan 8.230 nan 0.000 0.436 75 A N 4.396 127.196 122.820 -0.034 0.000 1.883 75 A HA -0.190 4.137 4.320 0.012 0.000 0.217 75 A C 1.668 179.247 177.584 -0.008 0.000 1.186 75 A CA 1.782 53.806 52.037 -0.022 0.000 0.624 75 A CB -0.278 18.707 19.000 -0.025 0.000 0.822 75 A HN 0.873 nan 8.150 nan 0.000 0.444 76 E N -0.174 120.022 120.200 -0.007 0.000 2.338 76 E HA 0.080 4.437 4.350 0.012 0.000 0.197 76 E C 1.984 178.584 176.600 0.001 0.000 1.007 76 E CA 0.922 57.320 56.400 -0.003 0.000 0.849 76 E CB -0.301 29.398 29.700 -0.001 0.000 0.774 76 E HN 0.618 nan 8.360 nan 0.000 0.506 77 A N 0.417 123.238 122.820 0.002 0.000 1.970 77 A HA -0.079 4.248 4.320 0.012 0.000 0.216 77 A C 1.797 179.391 177.584 0.016 0.000 1.170 77 A CA 0.667 52.709 52.037 0.008 0.000 0.645 77 A CB -0.136 18.868 19.000 0.006 0.000 0.816 77 A HN 0.103 nan 8.150 nan 0.000 0.447 78 I N 0.207 120.789 120.570 0.020 0.000 2.252 78 I HA -0.130 4.047 4.170 0.012 0.000 0.245 78 I C 2.222 178.344 176.117 0.008 0.000 1.102 78 I CA 1.254 62.573 61.300 0.031 0.000 1.385 78 I CB -1.033 36.992 38.000 0.041 0.000 1.064 78 I HN 0.251 nan 8.210 nan 0.000 0.414 79 K N 0.576 120.976 120.400 0.001 0.000 2.211 79 K HA -0.211 4.116 4.320 0.012 0.000 0.203 79 K C 1.532 178.125 176.600 -0.011 0.000 1.050 79 K CA 1.270 57.551 56.287 -0.009 0.000 0.945 79 K CB -0.136 32.360 32.500 -0.008 0.000 0.732 79 K HN 0.256 nan 8.250 nan 0.000 0.451 80 D N -0.335 120.062 120.400 -0.004 0.000 2.219 80 D HA -0.110 4.537 4.640 0.012 0.000 0.205 80 D C 1.529 177.825 176.300 -0.007 0.000 0.970 80 D CA 0.815 54.812 54.000 -0.004 0.000 0.851 80 D CB 0.141 40.941 40.800 0.001 0.000 0.943 80 D HN 0.189 nan 8.370 nan 0.000 0.488 81 C N -0.909 118.387 119.300 -0.006 0.000 2.464 81 C HA 0.384 4.851 4.460 0.012 0.000 0.278 81 C C 1.969 176.944 174.990 -0.026 0.000 1.375 81 C CA 0.654 59.666 59.018 -0.011 0.000 1.761 81 C CB -0.790 26.948 27.740 -0.004 0.000 1.944 81 C HN 0.611 nan 8.230 nan 0.000 0.509 82 G N -1.058 107.722 108.800 -0.033 0.000 2.138 82 G HA2 -0.196 3.771 3.960 0.012 0.000 0.193 82 G HA3 -0.196 3.771 3.960 0.012 0.000 0.193 82 G C -0.033 174.821 174.900 -0.077 0.000 0.998 82 G CA -0.104 44.967 45.100 -0.048 0.000 0.668 82 G HN 0.483 nan 8.290 nan 0.000 0.516 83 C N 0.462 119.713 119.300 -0.081 0.000 2.652 83 C HA 0.444 4.911 4.460 0.012 0.000 0.412 83 C C 2.081 176.971 174.990 -0.166 0.000 1.294 83 C CA 0.543 59.480 59.018 -0.135 0.000 2.127 83 C CB 1.362 29.044 27.740 -0.096 0.000 2.691 83 C HN 0.613 nan 8.230 nan 0.000 0.615 84 K N 0.929 121.145 120.400 -0.306 0.000 2.167 84 K HA 0.177 4.504 4.320 0.012 0.000 0.203 84 K C 0.967 177.454 176.600 -0.188 0.000 1.052 84 K CA 1.395 57.505 56.287 -0.295 0.000 0.956 84 K CB 0.053 32.280 32.500 -0.455 0.000 0.735 84 K HN 0.967 nan 8.250 nan 0.000 0.451 85 G N -1.272 107.412 108.800 -0.193 0.000 2.694 85 G HA2 0.269 4.237 3.960 0.012 0.000 0.246 85 G HA3 0.269 4.237 3.960 0.012 0.000 0.246 85 G C -1.306 173.742 174.900 0.247 0.000 1.205 85 G CA -0.091 45.103 45.100 0.156 0.000 0.891 85 G HN 0.069 nan 8.290 nan 0.000 0.515 86 T N -1.206 113.542 114.554 0.322 0.000 2.830 86 T HA 0.535 4.893 4.350 0.012 0.000 0.322 86 T C -2.053 172.723 174.700 0.126 0.000 1.501 86 T CA -0.379 61.843 62.100 0.205 0.000 1.036 86 T CB 1.489 70.429 68.868 0.120 0.000 1.379 86 T HN 0.461 nan 8.240 nan 0.000 0.493 87 L N 4.317 125.600 121.223 0.099 0.000 2.295 87 L HA 0.767 5.114 4.340 0.012 0.000 0.285 87 L C -0.078 176.868 176.870 0.127 0.000 1.035 87 L CA -0.479 54.405 54.840 0.073 0.000 0.806 87 L CB 1.380 43.477 42.059 0.063 0.000 1.214 87 L HN 0.622 nan 8.230 nan 0.000 0.426 88 I N -0.637 120.004 120.570 0.119 0.000 2.969 88 I HA 0.460 4.637 4.170 0.012 0.000 0.307 88 I C 0.180 176.377 176.117 0.133 0.000 1.149 88 I CA -0.976 60.417 61.300 0.155 0.000 1.008 88 I CB 1.985 40.051 38.000 0.110 0.000 1.232 88 I HN 0.720 nan 8.210 nan 0.000 0.435 89 N N 2.283 121.073 118.700 0.150 0.000 2.740 89 N HA -0.227 4.520 4.740 0.012 0.000 0.248 89 N C -0.432 175.130 175.510 0.087 0.000 1.062 89 N CA 0.358 53.467 53.050 0.098 0.000 0.704 89 N CB -0.728 37.793 38.487 0.057 0.000 0.968 89 N HN 0.844 nan 8.380 nan 0.000 0.547 90 H N 0.729 119.819 119.070 0.033 0.000 2.615 90 H HA 0.111 4.675 4.556 0.014 0.000 0.363 90 H C 1.564 176.895 175.328 0.005 0.000 1.148 90 H CA 1.184 57.242 56.048 0.017 0.000 1.401 90 H CB 1.287 31.061 29.762 0.019 0.000 1.461 90 H HN 0.373 nan 8.280 nan 0.000 0.588 91 S N 2.449 118.057 115.700 -0.153 0.000 2.420 91 S HA -0.181 4.296 4.470 0.012 0.000 0.237 91 S C 1.437 176.126 174.600 0.148 0.000 1.023 91 S CA 1.649 59.848 58.200 -0.002 0.000 0.991 91 S CB -0.102 63.046 63.200 -0.086 0.000 0.792 91 S HN 0.740 nan 8.310 nan 0.000 0.488 92 E N 0.862 121.279 120.200 0.362 0.000 2.250 92 E HA 0.177 4.534 4.350 0.012 0.000 0.192 92 E C 0.893 177.523 176.600 0.051 0.000 0.986 92 E CA 0.533 57.020 56.400 0.145 0.000 0.849 92 E CB 0.203 29.935 29.700 0.054 0.000 0.797 92 E HN 0.485 nan 8.360 nan 0.000 0.482 93 K N 1.003 121.442 120.400 0.065 0.000 2.895 93 K HA 0.218 4.545 4.320 0.012 0.000 0.191 93 K C -1.142 175.460 176.600 0.004 0.000 1.117 93 K CA -0.243 56.029 56.287 -0.025 0.000 0.988 93 K CB 0.471 32.895 32.500 -0.126 0.000 1.181 93 K HN -0.135 nan 8.250 nan 0.000 0.598 94 R N 1.995 122.507 120.500 0.020 0.000 2.539 94 R HA 0.344 4.691 4.340 0.012 0.000 0.275 94 R C 0.285 176.602 176.300 0.027 0.000 1.077 94 R CA 0.144 56.263 56.100 0.031 0.000 1.097 94 R CB 0.893 31.206 30.300 0.021 0.000 1.018 94 R HN 0.332 nan 8.270 nan 0.000 0.483 95 M N 1.556 121.187 119.600 0.052 0.000 2.872 95 M HA 0.408 4.895 4.480 0.012 0.000 0.290 95 M C -0.256 176.070 176.300 0.044 0.000 1.180 95 M CA -1.007 54.331 55.300 0.062 0.000 0.839 95 M CB 1.139 33.806 32.600 0.111 0.000 1.667 95 M HN 0.254 nan 8.290 nan 0.000 0.512 96 L N 0.852 122.101 121.223 0.043 0.000 2.466 96 L HA 0.178 4.525 4.340 0.012 0.000 0.257 96 L C 1.308 178.195 176.870 0.028 0.000 1.189 96 L CA -0.248 54.610 54.840 0.030 0.000 0.813 96 L CB 0.355 42.430 42.059 0.028 0.000 1.118 96 L HN 0.700 nan 8.230 nan 0.000 0.471 97 L N 1.309 122.544 121.223 0.020 0.000 2.017 97 L HA -0.196 4.151 4.340 0.012 0.000 0.208 97 L C 2.479 179.359 176.870 0.016 0.000 1.073 97 L CA 1.738 56.588 54.840 0.017 0.000 0.745 97 L CB -0.134 41.933 42.059 0.012 0.000 0.894 97 L HN 0.909 nan 8.230 nan 0.000 0.432 98 A N -0.842 121.987 122.820 0.015 0.000 2.067 98 A HA -0.214 4.113 4.320 0.012 0.000 0.219 98 A C 1.646 179.237 177.584 0.013 0.000 1.158 98 A CA 1.787 53.832 52.037 0.012 0.000 0.661 98 A CB -0.470 18.536 19.000 0.010 0.000 0.801 98 A HN 0.478 nan 8.150 nan 0.000 0.452 99 D N 0.092 120.503 120.400 0.020 0.000 2.123 99 D HA -0.096 4.551 4.640 0.012 0.000 0.200 99 D C 1.937 178.251 176.300 0.024 0.000 0.976 99 D CA 1.530 55.544 54.000 0.023 0.000 0.831 99 D CB -0.306 40.519 40.800 0.042 0.000 0.974 99 D HN 0.677 nan 8.370 nan 0.000 0.469 100 I N -1.178 119.411 120.570 0.031 0.000 2.546 100 I HA -0.058 4.119 4.170 0.012 0.000 0.255 100 I C 2.030 178.158 176.117 0.018 0.000 1.163 100 I CA 1.193 62.511 61.300 0.030 0.000 1.457 100 I CB -0.117 37.905 38.000 0.037 0.000 1.092 100 I HN -0.156 nan 8.210 nan 0.000 0.434 101 E N 2.248 122.456 120.200 0.014 0.000 2.106 101 E HA -0.165 4.192 4.350 0.012 0.000 0.192 101 E C 2.189 178.792 176.600 0.006 0.000 0.984 101 E CA 1.504 57.910 56.400 0.010 0.000 0.806 101 E CB 0.065 29.770 29.700 0.008 0.000 0.750 101 E HN 0.637 nan 8.360 nan 0.000 0.458 102 A N 0.422 123.244 122.820 0.003 0.000 1.970 102 A HA -0.028 4.299 4.320 0.012 0.000 0.216 102 A C 2.459 180.039 177.584 -0.007 0.000 1.170 102 A CA 0.912 52.947 52.037 -0.003 0.000 0.645 102 A CB -0.296 18.699 19.000 -0.007 0.000 0.816 102 A HN 0.165 nan 8.150 nan 0.000 0.447 103 V N -0.141 119.770 119.914 -0.005 0.000 2.358 103 V HA -0.208 3.919 4.120 0.012 0.000 0.246 103 V C 2.329 178.422 176.094 -0.001 0.000 1.047 103 V CA 1.814 64.108 62.300 -0.011 0.000 1.035 103 V CB -0.620 31.195 31.823 -0.012 0.000 0.658 103 V HN 0.492 nan 8.190 nan 0.000 0.452 104 I N 0.600 121.174 120.570 0.006 0.000 2.286 104 I HA -0.208 3.969 4.170 0.012 0.000 0.248 104 I C 2.160 178.281 176.117 0.008 0.000 1.115 104 I CA 1.541 62.847 61.300 0.011 0.000 1.392 104 I CB -0.855 37.152 38.000 0.012 0.000 1.065 104 I HN 0.350 nan 8.210 nan 0.000 0.418 105 N N 0.047 118.749 118.700 0.004 0.000 2.142 105 N HA -0.184 4.563 4.740 0.012 0.000 0.186 105 N C 1.771 177.281 175.510 0.001 0.000 1.023 105 N CA 0.960 54.012 53.050 0.002 0.000 0.852 105 N CB -0.010 38.477 38.487 0.001 0.000 0.998 105 N HN 0.352 nan 8.380 nan 0.000 0.424 106 K N 0.396 120.794 120.400 -0.003 0.000 2.097 106 K HA -0.054 4.273 4.320 0.012 0.000 0.206 106 K C 2.171 178.770 176.600 -0.001 0.000 1.049 106 K CA 0.930 57.214 56.287 -0.005 0.000 0.933 106 K CB -0.073 32.419 32.500 -0.013 0.000 0.717 106 K HN 0.291 nan 8.250 nan 0.000 0.442 107 C N 1.584 120.886 119.300 0.003 0.000 2.440 107 C HA -0.060 4.407 4.460 0.012 0.000 0.278 107 C C 2.388 177.385 174.990 0.011 0.000 1.295 107 C CA 0.833 59.858 59.018 0.010 0.000 1.738 107 C CB -0.617 27.135 27.740 0.020 0.000 1.987 107 C HN 0.523 nan 8.230 nan 0.000 0.492 108 K N 1.005 121.411 120.400 0.010 0.000 2.439 108 K HA -0.012 4.315 4.320 0.012 0.000 0.197 108 K C 1.229 177.833 176.600 0.006 0.000 1.041 108 K CA 1.317 57.611 56.287 0.010 0.000 0.970 108 K CB -0.476 32.029 32.500 0.010 0.000 0.773 108 K HN 0.590 nan 8.250 nan 0.000 0.479 109 N N 0.432 119.134 118.700 0.004 0.000 2.405 109 N HA 0.087 4.834 4.740 0.012 0.000 0.175 109 N C 1.140 176.650 175.510 0.001 0.000 1.051 109 N CA 0.336 53.387 53.050 0.002 0.000 0.899 109 N CB 0.209 38.696 38.487 0.000 0.000 1.000 109 N HN 0.152 nan 8.380 nan 0.000 0.451 110 L N -0.311 120.913 121.223 0.001 0.000 2.640 110 L HA 0.269 4.616 4.340 0.012 0.000 0.230 110 L C 0.984 177.854 176.870 -0.001 0.000 1.123 110 L CA -0.064 54.776 54.840 -0.001 0.000 0.900 110 L CB 0.428 42.486 42.059 -0.001 0.000 1.146 110 L HN 0.125 nan 8.230 nan 0.000 0.484 111 G N 1.001 109.803 108.800 0.003 0.000 2.147 111 G HA2 -0.270 3.697 3.960 0.012 0.000 0.244 111 G HA3 -0.270 3.697 3.960 0.012 0.000 0.244 111 G C 0.084 174.987 174.900 0.006 0.000 1.005 111 G CA -0.175 44.927 45.100 0.003 0.000 0.713 111 G HN 0.214 nan 8.290 nan 0.000 0.515 112 L N 0.553 121.784 121.223 0.013 0.000 2.305 112 L HA 0.430 4.777 4.340 0.012 0.000 0.281 112 L C 0.920 177.821 176.870 0.053 0.000 1.085 112 L CA -0.595 54.259 54.840 0.024 0.000 0.813 112 L CB 1.281 43.355 42.059 0.025 0.000 1.157 112 L HN 0.315 nan 8.230 nan 0.000 0.436 113 E N 2.135 122.388 120.200 0.088 0.000 2.344 113 E HA 0.093 4.450 4.350 0.012 0.000 0.270 113 E C -0.576 176.109 176.600 0.142 0.000 1.021 113 E CA -0.428 56.053 56.400 0.135 0.000 0.887 113 E CB 0.832 30.675 29.700 0.239 0.000 0.997 113 E HN 0.580 nan 8.360 nan 0.000 0.429 114 T N 2.615 117.218 114.554 0.083 0.000 2.756 114 T HA 0.475 4.832 4.350 0.012 0.000 0.290 114 T C 0.165 174.876 174.700 0.019 0.000 0.985 114 T CA -0.724 61.409 62.100 0.055 0.000 0.955 114 T CB 0.293 69.183 68.868 0.036 0.000 0.930 114 T HN 0.355 nan 8.240 nan 0.000 0.451 115 I N 3.936 124.501 120.570 -0.007 0.000 2.557 115 I HA 0.256 4.433 4.170 0.012 0.000 0.277 115 I C 0.133 176.238 176.117 -0.019 0.000 1.106 115 I CA -1.079 60.186 61.300 -0.058 0.000 1.180 115 I CB 1.257 39.150 38.000 -0.179 0.000 1.392 115 I HN 0.471 nan 8.210 nan 0.000 0.506 116 V N 5.795 125.707 119.914 -0.004 0.000 2.455 116 V HA 0.228 4.355 4.120 0.012 0.000 0.273 116 V C 0.373 176.463 176.094 -0.006 0.000 1.045 116 V CA -0.153 62.153 62.300 0.010 0.000 0.976 116 V CB 0.734 32.565 31.823 0.013 0.000 0.993 116 V HN 0.765 nan 8.190 nan 0.000 0.475 117 C N 5.478 124.776 119.300 -0.004 0.000 2.605 117 C HA 0.629 5.096 4.460 0.012 0.000 0.404 117 C C 0.691 175.651 174.990 -0.051 0.000 1.284 117 C CA -0.082 58.906 59.018 -0.050 0.000 2.199 117 C CB 0.518 28.193 27.740 -0.109 0.000 2.647 117 C HN 1.014 nan 8.230 nan 0.000 0.604 118 T N 0.192 114.707 114.554 -0.065 0.000 2.883 118 T HA 0.404 4.762 4.350 0.012 0.000 0.296 118 T C 0.493 175.156 174.700 -0.061 0.000 1.117 118 T CA -0.535 61.535 62.100 -0.049 0.000 1.006 118 T CB 1.054 69.903 68.868 -0.031 0.000 1.191 118 T HN 0.888 nan 8.240 nan 0.000 0.508 119 N N 1.576 120.248 118.700 -0.046 0.000 2.460 119 N HA 0.231 4.978 4.740 0.012 0.000 0.193 119 N C 0.356 175.848 175.510 -0.030 0.000 1.080 119 N CA -0.316 52.707 53.050 -0.044 0.000 0.869 119 N CB 0.369 38.832 38.487 -0.039 0.000 1.201 119 N HN 0.419 nan 8.380 nan 0.000 0.457 120 N N -0.226 118.461 118.700 -0.023 0.000 2.457 120 N HA 0.314 5.062 4.740 0.012 0.000 0.290 120 N C 0.541 176.042 175.510 -0.015 0.000 1.232 120 N CA -0.782 52.258 53.050 -0.017 0.000 0.852 120 N CB 2.092 40.572 38.487 -0.012 0.000 1.313 120 N HN 0.057 nan 8.380 nan 0.000 0.522 121 I N -1.180 119.383 120.570 -0.012 0.000 2.716 121 I HA 0.007 4.184 4.170 0.012 0.000 0.259 121 I C 0.553 176.665 176.117 -0.008 0.000 1.172 121 I CA 1.317 62.610 61.300 -0.010 0.000 1.478 121 I CB -0.295 37.700 38.000 -0.009 0.000 1.104 121 I HN 0.423 nan 8.210 nan 0.000 0.439 122 N N 2.022 120.718 118.700 -0.007 0.000 2.270 122 N HA -0.113 4.634 4.740 0.012 0.000 0.181 122 N C 1.893 177.399 175.510 -0.005 0.000 1.016 122 N CA 2.185 55.232 53.050 -0.006 0.000 0.870 122 N CB -0.349 38.135 38.487 -0.005 0.000 0.979 122 N HN 0.605 nan 8.380 nan 0.000 0.431 123 T N -2.521 112.029 114.554 -0.007 0.000 3.067 123 T HA 0.152 4.509 4.350 0.012 0.000 0.261 123 T C 2.021 176.717 174.700 -0.008 0.000 1.110 123 T CA 0.493 62.589 62.100 -0.007 0.000 1.113 123 T CB -0.009 68.853 68.868 -0.009 0.000 0.917 123 T HN -0.073 nan 8.240 nan 0.000 0.499 124 S N 2.441 118.135 115.700 -0.010 0.000 2.357 124 S HA -0.022 4.455 4.470 0.012 0.000 0.221 124 S C 1.978 176.574 174.600 -0.007 0.000 1.031 124 S CA 1.115 59.309 58.200 -0.010 0.000 0.982 124 S CB -0.209 62.983 63.200 -0.012 0.000 0.853 124 S HN 0.837 nan 8.310 nan 0.000 0.458 125 K N 1.506 121.902 120.400 -0.006 0.000 2.486 125 K HA 0.274 4.601 4.320 0.012 0.000 0.194 125 K C 1.827 178.426 176.600 -0.002 0.000 1.033 125 K CA 0.832 57.117 56.287 -0.004 0.000 1.004 125 K CB -0.132 32.366 32.500 -0.003 0.000 0.798 125 K HN 0.260 nan 8.250 nan 0.000 0.495 126 A N 1.554 124.372 122.820 -0.002 0.000 1.874 126 A HA 0.011 4.338 4.320 0.012 0.000 0.214 126 A C 2.257 179.842 177.584 0.001 0.000 1.189 126 A CA 0.879 52.916 52.037 -0.000 0.000 0.615 126 A CB -0.414 18.586 19.000 -0.000 0.000 0.830 126 A HN 0.114 nan 8.150 nan 0.000 0.443 127 V N 0.093 120.008 119.914 0.000 0.000 2.871 127 V HA -0.098 4.029 4.120 0.012 0.000 0.256 127 V C 2.845 178.940 176.094 0.001 0.000 1.082 127 V CA 1.312 63.614 62.300 0.002 0.000 1.105 127 V CB -1.093 30.731 31.823 0.002 0.000 0.713 127 V HN 0.558 nan 8.190 nan 0.000 0.473 128 A N 0.408 123.227 122.820 -0.000 0.000 2.076 128 A HA -0.063 4.264 4.320 0.012 0.000 0.220 128 A C 2.346 179.930 177.584 0.001 0.000 1.160 128 A CA 1.829 53.865 52.037 -0.000 0.000 0.653 128 A CB -0.443 18.556 19.000 -0.002 0.000 0.801 128 A HN 0.566 nan 8.150 nan 0.000 0.455 129 A N -0.929 121.892 122.820 0.001 0.000 2.016 129 A HA 0.204 4.531 4.320 0.012 0.000 0.217 129 A C 1.721 179.307 177.584 0.003 0.000 1.162 129 A CA 1.066 53.104 52.037 0.002 0.000 0.662 129 A CB -0.307 18.695 19.000 0.002 0.000 0.812 129 A HN 0.377 nan 8.150 nan 0.000 0.450 130 L N -0.169 121.056 121.223 0.004 0.000 2.478 130 L HA 0.081 4.428 4.340 0.012 0.000 0.223 130 L C 0.722 177.596 176.870 0.006 0.000 1.140 130 L CA 0.960 55.803 54.840 0.005 0.000 0.842 130 L CB -0.644 41.419 42.059 0.007 0.000 0.953 130 L HN 0.293 nan 8.230 nan 0.000 0.452 131 S N -0.572 115.131 115.700 0.005 0.000 3.766 131 S HA -0.087 4.390 4.470 0.012 0.000 0.416 131 S C -1.928 172.676 174.600 0.007 0.000 0.902 131 S CA 0.038 58.241 58.200 0.005 0.000 1.283 131 S CB -1.462 61.741 63.200 0.005 0.000 0.891 131 S HN 0.329 nan 8.310 nan 0.000 0.556 132 P HA 0.428 nan 4.420 nan 0.000 0.297 132 P C 0.487 177.794 177.300 0.010 0.000 1.307 132 P CA -0.417 62.689 63.100 0.010 0.000 0.773 132 P CB 0.835 32.540 31.700 0.008 0.000 1.265 133 D N -1.111 119.298 120.400 0.015 0.000 2.162 133 D HA 0.053 4.700 4.640 0.012 0.000 0.205 133 D C 0.297 176.600 176.300 0.006 0.000 0.964 133 D CA 1.154 55.164 54.000 0.017 0.000 0.847 133 D CB 0.067 40.887 40.800 0.034 0.000 0.988 133 D HN 0.324 nan 8.370 nan 0.000 0.480 134 C N 0.159 119.456 119.300 -0.005 0.000 3.241 134 C HA 0.680 5.147 4.460 0.012 0.000 0.312 134 C C -0.627 174.348 174.990 -0.024 0.000 1.350 134 C CA -1.045 57.960 59.018 -0.021 0.000 1.415 134 C CB 2.471 30.184 27.740 -0.044 0.000 1.770 134 C HN 0.210 nan 8.230 nan 0.000 0.466 135 I N 1.647 122.201 120.570 -0.027 0.000 2.548 135 I HA 0.635 4.812 4.170 0.012 0.000 0.287 135 I C -0.512 175.585 176.117 -0.034 0.000 1.103 135 I CA -0.069 61.215 61.300 -0.026 0.000 1.049 135 I CB 1.213 39.202 38.000 -0.018 0.000 1.232 135 I HN 0.885 nan 8.210 nan 0.000 0.429 136 A N 7.457 130.253 122.820 -0.040 0.000 2.274 136 A HA 0.695 5.022 4.320 0.012 0.000 0.309 136 A C -0.787 176.765 177.584 -0.053 0.000 1.226 136 A CA -0.442 51.567 52.037 -0.046 0.000 0.853 136 A CB 0.994 19.964 19.000 -0.049 0.000 1.146 136 A HN 0.481 nan 8.150 nan 0.000 0.518 137 V N 3.299 123.185 119.914 -0.046 0.000 2.439 137 V HA 0.335 4.462 4.120 0.012 0.000 0.282 137 V C 0.245 176.306 176.094 -0.055 0.000 1.039 137 V CA -0.338 61.934 62.300 -0.047 0.000 0.913 137 V CB 0.874 32.678 31.823 -0.032 0.000 0.983 137 V HN 1.029 nan 8.190 nan 0.000 0.460 157 V N 0.627 120.537 119.914 -0.007 0.000 2.825 157 V HA 0.093 4.220 4.120 0.012 0.000 0.246 157 V C 2.394 178.484 176.094 -0.007 0.000 1.068 157 V CA 2.171 64.466 62.300 -0.008 0.000 1.088 157 V CB 0.409 32.228 31.823 -0.008 0.000 0.733 157 V HN 0.659 nan 8.190 nan 0.000 0.468 158 E N 1.001 121.197 120.200 -0.005 0.000 2.106 158 E HA -0.149 4.208 4.350 0.012 0.000 0.192 158 E C 2.213 178.810 176.600 -0.005 0.000 0.984 158 E CA 1.272 57.669 56.400 -0.004 0.000 0.806 158 E CB -0.265 29.433 29.700 -0.003 0.000 0.750 158 E HN 0.574 nan 8.360 nan 0.000 0.458 159 G N -0.519 108.278 108.800 -0.005 0.000 2.448 159 G HA2 -0.174 3.793 3.960 0.012 0.000 0.218 159 G HA3 -0.174 3.793 3.960 0.012 0.000 0.218 159 G C 1.499 176.396 174.900 -0.006 0.000 1.135 159 G CA 1.055 46.152 45.100 -0.005 0.000 0.784 159 G HN 0.224 nan 8.290 nan 0.000 0.543 160 T N 0.605 115.154 114.554 -0.007 0.000 2.942 160 T HA -0.012 4.345 4.350 0.012 0.000 0.265 160 T C 2.552 177.247 174.700 -0.008 0.000 1.062 160 T CA 0.835 62.929 62.100 -0.009 0.000 1.139 160 T CB 0.041 68.902 68.868 -0.011 0.000 0.883 160 T HN 0.071 nan 8.240 nan 0.000 0.468 161 V N 2.741 122.650 119.914 -0.007 0.000 2.379 161 V HA -0.159 3.968 4.120 0.012 0.000 0.245 161 V C 2.654 178.745 176.094 -0.005 0.000 1.044 161 V CA 1.842 64.138 62.300 -0.007 0.000 1.036 161 V CB -0.635 31.184 31.823 -0.006 0.000 0.664 161 V HN 0.525 nan 8.190 nan 0.000 0.453 162 R N 1.354 121.851 120.500 -0.004 0.000 2.148 162 R HA 0.043 4.390 4.340 0.012 0.000 0.223 162 R C 2.099 178.397 176.300 -0.003 0.000 1.088 162 R CA 1.412 57.510 56.100 -0.003 0.000 0.985 162 R CB -0.563 29.735 30.300 -0.003 0.000 0.880 162 R HN 0.374 nan 8.270 nan 0.000 0.451 163 A N 1.233 124.050 122.820 -0.004 0.000 1.929 163 A HA 0.025 4.352 4.320 0.012 0.000 0.216 163 A C 2.265 179.847 177.584 -0.004 0.000 1.176 163 A CA 1.158 53.192 52.037 -0.004 0.000 0.628 163 A CB -0.240 18.757 19.000 -0.005 0.000 0.816 163 A HN 0.167 nan 8.150 nan 0.000 0.444 164 V N 0.014 119.925 119.914 -0.005 0.000 2.488 164 V HA -0.157 3.970 4.120 0.012 0.000 0.246 164 V C 2.407 178.499 176.094 -0.003 0.000 1.046 164 V CA 2.074 64.371 62.300 -0.004 0.000 1.053 164 V CB -0.549 31.271 31.823 -0.006 0.000 0.679 164 V HN 0.641 nan 8.190 nan 0.000 0.458 165 K N 0.085 120.483 120.400 -0.003 0.000 2.283 165 K HA -0.168 4.159 4.320 0.012 0.000 0.202 165 K C 1.975 178.574 176.600 -0.001 0.000 1.048 165 K CA 1.338 57.624 56.287 -0.002 0.000 0.948 165 K CB 0.028 32.526 32.500 -0.002 0.000 0.742 165 K HN 0.552 nan 8.250 nan 0.000 0.458 166 E N -0.113 120.086 120.200 -0.001 0.000 2.170 166 E HA -0.063 4.294 4.350 0.012 0.000 0.191 166 E C 1.647 178.247 176.600 -0.001 0.000 0.981 166 E CA 0.387 56.786 56.400 -0.001 0.000 0.830 166 E CB 0.269 29.968 29.700 -0.001 0.000 0.775 166 E HN 0.235 nan 8.360 nan 0.000 0.470 167 I N 0.518 121.088 120.570 -0.001 0.000 2.339 167 I HA -0.020 4.157 4.170 0.012 0.000 0.245 167 I C 0.641 176.758 176.117 0.000 0.000 1.096 167 I CA 0.868 62.168 61.300 -0.000 0.000 1.408 167 I CB -0.602 37.397 38.000 -0.001 0.000 1.092 167 I HN -0.060 nan 8.210 nan 0.000 0.423 168 N N 0.203 118.903 118.700 -0.000 0.000 2.500 168 N HA 0.158 4.905 4.740 0.012 0.000 0.291 168 N C 0.276 175.786 175.510 0.000 0.000 1.092 168 N CA -0.207 52.843 53.050 0.000 0.000 0.890 168 N CB 1.492 39.980 38.487 0.001 0.000 1.466 168 N HN -0.217 nan 8.380 nan 0.000 0.507 169 K N 1.490 121.891 120.400 0.001 0.000 2.487 169 K HA 0.177 4.504 4.320 0.012 0.000 0.192 169 K C 0.004 176.604 176.600 0.001 0.000 1.027 169 K CA 0.893 57.180 56.287 0.000 0.000 1.054 169 K CB 0.328 32.829 32.500 0.001 0.000 0.824 169 K HN 0.545 nan 8.250 nan 0.000 0.510 170 D N -0.423 119.978 120.400 0.002 0.000 2.367 170 D HA 0.019 4.666 4.640 0.012 0.000 0.207 170 D C -0.397 175.905 176.300 0.003 0.000 1.034 170 D CA 0.211 54.213 54.000 0.003 0.000 0.861 170 D CB 0.607 41.410 40.800 0.004 0.000 0.943 170 D HN -0.090 nan 8.370 nan 0.000 0.515 171 V N 3.156 123.070 119.914 0.001 0.000 2.406 171 V HA 0.089 4.216 4.120 0.012 0.000 0.272 171 V C 0.504 176.597 176.094 -0.003 0.000 1.043 171 V CA -0.700 61.600 62.300 -0.000 0.000 0.915 171 V CB 1.194 33.016 31.823 -0.001 0.000 0.988 171 V HN 0.039 nan 8.190 nan 0.000 0.466 172 K N 4.119 124.516 120.400 -0.004 0.000 2.144 172 K HA 0.694 5.021 4.320 0.012 0.000 0.270 172 K C -1.023 175.569 176.600 -0.012 0.000 1.005 172 K CA -0.696 55.587 56.287 -0.007 0.000 0.932 172 K CB 1.558 34.054 32.500 -0.007 0.000 1.021 172 K HN 0.309 nan 8.250 nan 0.000 0.462 173 V N 4.140 124.046 119.914 -0.013 0.000 2.427 173 V HA 0.329 4.456 4.120 0.012 0.000 0.286 173 V C -0.172 175.910 176.094 -0.020 0.000 1.034 173 V CA -0.860 61.431 62.300 -0.016 0.000 0.893 173 V CB 0.851 32.666 31.823 -0.013 0.000 0.982 173 V HN 0.628 nan 8.190 nan 0.000 0.452 174 L N 4.018 125.226 121.223 -0.026 0.000 2.346 174 L HA 0.578 4.925 4.340 0.012 0.000 0.274 174 L C -0.347 176.508 176.870 -0.026 0.000 1.007 174 L CA -0.382 54.441 54.840 -0.028 0.000 0.818 174 L CB 1.950 43.986 42.059 -0.040 0.000 1.284 174 L HN 0.665 nan 8.230 nan 0.000 0.424 175 C N 1.853 121.140 119.300 -0.021 0.000 2.273 175 C HA 0.735 5.202 4.460 0.012 0.000 0.328 175 C C 1.011 175.990 174.990 -0.018 0.000 1.275 175 C CA -0.162 58.845 59.018 -0.019 0.000 1.704 175 C CB -0.211 27.520 27.740 -0.014 0.000 2.326 175 C HN 0.987 nan 8.230 nan 0.000 0.517 176 G N 4.164 112.951 108.800 -0.021 0.000 4.637 176 G HA2 0.600 4.567 3.960 0.012 0.000 0.294 176 G HA3 0.600 4.567 3.960 0.012 0.000 0.294 176 G C -0.239 174.652 174.900 -0.014 0.000 1.215 176 G CA 0.467 45.559 45.100 -0.015 0.000 0.943 176 G HN 1.319 nan 8.290 nan 0.000 0.572 177 A N -0.182 122.631 122.820 -0.011 0.000 2.446 177 A HA 0.719 5.046 4.320 0.012 0.000 0.282 177 A C 0.717 178.298 177.584 -0.004 0.000 1.102 177 A CA 0.033 52.064 52.037 -0.009 0.000 0.737 177 A CB 0.726 19.717 19.000 -0.015 0.000 1.212 177 A HN 1.818 nan 8.150 nan 0.000 0.434 178 G N 1.300 110.100 108.800 -0.000 0.000 2.368 178 G HA2 -0.079 3.888 3.960 0.012 0.000 0.290 178 G HA3 -0.079 3.888 3.960 0.012 0.000 0.290 178 G C -0.546 174.353 174.900 -0.001 0.000 1.098 178 G CA 0.472 45.572 45.100 -0.000 0.000 1.073 178 G HN 1.056 nan 8.290 nan 0.000 0.511 179 I N 1.021 121.590 120.570 -0.001 0.000 2.411 179 I HA 0.565 4.742 4.170 0.012 0.000 0.284 179 I C 0.846 176.960 176.117 -0.004 0.000 1.012 179 I CA 0.261 61.560 61.300 -0.002 0.000 1.119 179 I CB 1.791 39.790 38.000 -0.001 0.000 1.261 179 I HN 0.360 nan 8.210 nan 0.000 0.448 180 S N 2.682 118.379 115.700 -0.005 0.000 3.265 180 S HA 0.410 4.887 4.470 0.012 0.000 0.259 180 S C 0.861 175.458 174.600 -0.006 0.000 1.089 180 S CA 0.131 58.326 58.200 -0.008 0.000 0.811 180 S CB -0.087 63.107 63.200 -0.009 0.000 0.858 180 S HN 0.448 nan 8.310 nan 0.000 0.452 181 K N 1.168 121.566 120.400 -0.002 0.000 2.090 181 K HA 0.750 5.077 4.320 0.012 0.000 0.250 181 K C 1.214 177.816 176.600 0.004 0.000 1.004 181 K CA -0.311 55.977 56.287 0.001 0.000 0.919 181 K CB -0.658 31.843 32.500 0.001 0.000 1.045 181 K HN 0.494 nan 8.250 nan 0.000 0.471 182 G N -0.142 108.663 108.800 0.009 0.000 2.598 182 G HA2 -0.103 3.864 3.960 0.012 0.000 0.215 182 G HA3 -0.103 3.864 3.960 0.012 0.000 0.215 182 G C 0.994 175.903 174.900 0.014 0.000 1.131 182 G CA 0.806 45.915 45.100 0.015 0.000 0.785 182 G HN 0.825 nan 8.290 nan 0.000 0.539 183 E N 0.636 120.843 120.200 0.010 0.000 2.299 183 E HA -0.031 4.327 4.350 0.012 0.000 0.193 183 E C 1.238 177.842 176.600 0.006 0.000 0.998 183 E CA 0.360 56.766 56.400 0.009 0.000 0.851 183 E CB 0.105 29.809 29.700 0.007 0.000 0.795 183 E HN 0.311 nan 8.360 nan 0.000 0.492 184 D N 0.799 121.202 120.400 0.004 0.000 2.224 184 D HA -0.075 4.572 4.640 0.012 0.000 0.205 184 D C 2.046 178.346 176.300 0.001 0.000 0.965 184 D CA 0.677 54.678 54.000 0.002 0.000 0.852 184 D CB 0.311 41.111 40.800 0.000 0.000 0.947 184 D HN 0.041 nan 8.370 nan 0.000 0.494 185 V N 1.169 121.085 119.914 0.003 0.000 2.488 185 V HA -0.104 4.023 4.120 0.012 0.000 0.246 185 V C 2.413 178.509 176.094 0.003 0.000 1.046 185 V CA 0.939 63.240 62.300 0.001 0.000 1.053 185 V CB -0.252 31.572 31.823 0.001 0.000 0.679 185 V HN 0.057 nan 8.190 nan 0.000 0.458 186 K N 0.965 121.369 120.400 0.007 0.000 2.103 186 K HA -0.045 4.282 4.320 0.012 0.000 0.204 186 K C 2.079 178.683 176.600 0.006 0.000 1.052 186 K CA 1.569 57.861 56.287 0.009 0.000 0.945 186 K CB -0.233 32.276 32.500 0.014 0.000 0.722 186 K HN 0.424 nan 8.250 nan 0.000 0.443 187 A N 0.541 123.364 122.820 0.004 0.000 2.067 187 A HA 0.068 4.395 4.320 0.012 0.000 0.217 187 A C 2.202 179.786 177.584 0.000 0.000 1.156 187 A CA 1.434 53.473 52.037 0.003 0.000 0.683 187 A CB -0.290 18.712 19.000 0.002 0.000 0.808 187 A HN 0.368 nan 8.150 nan 0.000 0.455 188 A N 0.407 123.227 122.820 -0.001 0.000 1.874 188 A HA 0.131 4.458 4.320 0.012 0.000 0.214 188 A C 1.971 179.553 177.584 -0.003 0.000 1.189 188 A CA 1.389 53.424 52.037 -0.003 0.000 0.615 188 A CB -0.640 18.357 19.000 -0.005 0.000 0.830 188 A HN 0.930 nan 8.150 nan 0.000 0.443 189 L N -2.520 118.702 121.223 -0.003 0.000 2.478 189 L HA 0.137 4.484 4.340 0.012 0.000 0.223 189 L C 0.841 177.711 176.870 -0.001 0.000 1.140 189 L CA 1.633 56.471 54.840 -0.003 0.000 0.842 189 L CB -0.569 41.489 42.059 -0.003 0.000 0.953 189 L HN 0.055 nan 8.230 nan 0.000 0.452 190 D N 0.454 120.855 120.400 0.001 0.000 2.355 190 D HA 0.082 4.729 4.640 0.012 0.000 0.218 190 D C 1.845 178.145 176.300 0.000 0.000 1.004 190 D CA 0.868 54.869 54.000 0.002 0.000 0.880 190 D CB 0.293 41.095 40.800 0.003 0.000 0.911 190 D HN 0.464 nan 8.370 nan 0.000 0.528 191 L N -1.029 120.193 121.223 -0.001 0.000 2.640 191 L HA 0.285 4.632 4.340 0.012 0.000 0.230 191 L C 1.433 178.301 176.870 -0.003 0.000 1.123 191 L CA 0.198 55.037 54.840 -0.002 0.000 0.900 191 L CB 0.560 42.617 42.059 -0.003 0.000 1.146 191 L HN 0.056 nan 8.230 nan 0.000 0.484 192 G N -0.155 108.643 108.800 -0.003 0.000 2.229 192 G HA2 -0.167 3.800 3.960 0.012 0.000 0.189 192 G HA3 -0.167 3.800 3.960 0.012 0.000 0.189 192 G C 0.352 175.248 174.900 -0.005 0.000 1.000 192 G CA -0.188 44.910 45.100 -0.003 0.000 0.663 192 G HN 0.370 nan 8.290 nan 0.000 0.493 193 A N 0.205 123.021 122.820 -0.006 0.000 2.407 193 A HA 0.693 5.020 4.320 0.012 0.000 0.248 193 A C 0.735 178.314 177.584 -0.008 0.000 1.082 193 A CA 0.685 52.717 52.037 -0.009 0.000 0.785 193 A CB 0.341 19.335 19.000 -0.010 0.000 1.020 193 A HN 0.376 nan 8.150 nan 0.000 0.489 194 E N 0.373 120.567 120.200 -0.011 0.000 2.603 194 E HA 0.373 4.730 4.350 0.012 0.000 0.211 194 E C 0.412 177.004 176.600 -0.013 0.000 0.995 194 E CA 0.318 56.712 56.400 -0.010 0.000 0.990 194 E CB 0.780 30.475 29.700 -0.008 0.000 1.036 194 E HN 0.901 nan 8.360 nan 0.000 0.475 195 G N -0.083 108.707 108.800 -0.016 0.000 2.451 195 G HA2 0.395 4.362 3.960 0.012 0.000 0.292 195 G HA3 0.395 4.362 3.960 0.012 0.000 0.292 195 G C -1.664 173.224 174.900 -0.020 0.000 1.427 195 G CA -0.551 44.538 45.100 -0.019 0.000 0.792 195 G HN -0.035 nan 8.290 nan 0.000 0.498 196 V N 0.241 120.143 119.914 -0.020 0.000 2.760 196 V HA 0.721 4.848 4.120 0.012 0.000 0.309 196 V C -0.678 175.407 176.094 -0.015 0.000 1.077 196 V CA -0.701 61.590 62.300 -0.015 0.000 0.910 196 V CB 1.912 33.730 31.823 -0.009 0.000 1.008 196 V HN 0.815 nan 8.190 nan 0.000 0.424 197 L N 6.049 127.266 121.223 -0.010 0.000 2.376 197 L HA 0.817 5.164 4.340 0.012 0.000 0.275 197 L C -1.478 175.406 176.870 0.023 0.000 0.987 197 L CA -0.451 54.389 54.840 0.002 0.000 0.828 197 L CB 1.517 43.572 42.059 -0.007 0.000 1.249 197 L HN 0.706 nan 8.230 nan 0.000 0.409 198 L N 3.379 124.623 121.223 0.035 0.000 2.397 198 L HA 1.033 5.380 4.340 0.012 0.000 0.251 198 L C -0.366 176.534 176.870 0.051 0.000 1.064 198 L CA -0.133 54.730 54.840 0.039 0.000 0.859 198 L CB 1.132 43.199 42.059 0.013 0.000 1.468 198 L HN 0.493 nan 8.230 nan 0.000 0.411 199 A N -0.034 122.807 122.820 0.035 0.000 1.758 199 A HA 0.396 4.723 4.320 0.012 0.000 0.172 199 A C 1.694 179.199 177.584 -0.130 0.000 1.924 199 A CA 0.874 52.921 52.037 0.016 0.000 1.449 199 A CB -0.892 18.191 19.000 0.139 0.000 1.075 199 A HN 1.058 nan 8.150 nan 0.000 0.777 200 S N 0.531 116.123 115.700 -0.181 0.000 2.389 200 S HA -0.157 4.320 4.470 0.012 0.000 0.229 200 S C 2.135 176.593 174.600 -0.236 0.000 1.048 200 S CA 2.305 60.288 58.200 -0.360 0.000 1.117 200 S CB -1.790 61.284 63.200 -0.210 0.000 1.020 200 S HN 1.646 nan 8.310 nan 0.000 0.430 201 G N 0.846 109.570 108.800 -0.127 0.000 2.681 201 G HA2 -0.222 3.745 3.960 0.012 0.000 0.224 201 G HA3 -0.222 3.745 3.960 0.012 0.000 0.224 201 G C 1.339 176.177 174.900 -0.103 0.000 1.100 201 G CA 1.580 46.625 45.100 -0.093 0.000 0.743 201 G HN 0.617 nan 8.290 nan 0.000 0.612 202 V N -0.616 119.223 119.914 -0.125 0.000 2.922 202 V HA 0.029 4.156 4.120 0.012 0.000 0.242 202 V C 2.768 178.756 176.094 -0.176 0.000 1.094 202 V CA 0.777 63.004 62.300 -0.121 0.000 1.106 202 V CB 0.578 32.347 31.823 -0.090 0.000 0.799 202 V HN 0.218 nan 8.190 nan 0.000 0.474 203 V N 1.859 121.617 119.914 -0.260 0.000 2.427 203 V HA -0.243 3.884 4.120 0.012 0.000 0.248 203 V C 2.452 178.385 176.094 -0.267 0.000 1.051 203 V CA 2.409 64.515 62.300 -0.324 0.000 1.048 203 V CB -0.910 30.635 31.823 -0.464 0.000 0.666 203 V HN 0.763 nan 8.190 nan 0.000 0.456 204 K N 2.295 122.535 120.400 -0.265 0.000 1.980 204 K HA 0.155 4.482 4.320 0.012 0.000 0.208 204 K C 1.276 177.802 176.600 -0.123 0.000 1.043 204 K CA 0.951 57.123 56.287 -0.191 0.000 0.938 204 K CB -0.929 31.463 32.500 -0.181 0.000 0.724 204 K HN 0.278 nan 8.250 nan 0.000 0.438 205 A N 1.975 124.731 122.820 -0.107 0.000 2.587 205 A HA -0.194 4.133 4.320 0.012 0.000 0.243 205 A C 0.777 178.324 177.584 -0.061 0.000 0.998 205 A CA 0.868 52.861 52.037 -0.074 0.000 0.872 205 A CB -0.055 18.904 19.000 -0.067 0.000 0.859 205 A HN 0.520 nan 8.150 nan 0.000 0.458 206 K N 1.217 121.590 120.400 -0.045 0.000 1.967 206 K HA -0.105 4.222 4.320 0.012 0.000 0.212 206 K C 0.800 177.381 176.600 -0.032 0.000 1.044 206 K CA 1.299 57.565 56.287 -0.035 0.000 0.942 206 K CB -0.114 32.370 32.500 -0.026 0.000 0.726 206 K HN 0.783 nan 8.250 nan 0.000 0.440 207 N N 1.678 120.361 118.700 -0.027 0.000 2.663 207 N HA 0.015 4.762 4.740 0.012 0.000 0.250 207 N C 0.691 176.185 175.510 -0.026 0.000 1.129 207 N CA 0.032 53.069 53.050 -0.021 0.000 0.995 207 N CB 0.878 39.356 38.487 -0.014 0.000 1.324 207 N HN -0.114 nan 8.380 nan 0.000 0.512 208 V N 2.404 122.299 119.914 -0.032 0.000 2.469 208 V HA -0.209 3.918 4.120 0.012 0.000 0.251 208 V C 2.254 178.334 176.094 -0.023 0.000 1.064 208 V CA 1.617 63.894 62.300 -0.039 0.000 1.066 208 V CB -0.450 31.344 31.823 -0.049 0.000 0.667 208 V HN 0.653 nan 8.190 nan 0.000 0.461 209 E N 0.136 120.329 120.200 -0.012 0.000 2.072 209 E HA -0.252 4.105 4.350 0.012 0.000 0.191 209 E C 2.121 178.724 176.600 0.004 0.000 0.985 209 E CA 1.317 57.717 56.400 -0.000 0.000 0.801 209 E CB 0.047 29.749 29.700 0.004 0.000 0.750 209 E HN 0.582 nan 8.360 nan 0.000 0.452 210 E N -0.070 120.130 120.200 -0.000 0.000 2.285 210 E HA -0.019 4.338 4.350 0.012 0.000 0.194 210 E C 1.551 178.152 176.600 0.000 0.000 0.997 210 E CA 0.854 57.256 56.400 0.004 0.000 0.845 210 E CB -0.046 29.655 29.700 0.000 0.000 0.782 210 E HN 0.361 nan 8.360 nan 0.000 0.491 211 A N 0.338 123.152 122.820 -0.010 0.000 1.930 211 A HA -0.109 4.218 4.320 0.012 0.000 0.217 211 A C 2.105 179.683 177.584 -0.009 0.000 1.175 211 A CA 0.964 52.992 52.037 -0.016 0.000 0.627 211 A CB -0.422 18.558 19.000 -0.033 0.000 0.815 211 A HN 0.221 nan 8.150 nan 0.000 0.443 212 I N -1.302 119.265 120.570 -0.005 0.000 2.500 212 I HA -0.142 4.036 4.170 0.012 0.000 0.252 212 I C 2.572 178.696 176.117 0.012 0.000 1.142 212 I CA 0.738 62.039 61.300 0.001 0.000 1.451 212 I CB -0.297 37.705 38.000 0.003 0.000 1.093 212 I HN 0.244 nan 8.210 nan 0.000 0.430 213 R N 0.537 121.050 120.500 0.022 0.000 2.189 213 R HA -0.159 4.188 4.340 0.012 0.000 0.218 213 R C 2.086 178.413 176.300 0.045 0.000 1.074 213 R CA 0.920 57.047 56.100 0.045 0.000 0.991 213 R CB -0.123 30.210 30.300 0.054 0.000 0.883 213 R HN 0.244 nan 8.270 nan 0.000 0.457 214 E N 1.213 121.428 120.200 0.026 0.000 2.107 214 E HA -0.104 4.254 4.350 0.012 0.000 0.191 214 E C 1.721 178.334 176.600 0.021 0.000 0.982 214 E CA 1.058 57.471 56.400 0.022 0.000 0.809 214 E CB -0.058 29.648 29.700 0.009 0.000 0.756 214 E HN 0.221 nan 8.360 nan 0.000 0.459 215 L N 0.791 122.022 121.223 0.014 0.000 2.007 215 L HA 0.039 4.386 4.340 0.012 0.000 0.205 215 L C 1.320 178.199 176.870 0.013 0.000 1.073 215 L CA 0.542 55.387 54.840 0.010 0.000 0.744 215 L CB -1.001 41.059 42.059 0.002 0.000 0.898 215 L HN 0.168 nan 8.230 nan 0.000 0.435 216 I N -1.674 118.903 120.570 0.011 0.000 3.224 216 I HA -0.194 3.983 4.170 0.012 0.000 0.306 216 I C 1.509 177.637 176.117 0.018 0.000 1.231 216 I CA 0.217 61.516 61.300 -0.002 0.000 1.421 216 I CB 0.077 38.062 38.000 -0.026 0.000 1.315 216 I HN 0.068 nan 8.210 nan 0.000 0.581 217 K N 3.240 123.641 120.400 0.002 0.000 2.107 217 K HA 0.402 4.729 4.320 0.012 0.000 0.211 217 K C 0.213 176.917 176.600 0.172 0.000 1.024 217 K CA 0.333 56.657 56.287 0.060 0.000 0.953 217 K CB -0.108 32.419 32.500 0.045 0.000 0.831 217 K HN 0.826 nan 8.250 nan 0.000 0.454 218 F N 0.000 119.952 119.950 0.003 0.000 2.286 218 F HA 0.000 4.534 4.527 0.012 0.000 0.279 218 F CA 0.000 58.002 58.000 0.003 0.000 1.383 218 F CB 0.000 39.001 39.000 0.002 0.000 1.145 218 F HN 0.000 nan 8.300 nan 0.000 0.574