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 1g2q_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPIASYAQEL KLALHQYPNF PSEGILFEDF LPIFRNPGLF QKLIDAFKLH DATA SEQUENCE LEEAFPEVKI DYIVGLESRG FLFGPTLALA LGVGFVPVRK AGKLPGECFK DATA SEQUENCE ATYEKEYGSD LFEIQKNAIP AGSNVIIVDD IIATGGSAAA AGELVEQLEA DATA SEQUENCE NLLEYNFVME LDFLKGRSKL NAPVFTLL 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 0.000 176.212 176.300 -0.147 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 2 P HA -0.260 nan 4.420 nan 0.000 0.246 2 P C 1.519 178.569 177.300 -0.416 0.000 0.762 2 P CA 2.291 65.188 63.100 -0.339 0.000 1.095 2 P CB -0.079 31.503 31.700 -0.196 0.000 0.775 3 I N -1.926 118.536 120.570 -0.180 0.000 2.226 3 I HA -0.282 4.003 4.170 0.192 0.000 0.245 3 I C 2.336 178.437 176.117 -0.027 0.000 1.100 3 I CA 1.760 63.033 61.300 -0.045 0.000 1.374 3 I CB -0.798 37.237 38.000 0.057 0.000 1.057 3 I HN 0.026 nan 8.210 nan 0.000 0.413 4 A N -0.381 122.412 122.820 -0.044 0.000 1.972 4 A HA -0.220 4.215 4.320 0.192 0.000 0.219 4 A C 2.480 180.040 177.584 -0.041 0.000 1.169 4 A CA 2.083 54.104 52.037 -0.026 0.000 0.635 4 A CB -0.658 18.326 19.000 -0.025 0.000 0.810 4 A HN 0.400 nan 8.150 nan 0.000 0.446 5 S N -1.575 114.060 115.700 -0.108 0.000 2.368 5 S HA -0.143 4.443 4.470 0.192 0.000 0.224 5 S C 1.864 176.482 174.600 0.030 0.000 1.029 5 S CA 1.311 59.458 58.200 -0.090 0.000 0.988 5 S CB -0.515 62.571 63.200 -0.190 0.000 0.838 5 S HN 0.694 nan 8.310 nan 0.000 0.462 6 Y N 1.099 121.387 120.300 -0.020 0.000 2.200 6 Y HA -0.053 4.615 4.550 0.196 0.000 0.290 6 Y C 2.874 178.744 175.900 -0.050 0.000 1.137 6 Y CA 0.357 58.438 58.100 -0.031 0.000 1.163 6 Y CB -0.412 38.029 38.460 -0.032 0.000 0.988 6 Y HN 0.404 nan 8.280 nan 0.000 0.518 7 A N 0.186 123.071 122.820 0.108 0.000 1.908 7 A HA -0.325 4.111 4.320 0.192 0.000 0.218 7 A C 2.024 179.610 177.584 0.005 0.000 1.181 7 A CA 2.084 54.130 52.037 0.015 0.000 0.627 7 A CB -0.817 18.176 19.000 -0.012 0.000 0.818 7 A HN 0.461 nan 8.150 nan 0.000 0.445 8 Q N -0.050 119.759 119.800 0.015 0.000 2.020 8 Q HA -0.209 4.247 4.340 0.192 0.000 0.202 8 Q C 1.976 177.981 176.000 0.009 0.000 0.982 8 Q CA 2.393 58.198 55.803 0.004 0.000 0.838 8 Q CB -0.390 28.350 28.738 0.003 0.000 0.899 8 Q HN 0.737 nan 8.270 nan 0.000 0.423 9 E N -0.676 119.543 120.200 0.032 0.000 2.110 9 E HA -0.165 4.300 4.350 0.192 0.000 0.193 9 E C 1.938 178.539 176.600 0.002 0.000 0.988 9 E CA 1.151 57.566 56.400 0.025 0.000 0.804 9 E CB -0.111 29.621 29.700 0.053 0.000 0.745 9 E HN 0.438 nan 8.360 nan 0.000 0.458 10 L N 0.709 121.929 121.223 -0.004 0.000 2.056 10 L HA -0.171 4.285 4.340 0.192 0.000 0.207 10 L C 2.712 179.567 176.870 -0.024 0.000 1.078 10 L CA 1.250 56.072 54.840 -0.032 0.000 0.749 10 L CB -0.433 41.595 42.059 -0.052 0.000 0.901 10 L HN 0.082 nan 8.230 nan 0.000 0.433 11 K N 0.960 121.346 120.400 -0.023 0.000 2.063 11 K HA -0.187 4.249 4.320 0.192 0.000 0.208 11 K C 2.041 178.627 176.600 -0.024 0.000 1.048 11 K CA 1.426 57.697 56.287 -0.027 0.000 0.928 11 K CB -0.138 32.342 32.500 -0.032 0.000 0.713 11 K HN 0.278 nan 8.250 nan 0.000 0.442 12 L N 0.262 121.473 121.223 -0.020 0.000 2.362 12 L HA -0.067 4.388 4.340 0.192 0.000 0.219 12 L C 2.267 179.128 176.870 -0.015 0.000 1.134 12 L CA 0.712 55.540 54.840 -0.020 0.000 0.807 12 L CB -0.285 41.765 42.059 -0.014 0.000 0.927 12 L HN 0.264 nan 8.230 nan 0.000 0.447 13 A N -0.374 122.441 122.820 -0.009 0.000 2.195 13 A HA 0.223 4.658 4.320 0.192 0.000 0.210 13 A C 1.094 178.696 177.584 0.030 0.000 1.165 13 A CA -0.161 51.878 52.037 0.003 0.000 0.806 13 A CB -0.090 18.901 19.000 -0.015 0.000 0.847 13 A HN 0.212 nan 8.150 nan 0.000 0.482 14 L N 0.435 121.673 121.223 0.025 0.000 2.452 14 L HA 0.175 4.631 4.340 0.192 0.000 0.267 14 L C 0.541 177.438 176.870 0.045 0.000 1.188 14 L CA -0.198 54.678 54.840 0.061 0.000 0.821 14 L CB 0.283 42.359 42.059 0.028 0.000 1.102 14 L HN 0.348 nan 8.230 nan 0.000 0.470 15 H N 3.092 122.169 119.070 0.011 0.000 2.505 15 H HA 0.210 4.881 4.556 0.191 0.000 0.338 15 H C -1.019 174.197 175.328 -0.186 0.000 1.057 15 H CA -0.609 55.368 56.048 -0.119 0.000 1.202 15 H CB 1.666 31.337 29.762 -0.152 0.000 1.466 15 H HN 0.607 nan 8.280 nan 0.000 0.499 16 Q N 4.631 124.110 119.800 -0.534 0.000 2.286 16 Q HA 0.170 4.625 4.340 0.192 0.000 0.257 16 Q C -1.430 174.405 176.000 -0.274 0.000 0.941 16 Q CA -0.458 55.192 55.803 -0.256 0.000 0.912 16 Q CB 0.534 29.139 28.738 -0.221 0.000 1.192 16 Q HN 0.590 nan 8.270 nan 0.000 0.410 17 Y N 5.131 125.563 120.300 0.219 0.000 2.426 17 Y HA 0.333 4.998 4.550 0.191 0.000 0.325 17 Y C -2.145 173.876 175.900 0.201 0.000 0.989 17 Y CA -2.327 55.897 58.100 0.208 0.000 1.284 17 Y CB 1.562 40.106 38.460 0.140 0.000 1.104 17 Y HN 0.637 nan 8.280 nan 0.000 0.481 18 P HA 0.016 nan 4.420 nan 0.000 0.269 18 P C -0.394 177.023 177.300 0.195 0.000 1.215 18 P CA 0.158 63.365 63.100 0.178 0.000 0.780 18 P CB 0.472 32.235 31.700 0.106 0.000 0.898 19 N N -0.268 118.512 118.700 0.133 0.000 2.725 19 N HA -0.238 4.618 4.740 0.192 0.000 0.251 19 N C -0.850 174.734 175.510 0.124 0.000 1.031 19 N CA 1.001 54.103 53.050 0.087 0.000 0.720 19 N CB -1.631 36.896 38.487 0.068 0.000 0.930 19 N HN 0.397 nan 8.380 nan 0.000 0.543 20 F N 0.445 120.372 119.950 -0.038 0.000 2.581 20 F HA 0.424 5.063 4.527 0.187 0.000 0.311 20 F C -2.099 173.570 175.800 -0.218 0.000 1.113 20 F CA -1.876 56.040 58.000 -0.141 0.000 0.935 20 F CB 1.910 40.811 39.000 -0.166 0.000 1.232 20 F HN -0.247 nan 8.300 nan 0.000 0.445 21 P HA 0.102 nan 4.420 nan 0.000 0.249 21 P C -0.627 176.309 177.300 -0.606 0.000 1.229 21 P CA 0.522 62.792 63.100 -1.384 0.000 0.788 21 P CB 0.558 31.580 31.700 -1.129 0.000 1.072 22 S N -0.641 114.821 115.700 -0.396 0.000 2.595 22 S HA 0.240 4.826 4.470 0.192 0.000 0.281 22 S C -0.622 173.894 174.600 -0.139 0.000 1.117 22 S CA -0.732 57.334 58.200 -0.223 0.000 0.873 22 S CB 2.024 65.107 63.200 -0.195 0.000 1.108 22 S HN -0.006 nan 8.310 nan 0.000 0.477 23 E N 0.141 120.294 120.200 -0.079 0.000 2.452 23 E HA 0.296 4.761 4.350 0.192 0.000 0.261 23 E C 1.169 177.743 176.600 -0.044 0.000 0.987 23 E CA 1.195 57.571 56.400 -0.039 0.000 0.926 23 E CB 0.049 29.735 29.700 -0.022 0.000 0.934 23 E HN 0.959 nan 8.360 nan 0.000 0.452 24 G N 3.992 112.779 108.800 -0.021 0.000 2.253 24 G HA2 -0.282 3.793 3.960 0.192 0.000 0.251 24 G HA3 -0.282 3.793 3.960 0.192 0.000 0.251 24 G C 0.309 175.192 174.900 -0.029 0.000 0.998 24 G CA 0.207 45.296 45.100 -0.019 0.000 0.621 24 G HN 0.561 nan 8.290 nan 0.000 0.524 25 I N 1.441 121.970 120.570 -0.068 0.000 2.352 25 I HA 0.394 4.679 4.170 0.192 0.000 0.290 25 I C 0.253 176.386 176.117 0.027 0.000 1.036 25 I CA -0.804 60.436 61.300 -0.101 0.000 1.336 25 I CB 1.371 39.158 38.000 -0.354 0.000 1.407 25 I HN 0.071 nan 8.210 nan 0.000 0.497 26 L N 8.534 129.795 121.223 0.062 0.000 2.302 26 L HA 0.334 4.789 4.340 0.192 0.000 0.285 26 L C -0.598 176.388 176.870 0.193 0.000 1.090 26 L CA 0.135 55.048 54.840 0.121 0.000 0.866 26 L CB -0.125 41.972 42.059 0.065 0.000 1.244 26 L HN 0.300 nan 8.230 nan 0.000 0.435 27 F N 3.967 124.011 119.950 0.157 0.000 2.389 27 F HA 0.446 5.084 4.527 0.184 0.000 0.337 27 F C 0.323 176.261 175.800 0.229 0.000 1.112 27 F CA 0.003 58.152 58.000 0.248 0.000 1.192 27 F CB 0.775 40.029 39.000 0.423 0.000 1.185 27 F HN 0.410 nan 8.300 nan 0.000 0.552 28 E N 3.320 123.288 120.200 -0.386 0.000 2.218 28 E HA 0.122 4.587 4.350 0.192 0.000 0.263 28 E C -1.621 174.867 176.600 -0.187 0.000 0.879 28 E CA -0.684 55.627 56.400 -0.147 0.000 0.762 28 E CB 1.623 31.232 29.700 -0.151 0.000 1.166 28 E HN 0.472 nan 8.360 nan 0.000 0.415 29 D N 2.557 123.135 120.400 0.296 0.000 2.313 29 D HA 0.083 4.838 4.640 0.192 0.000 0.239 29 D C 0.616 177.175 176.300 0.431 0.000 1.142 29 D CA -0.507 53.791 54.000 0.497 0.000 0.847 29 D CB 0.207 41.421 40.800 0.690 0.000 1.082 29 D HN 0.508 nan 8.370 nan 0.000 0.480 30 F N 2.469 122.526 119.950 0.177 0.000 2.765 30 F HA 0.182 4.812 4.527 0.171 0.000 0.302 30 F C 1.018 176.941 175.800 0.205 0.000 1.111 30 F CA -0.504 57.575 58.000 0.133 0.000 1.359 30 F CB -0.007 39.057 39.000 0.106 0.000 1.097 30 F HN 0.211 nan 8.300 nan 0.000 0.577 31 L N 1.172 122.614 121.223 0.365 0.000 2.129 31 L HA -0.114 4.341 4.340 0.192 0.000 0.212 31 L C -0.621 176.305 176.870 0.093 0.000 1.087 31 L CA 1.196 56.138 54.840 0.170 0.000 0.757 31 L CB -1.983 40.193 42.059 0.194 0.000 0.896 31 L HN 0.139 nan 8.230 nan 0.000 0.434 32 P HA -0.172 nan 4.420 nan 0.000 0.219 32 P C 1.741 178.998 177.300 -0.072 0.000 1.146 32 P CA 1.343 64.459 63.100 0.027 0.000 0.808 32 P CB 0.043 31.779 31.700 0.061 0.000 0.779 33 I N -2.163 118.284 120.570 -0.205 0.000 2.226 33 I HA -0.243 4.043 4.170 0.192 0.000 0.245 33 I C 1.705 177.505 176.117 -0.528 0.000 1.100 33 I CA 1.528 62.586 61.300 -0.403 0.000 1.374 33 I CB -0.570 37.053 38.000 -0.629 0.000 1.057 33 I HN -0.097 nan 8.210 nan 0.000 0.413 34 F N 0.544 120.268 119.950 -0.377 0.000 2.502 34 F HA -0.020 4.663 4.527 0.261 0.000 0.298 34 F C 2.400 178.082 175.800 -0.197 0.000 1.111 34 F CA 0.598 58.305 58.000 -0.488 0.000 1.445 34 F CB -0.446 38.167 39.000 -0.645 0.000 1.081 34 F HN -0.115 nan 8.300 nan 0.000 0.558 35 R N 0.024 120.533 120.500 0.015 0.000 2.189 35 R HA -0.060 4.395 4.340 0.192 0.000 0.218 35 R C 0.351 176.674 176.300 0.039 0.000 1.074 35 R CA 0.665 56.786 56.100 0.035 0.000 0.991 35 R CB -0.398 29.918 30.300 0.025 0.000 0.883 35 R HN 0.265 nan 8.270 nan 0.000 0.457 36 N N 0.690 119.405 118.700 0.024 0.000 2.483 36 N HA 0.141 4.996 4.740 0.192 0.000 0.267 36 N C -1.981 173.573 175.510 0.072 0.000 0.998 36 N CA -1.959 51.112 53.050 0.035 0.000 0.918 36 N CB 1.639 40.130 38.487 0.006 0.000 1.215 36 N HN -0.235 nan 8.380 nan 0.000 0.500 37 P HA -0.123 nan 4.420 nan 0.000 0.218 37 P C 1.229 178.560 177.300 0.052 0.000 1.148 37 P CA 1.132 64.300 63.100 0.113 0.000 0.822 37 P CB 0.190 31.932 31.700 0.071 0.000 0.784 38 G N 0.460 109.273 108.800 0.021 0.000 2.418 38 G HA2 -0.189 3.886 3.960 0.192 0.000 0.217 38 G HA3 -0.189 3.886 3.960 0.192 0.000 0.217 38 G C 1.706 176.585 174.900 -0.036 0.000 1.158 38 G CA 0.501 45.593 45.100 -0.012 0.000 0.771 38 G HN 0.239 nan 8.290 nan 0.000 0.545 39 L N -0.778 120.431 121.223 -0.023 0.000 2.072 39 L HA 0.112 4.568 4.340 0.192 0.000 0.205 39 L C 2.556 179.401 176.870 -0.042 0.000 1.079 39 L CA 0.652 55.456 54.840 -0.061 0.000 0.752 39 L CB -0.477 41.534 42.059 -0.081 0.000 0.906 39 L HN 0.259 nan 8.230 nan 0.000 0.436 40 F N 0.913 120.740 119.950 -0.205 0.000 2.126 40 F HA -0.331 4.300 4.527 0.173 0.000 0.299 40 F C 2.670 178.386 175.800 -0.139 0.000 1.096 40 F CA 1.278 59.148 58.000 -0.216 0.000 1.255 40 F CB 0.109 39.046 39.000 -0.106 0.000 0.997 40 F HN 0.162 nan 8.300 nan 0.000 0.479 41 Q N 0.409 120.181 119.800 -0.046 0.000 2.096 41 Q HA -0.254 4.202 4.340 0.192 0.000 0.204 41 Q C 1.996 177.861 176.000 -0.225 0.000 0.982 41 Q CA 1.933 57.633 55.803 -0.171 0.000 0.850 41 Q CB -0.145 28.505 28.738 -0.148 0.000 0.901 41 Q HN 0.443 nan 8.270 nan 0.000 0.422 42 K N 0.133 120.352 120.400 -0.302 0.000 2.148 42 K HA -0.128 4.307 4.320 0.192 0.000 0.204 42 K C 2.009 178.402 176.600 -0.345 0.000 1.050 42 K CA 0.657 56.578 56.287 -0.610 0.000 0.942 42 K CB -0.097 32.050 32.500 -0.590 0.000 0.724 42 K HN 0.088 nan 8.250 nan 0.000 0.446 43 L N 1.433 122.582 121.223 -0.124 0.000 2.017 43 L HA -0.162 4.293 4.340 0.192 0.000 0.208 43 L C 1.922 178.887 176.870 0.158 0.000 1.073 43 L CA 1.538 56.372 54.840 -0.009 0.000 0.745 43 L CB -0.246 41.837 42.059 0.039 0.000 0.894 43 L HN 0.066 nan 8.230 nan 0.000 0.432 44 I N -0.303 120.377 120.570 0.183 0.000 2.202 44 I HA -0.242 4.043 4.170 0.192 0.000 0.242 44 I C 2.186 178.414 176.117 0.185 0.000 1.091 44 I CA 1.247 62.696 61.300 0.249 0.000 1.368 44 I CB -1.518 36.536 38.000 0.090 0.000 1.058 44 I HN 0.318 nan 8.210 nan 0.000 0.410 45 D N 1.031 121.452 120.400 0.036 0.000 2.178 45 D HA -0.107 4.649 4.640 0.192 0.000 0.201 45 D C 2.251 178.667 176.300 0.194 0.000 0.980 45 D CA 1.447 55.493 54.000 0.076 0.000 0.842 45 D CB 0.143 40.926 40.800 -0.028 0.000 0.948 45 D HN 0.301 nan 8.370 nan 0.000 0.472 46 A N 0.171 123.086 122.820 0.157 0.000 1.877 46 A HA -0.143 4.293 4.320 0.192 0.000 0.216 46 A C 2.130 179.810 177.584 0.160 0.000 1.186 46 A CA 0.963 53.110 52.037 0.184 0.000 0.620 46 A CB -1.036 17.979 19.000 0.024 0.000 0.822 46 A HN 0.184 nan 8.150 nan 0.000 0.443 47 F N -0.088 120.020 119.950 0.264 0.000 2.186 47 F HA -0.105 4.543 4.527 0.201 0.000 0.299 47 F C 2.354 178.295 175.800 0.234 0.000 1.090 47 F CA 1.646 59.828 58.000 0.304 0.000 1.307 47 F CB -0.000 39.207 39.000 0.345 0.000 1.019 47 F HN 0.181 nan 8.300 nan 0.000 0.489 48 K N 0.978 121.595 120.400 0.362 0.000 2.026 48 K HA -0.176 4.259 4.320 0.192 0.000 0.208 48 K C 1.991 178.688 176.600 0.161 0.000 1.048 48 K CA 1.356 57.778 56.287 0.226 0.000 0.929 48 K CB -0.330 32.271 32.500 0.168 0.000 0.713 48 K HN 0.255 nan 8.250 nan 0.000 0.439 49 L N 0.332 121.651 121.223 0.159 0.000 2.083 49 L HA -0.226 4.229 4.340 0.192 0.000 0.209 49 L C 2.864 179.760 176.870 0.043 0.000 1.083 49 L CA 1.500 56.398 54.840 0.097 0.000 0.752 49 L CB -0.778 41.348 42.059 0.112 0.000 0.899 49 L HN 0.474 nan 8.230 nan 0.000 0.433 50 H N 0.783 119.841 119.070 -0.020 0.000 2.321 50 H HA -0.158 4.513 4.556 0.191 0.000 0.300 50 H C 2.269 177.527 175.328 -0.116 0.000 1.087 50 H CA 1.686 57.614 56.048 -0.200 0.000 1.319 50 H CB 0.084 29.539 29.762 -0.512 0.000 1.379 50 H HN 0.284 nan 8.280 nan 0.000 0.501 51 L N 0.620 121.760 121.223 -0.138 0.000 2.141 51 L HA -0.132 4.323 4.340 0.192 0.000 0.209 51 L C 2.542 179.409 176.870 -0.005 0.000 1.094 51 L CA 1.185 56.005 54.840 -0.032 0.000 0.763 51 L CB -0.292 41.861 42.059 0.158 0.000 0.908 51 L HN 0.357 nan 8.230 nan 0.000 0.437 52 E N -0.047 120.140 120.200 -0.021 0.000 2.204 52 E HA -0.183 4.282 4.350 0.192 0.000 0.194 52 E C 1.855 178.411 176.600 -0.072 0.000 0.989 52 E CA 0.896 57.288 56.400 -0.013 0.000 0.824 52 E CB 0.078 29.780 29.700 0.005 0.000 0.756 52 E HN 0.572 nan 8.360 nan 0.000 0.477 53 E N 0.284 120.392 120.200 -0.153 0.000 2.250 53 E HA 0.026 4.491 4.350 0.192 0.000 0.192 53 E C 1.908 178.329 176.600 -0.299 0.000 0.986 53 E CA 0.511 56.801 56.400 -0.184 0.000 0.849 53 E CB 0.196 29.800 29.700 -0.160 0.000 0.797 53 E HN 0.152 nan 8.360 nan 0.000 0.482 54 A N 0.665 123.191 122.820 -0.490 0.000 1.975 54 A HA 0.027 4.462 4.320 0.192 0.000 0.215 54 A C 0.772 177.732 177.584 -1.041 0.000 1.170 54 A CA 0.620 52.174 52.037 -0.805 0.000 0.656 54 A CB 0.010 18.352 19.000 -1.098 0.000 0.821 54 A HN 0.149 nan 8.150 nan 0.000 0.449 55 F N -0.426 119.434 119.950 -0.151 0.000 2.564 55 F HA 0.289 4.931 4.527 0.193 0.000 0.329 55 F C -1.632 174.124 175.800 -0.073 0.000 1.458 55 F CA -1.623 56.322 58.000 -0.092 0.000 1.117 55 F CB 1.178 40.129 39.000 -0.081 0.000 1.383 55 F HN 0.078 nan 8.300 nan 0.000 0.571 56 P HA -0.146 nan 4.420 nan 0.000 0.220 56 P C 0.300 177.613 177.300 0.022 0.000 1.148 56 P CA 1.546 64.647 63.100 0.002 0.000 0.803 56 P CB 0.429 32.108 31.700 -0.035 0.000 0.782 57 E N -0.784 119.436 120.200 0.034 0.000 2.734 57 E HA 0.245 4.710 4.350 0.192 0.000 0.211 57 E C -0.566 176.065 176.600 0.052 0.000 0.991 57 E CA -0.196 56.223 56.400 0.031 0.000 1.065 57 E CB 1.168 30.877 29.700 0.015 0.000 1.047 57 E HN 0.003 nan 8.360 nan 0.000 0.470 58 V N 1.782 121.752 119.914 0.093 0.000 2.540 58 V HA 0.200 4.435 4.120 0.192 0.000 0.302 58 V C -0.201 175.911 176.094 0.031 0.000 1.035 58 V CA -0.977 61.375 62.300 0.087 0.000 0.873 58 V CB 2.077 34.015 31.823 0.192 0.000 0.992 58 V HN 0.056 nan 8.190 nan 0.000 0.428 59 K N 4.929 125.320 120.400 -0.016 0.000 2.297 59 K HA 0.505 4.940 4.320 0.192 0.000 0.286 59 K C -0.812 175.726 176.600 -0.103 0.000 1.053 59 K CA -0.341 55.917 56.287 -0.049 0.000 0.940 59 K CB 0.604 33.076 32.500 -0.047 0.000 1.019 59 K HN 0.605 nan 8.250 nan 0.000 0.475 60 I N 4.620 125.115 120.570 -0.125 0.000 2.331 60 I HA 0.043 4.329 4.170 0.192 0.000 0.292 60 I C 0.609 176.622 176.117 -0.173 0.000 0.998 60 I CA -0.416 60.781 61.300 -0.172 0.000 1.267 60 I CB 1.516 39.411 38.000 -0.175 0.000 1.386 60 I HN 0.762 nan 8.210 nan 0.000 0.476 61 D N 4.878 125.166 120.400 -0.186 0.000 2.323 61 D HA 0.063 4.819 4.640 0.192 0.000 0.218 61 D C -0.509 175.382 176.300 -0.682 0.000 0.973 61 D CA 1.318 55.102 54.000 -0.360 0.000 0.890 61 D CB 0.572 41.255 40.800 -0.194 0.000 1.011 61 D HN 0.328 nan 8.370 nan 0.000 0.499 62 Y N -0.384 119.856 120.300 -0.099 0.000 2.597 62 Y HA 0.366 5.027 4.550 0.185 0.000 0.340 62 Y C -0.367 175.460 175.900 -0.122 0.000 1.097 62 Y CA -1.067 56.972 58.100 -0.103 0.000 1.037 62 Y CB 1.894 40.274 38.460 -0.133 0.000 1.305 62 Y HN -0.289 nan 8.280 nan 0.000 0.463 63 I N 2.962 123.572 120.570 0.065 0.000 2.354 63 I HA 0.355 4.640 4.170 0.192 0.000 0.292 63 I C -0.712 175.304 176.117 -0.168 0.000 0.989 63 I CA -0.851 60.451 61.300 0.003 0.000 1.188 63 I CB 1.367 39.448 38.000 0.135 0.000 1.342 63 I HN 0.300 nan 8.210 nan 0.000 0.457 64 V N 5.954 125.746 119.914 -0.204 0.000 2.334 64 V HA 0.590 4.826 4.120 0.192 0.000 0.281 64 V C 0.614 176.594 176.094 -0.189 0.000 1.016 64 V CA -0.537 61.571 62.300 -0.320 0.000 0.832 64 V CB 1.470 33.159 31.823 -0.225 0.000 0.999 64 V HN 0.902 nan 8.190 nan 0.000 0.439 65 G N 5.028 113.722 108.800 -0.177 0.000 2.356 65 G HA2 0.670 4.746 3.960 0.192 0.000 0.322 65 G HA3 0.670 4.746 3.960 0.192 0.000 0.322 65 G C -0.714 174.377 174.900 0.318 0.000 1.125 65 G CA -0.694 44.544 45.100 0.231 0.000 0.885 65 G HN 0.607 nan 8.290 nan 0.000 0.467 66 L N 1.189 122.523 121.223 0.184 0.000 2.326 66 L HA 0.364 4.819 4.340 0.192 0.000 0.278 66 L C 0.772 177.550 176.870 -0.153 0.000 1.092 66 L CA -0.698 54.197 54.840 0.091 0.000 0.810 66 L CB 1.560 43.644 42.059 0.041 0.000 1.153 66 L HN 0.571 nan 8.230 nan 0.000 0.439 67 E N 1.239 121.246 120.200 -0.322 0.000 2.384 67 E HA 0.044 4.510 4.350 0.192 0.000 0.266 67 E C 0.033 176.415 176.600 -0.362 0.000 1.012 67 E CA -0.043 55.843 56.400 -0.857 0.000 0.901 67 E CB 0.883 30.344 29.700 -0.399 0.000 0.967 67 E HN 0.637 nan 8.360 nan 0.000 0.435 68 S N 3.687 119.179 115.700 -0.347 0.000 2.524 68 S HA 0.101 4.687 4.470 0.192 0.000 0.222 68 S C 1.373 175.809 174.600 -0.272 0.000 1.040 68 S CA -0.350 57.503 58.200 -0.578 0.000 0.915 68 S CB 0.273 63.331 63.200 -0.235 0.000 0.831 68 S HN 0.476 nan 8.310 nan 0.000 0.492 69 R N 1.163 121.641 120.500 -0.036 0.000 2.115 69 R HA -0.002 4.454 4.340 0.192 0.000 0.230 69 R C 2.331 178.815 176.300 0.307 0.000 1.111 69 R CA 1.205 57.431 56.100 0.211 0.000 0.976 69 R CB -0.466 29.963 30.300 0.216 0.000 0.870 69 R HN 0.392 nan 8.270 nan 0.000 0.445 70 G N 0.183 109.067 108.800 0.141 0.000 2.509 70 G HA2 -0.184 3.892 3.960 0.192 0.000 0.218 70 G HA3 -0.184 3.892 3.960 0.192 0.000 0.218 70 G C 0.946 175.928 174.900 0.136 0.000 1.124 70 G CA 0.175 45.317 45.100 0.070 0.000 0.776 70 G HN 0.153 nan 8.290 nan 0.000 0.547 71 F N 0.720 120.682 119.950 0.020 0.000 2.407 71 F HA 0.220 4.687 4.527 -0.101 0.000 0.299 71 F C 2.449 178.170 175.800 -0.131 0.000 1.097 71 F CA -0.338 57.623 58.000 -0.064 0.000 1.422 71 F CB -0.636 38.363 39.000 -0.001 0.000 1.067 71 F HN 0.087 nan 8.300 nan 0.000 0.539 72 L N -1.044 120.261 121.223 0.137 0.000 2.141 72 L HA -0.205 4.251 4.340 0.192 0.000 0.209 72 L C 2.084 179.061 176.870 0.178 0.000 1.094 72 L CA 1.460 56.246 54.840 -0.090 0.000 0.763 72 L CB -0.542 41.215 42.059 -0.504 0.000 0.908 72 L HN 0.220 nan 8.230 nan 0.000 0.437 73 F N -3.309 116.803 119.950 0.269 0.000 2.778 73 F HA 0.458 5.111 4.527 0.211 0.000 0.314 73 F C 1.948 177.900 175.800 0.253 0.000 1.073 73 F CA 0.070 58.338 58.000 0.447 0.000 1.218 73 F CB -1.121 38.251 39.000 0.619 0.000 1.037 73 F HN -0.184 nan 8.300 nan 0.000 0.594 74 G N 2.011 110.523 108.800 -0.480 0.000 2.446 74 G HA2 -0.146 3.929 3.960 0.192 0.000 0.217 74 G HA3 -0.146 3.929 3.960 0.192 0.000 0.217 74 G C -0.732 174.054 174.900 -0.191 0.000 1.168 74 G CA 1.312 46.236 45.100 -0.294 0.000 0.771 74 G HN 0.300 nan 8.290 nan 0.000 0.551 75 P HA -0.024 nan 4.420 nan 0.000 0.216 75 P C 2.032 179.237 177.300 -0.160 0.000 1.153 75 P CA 1.656 64.372 63.100 -0.640 0.000 0.848 75 P CB -0.170 31.040 31.700 -0.817 0.000 0.787 76 T N -0.151 114.379 114.554 -0.040 0.000 2.821 76 T HA -0.114 4.352 4.350 0.192 0.000 0.267 76 T C 1.651 176.388 174.700 0.062 0.000 1.046 76 T CA 0.845 62.961 62.100 0.027 0.000 1.139 76 T CB -0.868 68.046 68.868 0.077 0.000 0.871 76 T HN -0.001 nan 8.240 nan 0.000 0.454 77 L N 1.616 122.919 121.223 0.133 0.000 2.046 77 L HA 0.102 4.557 4.340 0.192 0.000 0.208 77 L C 2.573 179.506 176.870 0.106 0.000 1.077 77 L CA 1.807 56.745 54.840 0.163 0.000 0.747 77 L CB -1.084 41.109 42.059 0.223 0.000 0.896 77 L HN 0.206 nan 8.230 nan 0.000 0.432 78 A N -0.608 122.271 122.820 0.098 0.000 1.883 78 A HA -0.214 4.222 4.320 0.192 0.000 0.217 78 A C 2.236 179.849 177.584 0.048 0.000 1.186 78 A CA 2.031 54.125 52.037 0.094 0.000 0.624 78 A CB -1.060 18.048 19.000 0.179 0.000 0.822 78 A HN 0.445 nan 8.150 nan 0.000 0.444 79 L N -0.348 120.895 121.223 0.033 0.000 2.083 79 L HA -0.064 4.392 4.340 0.192 0.000 0.209 79 L C 2.784 179.659 176.870 0.009 0.000 1.083 79 L CA 1.972 56.818 54.840 0.010 0.000 0.752 79 L CB -0.896 41.159 42.059 -0.006 0.000 0.899 79 L HN 0.383 nan 8.230 nan 0.000 0.433 80 A N -1.141 121.691 122.820 0.019 0.000 1.972 80 A HA -0.142 4.293 4.320 0.192 0.000 0.219 80 A C 2.191 179.792 177.584 0.028 0.000 1.169 80 A CA 1.699 53.749 52.037 0.022 0.000 0.635 80 A CB -0.644 18.379 19.000 0.039 0.000 0.810 80 A HN 0.466 nan 8.150 nan 0.000 0.446 81 L N -1.644 119.600 121.223 0.034 0.000 2.446 81 L HA 0.199 4.654 4.340 0.192 0.000 0.219 81 L C 1.589 178.457 176.870 -0.003 0.000 1.116 81 L CA 0.539 55.393 54.840 0.024 0.000 0.844 81 L CB -0.130 41.947 42.059 0.030 0.000 0.970 81 L HN 0.568 nan 8.230 nan 0.000 0.457 82 G N 1.074 109.870 108.800 -0.008 0.000 2.171 82 G HA2 -0.213 3.862 3.960 0.192 0.000 0.238 82 G HA3 -0.213 3.862 3.960 0.192 0.000 0.238 82 G C 0.050 174.918 174.900 -0.053 0.000 1.039 82 G CA 0.250 45.335 45.100 -0.025 0.000 0.759 82 G HN 0.273 nan 8.290 nan 0.000 0.501 83 V N -2.734 117.146 119.914 -0.056 0.000 3.158 83 V HA 1.043 5.278 4.120 0.192 0.000 0.315 83 V C 0.903 176.944 176.094 -0.089 0.000 1.148 83 V CA -0.288 61.937 62.300 -0.125 0.000 1.042 83 V CB 1.630 33.364 31.823 -0.149 0.000 1.101 83 V HN 1.310 nan 8.190 nan 0.000 0.448 84 G N -0.234 108.448 108.800 -0.197 0.000 2.537 84 G HA2 0.568 4.643 3.960 0.192 0.000 0.273 84 G HA3 0.568 4.643 3.960 0.192 0.000 0.273 84 G C -1.399 173.637 174.900 0.226 0.000 1.189 84 G CA -0.357 44.761 45.100 0.030 0.000 0.881 84 G HN 1.003 nan 8.290 nan 0.000 0.535 85 F N 0.851 120.875 119.950 0.123 0.000 2.520 85 F HA 0.660 5.356 4.527 0.281 0.000 0.322 85 F C -0.796 175.026 175.800 0.036 0.000 1.103 85 F CA -0.806 57.232 58.000 0.063 0.000 0.926 85 F CB 2.277 41.265 39.000 -0.020 0.000 1.154 85 F HN 0.350 nan 8.300 nan 0.000 0.453 86 V N 7.275 126.577 119.914 -1.019 0.000 2.686 86 V HA 0.511 4.747 4.120 0.192 0.000 0.306 86 V C -2.382 173.149 176.094 -0.938 0.000 1.065 86 V CA -1.546 60.323 62.300 -0.718 0.000 0.894 86 V CB 2.301 33.856 31.823 -0.446 0.000 1.004 86 V HN 0.654 nan 8.190 nan 0.000 0.424 87 P HA 0.477 nan 4.420 nan 0.000 0.287 87 P C -1.217 176.101 177.300 0.030 0.000 1.270 87 P CA -0.523 62.491 63.100 -0.143 0.000 0.844 87 P CB 2.394 34.056 31.700 -0.064 0.000 1.068 88 V N 3.761 123.788 119.914 0.188 0.000 2.417 88 V HA 0.423 4.658 4.120 0.192 0.000 0.291 88 V C 0.680 176.953 176.094 0.297 0.000 1.024 88 V CA -0.483 61.921 62.300 0.173 0.000 0.861 88 V CB 1.255 33.140 31.823 0.103 0.000 0.985 88 V HN 0.534 nan 8.190 nan 0.000 0.436 89 R N 2.975 123.640 120.500 0.276 0.000 2.919 89 R HA 0.573 5.028 4.340 0.192 0.000 0.260 89 R C -0.719 175.711 176.300 0.217 0.000 1.067 89 R CA -1.143 55.117 56.100 0.266 0.000 1.003 89 R CB 2.217 32.656 30.300 0.231 0.000 1.192 89 R HN 0.560 nan 8.270 nan 0.000 0.488 90 K N 0.931 121.393 120.400 0.102 0.000 2.355 90 K HA 0.175 4.610 4.320 0.192 0.000 0.270 90 K C 0.058 176.631 176.600 -0.046 0.000 1.003 90 K CA -0.131 56.101 56.287 -0.091 0.000 0.957 90 K CB 0.661 33.095 32.500 -0.110 0.000 0.939 90 K HN 0.593 nan 8.250 nan 0.000 0.482 91 A N 1.240 123.997 122.820 -0.105 0.000 2.531 91 A HA 0.339 4.774 4.320 0.192 0.000 0.236 91 A C 1.266 178.836 177.584 -0.024 0.000 1.062 91 A CA 0.820 52.835 52.037 -0.037 0.000 0.760 91 A CB -0.524 18.447 19.000 -0.048 0.000 0.995 91 A HN 0.956 nan 8.150 nan 0.000 0.501 92 G N 1.120 109.919 108.800 -0.002 0.000 2.175 92 G HA2 -0.206 3.870 3.960 0.192 0.000 0.244 92 G HA3 -0.206 3.870 3.960 0.192 0.000 0.244 92 G C 0.865 175.772 174.900 0.010 0.000 0.982 92 G CA 0.657 45.756 45.100 -0.000 0.000 0.641 92 G HN 0.669 nan 8.290 nan 0.000 0.527 93 K N -0.404 120.011 120.400 0.025 0.000 2.262 93 K HA 0.358 4.793 4.320 0.192 0.000 0.200 93 K C 1.426 178.050 176.600 0.041 0.000 1.058 93 K CA 0.127 56.438 56.287 0.040 0.000 0.974 93 K CB 0.069 32.608 32.500 0.065 0.000 0.910 93 K HN 0.447 nan 8.250 nan 0.000 0.484 94 L N 4.340 125.588 121.223 0.042 0.000 2.397 94 L HA 0.147 4.602 4.340 0.192 0.000 0.271 94 L C -1.810 175.065 176.870 0.008 0.000 1.148 94 L CA -1.530 53.328 54.840 0.030 0.000 0.825 94 L CB 0.297 42.374 42.059 0.032 0.000 1.117 94 L HN 0.054 nan 8.230 nan 0.000 0.456 95 P HA 0.479 nan 4.420 nan 0.000 0.283 95 P C -0.120 177.164 177.300 -0.026 0.000 1.271 95 P CA -0.011 63.082 63.100 -0.011 0.000 0.841 95 P CB 1.683 33.379 31.700 -0.008 0.000 1.122 96 G N 0.963 109.744 108.800 -0.033 0.000 2.760 96 G HA2 -0.139 3.937 3.960 0.192 0.000 0.246 96 G HA3 -0.139 3.937 3.960 0.192 0.000 0.246 96 G C -0.682 174.175 174.900 -0.070 0.000 1.359 96 G CA -0.711 44.359 45.100 -0.050 0.000 0.861 96 G HN 0.618 nan 8.290 nan 0.000 0.541 97 E N -0.721 119.419 120.200 -0.100 0.000 2.376 97 E HA 0.406 4.871 4.350 0.192 0.000 0.266 97 E C 0.145 176.627 176.600 -0.197 0.000 1.009 97 E CA 0.307 56.619 56.400 -0.147 0.000 0.902 97 E CB 0.894 30.487 29.700 -0.179 0.000 0.972 97 E HN 0.688 nan 8.360 nan 0.000 0.439 98 C N 3.360 122.543 119.300 -0.194 0.000 2.712 98 C HA 0.495 5.070 4.460 0.192 0.000 0.308 98 C C -0.049 174.829 174.990 -0.187 0.000 1.201 98 C CA -0.788 58.123 59.018 -0.177 0.000 1.554 98 C CB 0.705 28.417 27.740 -0.048 0.000 2.117 98 C HN 0.651 nan 8.230 nan 0.000 0.480 99 F N 1.682 121.633 119.950 0.002 0.000 2.375 99 F HA 0.465 5.106 4.527 0.189 0.000 0.333 99 F C 0.762 176.581 175.800 0.031 0.000 1.104 99 F CA -0.120 57.886 58.000 0.009 0.000 1.149 99 F CB 0.894 39.893 39.000 -0.002 0.000 1.190 99 F HN 0.321 nan 8.300 nan 0.000 0.533 100 K N 1.711 122.266 120.400 0.259 0.000 2.375 100 K HA 0.838 5.273 4.320 0.192 0.000 0.249 100 K C -1.366 175.332 176.600 0.164 0.000 0.942 100 K CA -1.049 55.345 56.287 0.178 0.000 0.806 100 K CB 2.345 34.920 32.500 0.125 0.000 1.227 100 K HN 0.646 nan 8.250 nan 0.000 0.430 101 A N 1.312 124.245 122.820 0.188 0.000 2.449 101 A HA 0.614 5.050 4.320 0.192 0.000 0.302 101 A C -0.978 176.757 177.584 0.252 0.000 1.048 101 A CA -0.614 51.534 52.037 0.185 0.000 0.708 101 A CB 1.689 20.786 19.000 0.161 0.000 1.274 101 A HN 0.527 nan 8.150 nan 0.000 0.410 102 T N 1.430 116.108 114.554 0.208 0.000 2.823 102 T HA 0.487 4.952 4.350 0.192 0.000 0.279 102 T C -1.071 173.809 174.700 0.299 0.000 0.998 102 T CA 0.009 62.243 62.100 0.224 0.000 0.994 102 T CB 0.819 69.763 68.868 0.125 0.000 0.960 102 T HN 0.511 nan 8.240 nan 0.000 0.448 103 Y N 2.240 122.657 120.300 0.195 0.000 2.388 103 Y HA 0.472 5.139 4.550 0.194 0.000 0.328 103 Y C -0.290 175.670 175.900 0.100 0.000 0.963 103 Y CA -1.094 57.105 58.100 0.166 0.000 1.240 103 Y CB 0.582 39.212 38.460 0.283 0.000 1.118 103 Y HN 0.511 nan 8.280 nan 0.000 0.484 104 E N 5.706 125.834 120.200 -0.119 0.000 2.223 104 E HA 0.198 4.664 4.350 0.192 0.000 0.282 104 E C -0.796 175.510 176.600 -0.490 0.000 1.046 104 E CA -0.041 56.220 56.400 -0.232 0.000 0.857 104 E CB 0.902 30.551 29.700 -0.086 0.000 1.055 104 E HN 0.599 nan 8.360 nan 0.000 0.409 105 K N 2.144 122.274 120.400 -0.450 0.000 2.416 105 K HA 0.148 4.583 4.320 0.192 0.000 0.244 105 K C 1.289 177.730 176.600 -0.265 0.000 1.044 105 K CA -0.846 55.182 56.287 -0.431 0.000 0.972 105 K CB 0.616 32.900 32.500 -0.360 0.000 1.286 105 K HN 0.451 nan 8.250 nan 0.000 0.500 106 E N 0.765 120.779 120.200 -0.309 0.000 2.058 106 E HA -0.204 4.261 4.350 0.192 0.000 0.194 106 E C -0.078 176.286 176.600 -0.393 0.000 0.997 106 E CA 1.711 57.845 56.400 -0.443 0.000 0.801 106 E CB -0.262 29.001 29.700 -0.728 0.000 0.746 106 E HN 0.560 nan 8.360 nan 0.000 0.450 107 Y N 0.369 120.630 120.300 -0.064 0.000 2.338 107 Y HA 0.513 5.178 4.550 0.191 0.000 0.328 107 Y C 0.972 176.833 175.900 -0.065 0.000 0.965 107 Y CA -0.510 57.559 58.100 -0.053 0.000 1.208 107 Y CB 2.025 40.462 38.460 -0.038 0.000 1.132 107 Y HN 0.351 nan 8.280 nan 0.000 0.469 108 G N 1.823 110.671 108.800 0.079 0.000 2.693 108 G HA2 -0.037 4.038 3.960 0.192 0.000 0.226 108 G HA3 -0.037 4.038 3.960 0.192 0.000 0.226 108 G C -0.757 174.115 174.900 -0.047 0.000 1.354 108 G CA -0.407 44.702 45.100 0.015 0.000 0.873 108 G HN 0.663 nan 8.290 nan 0.000 0.562 109 S N -0.421 115.250 115.700 -0.048 0.000 2.607 109 S HA 0.686 5.272 4.470 0.192 0.000 0.273 109 S C -1.775 172.801 174.600 -0.041 0.000 1.148 109 S CA -0.721 57.436 58.200 -0.072 0.000 0.833 109 S CB 2.239 65.416 63.200 -0.038 0.000 1.130 109 S HN 0.771 nan 8.310 nan 0.000 0.470 110 D N 1.561 121.967 120.400 0.011 0.000 2.391 110 D HA 0.552 5.307 4.640 0.192 0.000 0.245 110 D C -0.930 175.295 176.300 -0.126 0.000 1.069 110 D CA -0.239 53.734 54.000 -0.045 0.000 0.831 110 D CB 1.248 42.151 40.800 0.172 0.000 1.204 110 D HN 0.274 nan 8.370 nan 0.000 0.503 111 L N 2.398 123.417 121.223 -0.339 0.000 2.317 111 L HA 0.564 5.019 4.340 0.192 0.000 0.281 111 L C -0.578 175.978 176.870 -0.523 0.000 1.024 111 L CA -0.773 53.929 54.840 -0.231 0.000 0.810 111 L CB 0.819 42.816 42.059 -0.103 0.000 1.240 111 L HN 0.190 nan 8.230 nan 0.000 0.427 112 F N 0.379 120.372 119.950 0.073 0.000 2.577 112 F HA 0.588 5.225 4.527 0.183 0.000 0.318 112 F C 0.033 175.874 175.800 0.068 0.000 1.065 112 F CA -0.678 57.362 58.000 0.067 0.000 0.929 112 F CB 2.063 41.101 39.000 0.064 0.000 1.237 112 F HN 0.380 nan 8.300 nan 0.000 0.468 113 E N 1.377 121.729 120.200 0.254 0.000 2.393 113 E HA 0.691 5.156 4.350 0.192 0.000 0.273 113 E C -1.606 175.082 176.600 0.147 0.000 0.918 113 E CA -0.966 55.535 56.400 0.169 0.000 0.773 113 E CB 3.677 33.438 29.700 0.101 0.000 1.275 113 E HN 0.535 nan 8.360 nan 0.000 0.451 114 I N 0.925 121.565 120.570 0.118 0.000 2.752 114 I HA 0.154 4.440 4.170 0.192 0.000 0.295 114 I C -1.162 174.973 176.117 0.029 0.000 1.219 114 I CA -0.488 60.855 61.300 0.070 0.000 1.030 114 I CB 2.014 40.056 38.000 0.070 0.000 1.259 114 I HN 0.475 nan 8.210 nan 0.000 0.423 115 Q N 5.783 125.567 119.800 -0.027 0.000 2.311 115 Q HA 0.133 4.588 4.340 0.192 0.000 0.272 115 Q C 0.564 176.498 176.000 -0.109 0.000 1.012 115 Q CA -0.023 55.732 55.803 -0.079 0.000 0.891 115 Q CB 1.155 29.847 28.738 -0.077 0.000 1.201 115 Q HN 0.517 nan 8.270 nan 0.000 0.391 116 K N 2.109 122.365 120.400 -0.241 0.000 2.103 116 K HA -0.182 4.253 4.320 0.192 0.000 0.207 116 K C 0.612 177.136 176.600 -0.126 0.000 1.048 116 K CA 1.532 57.615 56.287 -0.340 0.000 0.930 116 K CB 0.030 32.144 32.500 -0.642 0.000 0.716 116 K HN 0.509 nan 8.250 nan 0.000 0.444 117 N N 0.092 118.721 118.700 -0.118 0.000 2.322 117 N HA 0.065 4.921 4.740 0.192 0.000 0.194 117 N C 0.971 176.427 175.510 -0.089 0.000 1.126 117 N CA 0.187 53.190 53.050 -0.079 0.000 0.845 117 N CB 0.571 39.017 38.487 -0.068 0.000 0.976 117 N HN 0.136 nan 8.380 nan 0.000 0.475 118 A N 0.278 123.025 122.820 -0.123 0.000 1.968 118 A HA 0.139 4.574 4.320 0.192 0.000 0.217 118 A C 0.626 178.000 177.584 -0.351 0.000 1.169 118 A CA 0.780 52.701 52.037 -0.194 0.000 0.638 118 A CB 0.041 18.917 19.000 -0.206 0.000 0.812 118 A HN 0.212 nan 8.150 nan 0.000 0.446 119 I N 0.154 120.534 120.570 -0.318 0.000 2.468 119 I HA 0.290 4.575 4.170 0.192 0.000 0.285 119 I C -2.815 173.215 176.117 -0.145 0.000 1.039 119 I CA -2.188 58.853 61.300 -0.431 0.000 1.074 119 I CB 2.315 40.006 38.000 -0.515 0.000 1.228 119 I HN -0.060 nan 8.210 nan 0.000 0.436 120 P HA 0.126 nan 4.420 nan 0.000 0.269 120 P C -0.304 177.003 177.300 0.012 0.000 1.209 120 P CA -0.249 62.858 63.100 0.012 0.000 0.776 120 P CB 0.631 32.363 31.700 0.053 0.000 0.876 121 A N 2.328 125.156 122.820 0.012 0.000 2.531 121 A HA 0.419 4.854 4.320 0.192 0.000 0.236 121 A C 1.524 179.111 177.584 0.005 0.000 1.062 121 A CA 0.797 52.836 52.037 0.003 0.000 0.760 121 A CB -1.262 17.741 19.000 0.006 0.000 0.995 121 A HN 0.883 nan 8.150 nan 0.000 0.501 122 G N 1.357 110.154 108.800 -0.005 0.000 2.195 122 G HA2 -0.215 3.861 3.960 0.192 0.000 0.246 122 G HA3 -0.215 3.861 3.960 0.192 0.000 0.246 122 G C 0.574 175.476 174.900 0.004 0.000 0.984 122 G CA 0.376 45.475 45.100 -0.003 0.000 0.633 122 G HN 1.223 nan 8.290 nan 0.000 0.525 123 S N 1.054 116.768 115.700 0.023 0.000 2.579 123 S HA 0.458 5.043 4.470 0.192 0.000 0.275 123 S C 0.245 174.852 174.600 0.011 0.000 1.345 123 S CA -0.215 58.020 58.200 0.057 0.000 1.031 123 S CB 0.750 64.050 63.200 0.166 0.000 0.892 123 S HN 0.438 nan 8.310 nan 0.000 0.529 124 N N 1.392 120.086 118.700 -0.009 0.000 2.400 124 N HA 0.545 5.400 4.740 0.192 0.000 0.288 124 N C -0.553 174.908 175.510 -0.083 0.000 1.024 124 N CA -0.455 52.548 53.050 -0.078 0.000 0.894 124 N CB 1.670 40.082 38.487 -0.125 0.000 1.173 124 N HN 0.466 nan 8.380 nan 0.000 0.487 125 V N -0.504 119.335 119.914 -0.125 0.000 3.040 125 V HA 0.661 4.896 4.120 0.192 0.000 0.312 125 V C -0.919 175.050 176.094 -0.209 0.000 1.115 125 V CA -0.860 61.365 62.300 -0.125 0.000 0.998 125 V CB 2.441 34.212 31.823 -0.088 0.000 1.042 125 V HN 0.315 nan 8.190 nan 0.000 0.433 126 I N 3.227 123.687 120.570 -0.185 0.000 2.406 126 I HA 0.519 4.804 4.170 0.192 0.000 0.290 126 I C -0.285 175.715 176.117 -0.195 0.000 0.999 126 I CA -0.621 60.562 61.300 -0.195 0.000 1.124 126 I CB 1.652 39.579 38.000 -0.123 0.000 1.289 126 I HN 0.624 nan 8.210 nan 0.000 0.441 127 I N 6.511 126.915 120.570 -0.277 0.000 2.353 127 I HA 0.383 4.669 4.170 0.192 0.000 0.293 127 I C -0.003 176.005 176.117 -0.181 0.000 0.992 127 I CA -0.716 60.442 61.300 -0.236 0.000 1.268 127 I CB 1.723 39.527 38.000 -0.326 0.000 1.387 127 I HN 0.363 nan 8.210 nan 0.000 0.478 128 V N 2.456 122.296 119.914 -0.124 0.000 2.823 128 V HA 0.793 5.028 4.120 0.192 0.000 0.312 128 V C -1.121 174.980 176.094 0.012 0.000 1.072 128 V CA -0.347 61.881 62.300 -0.119 0.000 0.937 128 V CB 2.172 33.855 31.823 -0.233 0.000 1.013 128 V HN 0.729 nan 8.190 nan 0.000 0.430 129 D N 1.079 121.626 120.400 0.245 0.000 2.671 129 D HA 0.283 5.039 4.640 0.192 0.000 0.273 129 D C 0.007 176.668 176.300 0.601 0.000 1.264 129 D CA -0.056 54.178 54.000 0.391 0.000 0.788 129 D CB 2.648 43.672 40.800 0.373 0.000 1.324 129 D HN 0.701 nan 8.370 nan 0.000 0.424 130 D N 0.226 120.855 120.400 0.383 0.000 2.087 130 D HA 0.080 4.835 4.640 0.192 0.000 0.201 130 D C 0.438 176.732 176.300 -0.011 0.000 0.980 130 D CA 1.226 55.256 54.000 0.050 0.000 0.849 130 D CB 0.127 40.637 40.800 -0.483 0.000 1.001 130 D HN 0.424 nan 8.370 nan 0.000 0.452 131 I N 0.625 121.136 120.570 -0.098 0.000 2.412 131 I HA 0.256 4.541 4.170 0.192 0.000 0.296 131 I C -0.563 175.301 176.117 -0.421 0.000 0.987 131 I CA -1.077 60.082 61.300 -0.235 0.000 1.180 131 I CB 2.284 40.122 38.000 -0.269 0.000 1.340 131 I HN 0.017 nan 8.210 nan 0.000 0.455 132 I N 6.105 126.281 120.570 -0.657 0.000 2.355 132 I HA 0.687 4.972 4.170 0.192 0.000 0.288 132 I C -0.016 175.750 176.117 -0.585 0.000 0.999 132 I CA 0.304 61.025 61.300 -0.964 0.000 1.163 132 I CB 0.981 37.988 38.000 -1.655 0.000 1.316 132 I HN 0.752 nan 8.210 nan 0.000 0.454 133 A N 4.671 127.168 122.820 -0.539 0.000 2.017 133 A HA 0.268 4.703 4.320 0.192 0.000 0.194 133 A C 1.342 178.747 177.584 -0.299 0.000 1.985 133 A CA 0.687 52.477 52.037 -0.410 0.000 1.584 133 A CB -0.247 18.327 19.000 -0.710 0.000 1.244 133 A HN 0.491 nan 8.150 nan 0.000 0.587 134 T N 0.162 114.549 114.554 -0.278 0.000 2.904 134 T HA 0.301 4.766 4.350 0.192 0.000 0.267 134 T C 1.413 175.981 174.700 -0.220 0.000 1.059 134 T CA 1.828 63.838 62.100 -0.149 0.000 1.137 134 T CB -0.289 68.562 68.868 -0.029 0.000 0.879 134 T HN 1.960 nan 8.240 nan 0.000 0.467 135 G N 0.469 109.067 108.800 -0.337 0.000 2.143 135 G HA2 -0.219 3.856 3.960 0.192 0.000 0.249 135 G HA3 -0.219 3.856 3.960 0.192 0.000 0.249 135 G C 1.014 175.633 174.900 -0.468 0.000 0.981 135 G CA 0.389 45.261 45.100 -0.379 0.000 0.665 135 G HN 0.683 nan 8.290 nan 0.000 0.528 136 G N 1.052 109.428 108.800 -0.706 0.000 2.433 136 G HA2 -0.008 4.067 3.960 0.192 0.000 0.216 136 G HA3 -0.008 4.067 3.960 0.192 0.000 0.216 136 G C 2.184 176.517 174.900 -0.944 0.000 1.186 136 G CA 2.279 46.483 45.100 -1.494 0.000 0.779 136 G HN 1.606 nan 8.290 nan 0.000 0.543 137 S N 1.162 116.458 115.700 -0.673 0.000 2.402 137 S HA 0.187 4.773 4.470 0.192 0.000 0.229 137 S C 2.570 176.848 174.600 -0.537 0.000 1.021 137 S CA 1.443 59.161 58.200 -0.803 0.000 0.974 137 S CB -0.380 62.536 63.200 -0.472 0.000 0.800 137 S HN 0.598 nan 8.310 nan 0.000 0.484 138 A N 2.284 124.924 122.820 -0.301 0.000 1.873 138 A HA 0.346 4.781 4.320 0.192 0.000 0.215 138 A C 2.565 180.134 177.584 -0.026 0.000 1.186 138 A CA 1.655 53.661 52.037 -0.053 0.000 0.616 138 A CB -1.515 17.445 19.000 -0.066 0.000 0.823 138 A HN 0.827 nan 8.150 nan 0.000 0.442 139 A N -0.077 122.637 122.820 -0.176 0.000 1.902 139 A HA 0.136 4.571 4.320 0.192 0.000 0.217 139 A C 2.503 180.041 177.584 -0.077 0.000 1.181 139 A CA 2.182 54.166 52.037 -0.088 0.000 0.623 139 A CB -1.029 17.892 19.000 -0.133 0.000 0.818 139 A HN 1.067 nan 8.150 nan 0.000 0.443 140 A N -0.180 122.517 122.820 -0.206 0.000 1.902 140 A HA 0.160 4.596 4.320 0.192 0.000 0.217 140 A C 2.491 179.994 177.584 -0.135 0.000 1.181 140 A CA 2.056 53.992 52.037 -0.168 0.000 0.623 140 A CB -0.985 17.813 19.000 -0.336 0.000 0.818 140 A HN 1.084 nan 8.150 nan 0.000 0.443 141 A N -0.471 122.237 122.820 -0.185 0.000 1.933 141 A HA 0.124 4.559 4.320 0.192 0.000 0.218 141 A C 2.375 179.929 177.584 -0.049 0.000 1.175 141 A CA 1.876 53.854 52.037 -0.098 0.000 0.628 141 A CB -1.308 17.648 19.000 -0.073 0.000 0.814 141 A HN 0.712 nan 8.150 nan 0.000 0.444 142 G N -0.419 108.388 108.800 0.012 0.000 2.418 142 G HA2 -0.216 3.860 3.960 0.192 0.000 0.217 142 G HA3 -0.216 3.860 3.960 0.192 0.000 0.217 142 G C 1.418 176.301 174.900 -0.029 0.000 1.158 142 G CA 0.966 46.070 45.100 0.007 0.000 0.771 142 G HN 0.655 nan 8.290 nan 0.000 0.545 143 E N 0.011 120.200 120.200 -0.018 0.000 2.110 143 E HA -0.043 4.423 4.350 0.192 0.000 0.193 143 E C 2.565 179.125 176.600 -0.066 0.000 0.988 143 E CA 0.492 56.873 56.400 -0.031 0.000 0.804 143 E CB -0.173 29.526 29.700 -0.001 0.000 0.745 143 E HN 0.397 nan 8.360 nan 0.000 0.458 144 L N 0.417 121.613 121.223 -0.046 0.000 2.093 144 L HA -0.161 4.295 4.340 0.192 0.000 0.208 144 L C 2.438 179.244 176.870 -0.106 0.000 1.085 144 L CA 0.612 55.424 54.840 -0.047 0.000 0.755 144 L CB -0.308 41.765 42.059 0.025 0.000 0.904 144 L HN 0.041 nan 8.230 nan 0.000 0.435 145 V N -0.086 119.767 119.914 -0.103 0.000 2.407 145 V HA -0.255 3.981 4.120 0.192 0.000 0.248 145 V C 2.501 178.510 176.094 -0.142 0.000 1.055 145 V CA 1.877 64.103 62.300 -0.123 0.000 1.049 145 V CB -0.356 31.386 31.823 -0.135 0.000 0.662 145 V HN 0.450 nan 8.190 nan 0.000 0.455 146 E N 0.377 120.494 120.200 -0.139 0.000 2.106 146 E HA -0.216 4.250 4.350 0.192 0.000 0.192 146 E C 2.188 178.652 176.600 -0.226 0.000 0.984 146 E CA 1.375 57.689 56.400 -0.143 0.000 0.806 146 E CB -0.272 29.365 29.700 -0.104 0.000 0.750 146 E HN 0.641 nan 8.360 nan 0.000 0.458 147 Q N -0.390 119.203 119.800 -0.345 0.000 2.224 147 Q HA -0.039 4.416 4.340 0.192 0.000 0.203 147 Q C 1.853 177.367 176.000 -0.811 0.000 0.970 147 Q CA 0.921 56.320 55.803 -0.674 0.000 0.865 147 Q CB 0.010 28.155 28.738 -0.989 0.000 0.922 147 Q HN 0.353 nan 8.270 nan 0.000 0.445 148 L N 0.450 121.407 121.223 -0.443 0.000 2.599 148 L HA -0.006 4.449 4.340 0.192 0.000 0.230 148 L C 0.016 176.825 176.870 -0.102 0.000 1.141 148 L CA 0.251 54.999 54.840 -0.153 0.000 0.877 148 L CB 0.017 42.047 42.059 -0.047 0.000 1.009 148 L HN 0.218 nan 8.230 nan 0.000 0.447 149 E N -0.661 119.454 120.200 -0.142 0.000 2.476 149 E HA -0.218 4.248 4.350 0.192 0.000 0.251 149 E C 0.147 176.710 176.600 -0.063 0.000 1.130 149 E CA 0.239 56.587 56.400 -0.087 0.000 0.736 149 E CB -1.181 28.486 29.700 -0.056 0.000 1.298 149 E HN 0.520 nan 8.360 nan 0.000 0.400 150 A N 0.763 123.537 122.820 -0.077 0.000 2.299 150 A HA 0.634 5.070 4.320 0.192 0.000 0.332 150 A C -0.046 177.496 177.584 -0.071 0.000 1.131 150 A CA -0.695 51.303 52.037 -0.064 0.000 0.844 150 A CB 0.863 19.818 19.000 -0.074 0.000 1.251 150 A HN 0.165 nan 8.150 nan 0.000 0.486 151 N N 0.758 119.419 118.700 -0.066 0.000 2.419 151 N HA 0.339 5.195 4.740 0.192 0.000 0.277 151 N C -1.365 174.081 175.510 -0.107 0.000 1.006 151 N CA -0.366 52.641 53.050 -0.072 0.000 0.923 151 N CB 1.844 40.297 38.487 -0.056 0.000 1.140 151 N HN 0.468 nan 8.380 nan 0.000 0.488 152 L N 3.932 125.086 121.223 -0.116 0.000 2.282 152 L HA 0.259 4.714 4.340 0.192 0.000 0.287 152 L C 0.898 177.684 176.870 -0.140 0.000 1.075 152 L CA 0.071 54.806 54.840 -0.175 0.000 0.839 152 L CB -0.008 41.920 42.059 -0.217 0.000 1.219 152 L HN 0.550 nan 8.230 nan 0.000 0.434 153 L N 2.656 123.770 121.223 -0.182 0.000 2.093 153 L HA 0.125 4.580 4.340 0.192 0.000 0.208 153 L C 0.866 177.755 176.870 0.032 0.000 1.085 153 L CA 0.855 55.609 54.840 -0.143 0.000 0.755 153 L CB -0.044 41.681 42.059 -0.556 0.000 0.904 153 L HN 0.704 nan 8.230 nan 0.000 0.435 154 E N -2.628 117.538 120.200 -0.056 0.000 2.398 154 E HA 0.237 4.703 4.350 0.192 0.000 0.280 154 E C -1.834 174.717 176.600 -0.083 0.000 1.122 154 E CA -0.680 55.775 56.400 0.091 0.000 0.873 154 E CB 1.241 31.157 29.700 0.361 0.000 1.294 154 E HN -0.147 nan 8.360 nan 0.000 0.435 155 Y N 0.781 121.086 120.300 0.008 0.000 2.387 155 Y HA 0.442 5.104 4.550 0.188 0.000 0.336 155 Y C 0.102 175.850 175.900 -0.253 0.000 1.067 155 Y CA -0.399 57.556 58.100 -0.240 0.000 1.114 155 Y CB 1.725 39.988 38.460 -0.329 0.000 1.208 155 Y HN 0.289 nan 8.280 nan 0.000 0.458 156 N N 3.521 122.077 118.700 -0.239 0.000 2.442 156 N HA 0.449 5.304 4.740 0.192 0.000 0.274 156 N C -1.733 173.652 175.510 -0.208 0.000 1.002 156 N CA -0.473 52.583 53.050 0.009 0.000 0.910 156 N CB 1.293 39.887 38.487 0.178 0.000 1.244 156 N HN 0.369 nan 8.380 nan 0.000 0.492 157 F N 0.481 120.622 119.950 0.318 0.000 2.556 157 F HA 0.356 4.995 4.527 0.187 0.000 0.327 157 F C 1.291 177.256 175.800 0.275 0.000 1.059 157 F CA -0.917 57.223 58.000 0.234 0.000 0.953 157 F CB 1.342 40.382 39.000 0.068 0.000 1.227 157 F HN 0.117 nan 8.300 nan 0.000 0.478 158 V N 0.983 121.136 119.914 0.397 0.000 2.446 158 V HA -0.042 4.193 4.120 0.192 0.000 0.244 158 V C 0.271 176.387 176.094 0.037 0.000 1.039 158 V CA 1.355 63.780 62.300 0.208 0.000 1.045 158 V CB -0.334 31.533 31.823 0.073 0.000 0.681 158 V HN 0.723 nan 8.190 nan 0.000 0.459 159 M N -1.495 118.107 119.600 0.002 0.000 2.721 159 M HA 0.627 5.222 4.480 0.192 0.000 0.271 159 M C -1.095 175.122 176.300 -0.138 0.000 1.259 159 M CA -0.646 54.603 55.300 -0.085 0.000 0.835 159 M CB 2.672 35.199 32.600 -0.123 0.000 1.689 159 M HN -0.068 nan 8.290 nan 0.000 0.470 160 E N 1.601 121.714 120.200 -0.145 0.000 2.187 160 E HA 0.744 5.210 4.350 0.192 0.000 0.268 160 E C -2.093 174.434 176.600 -0.122 0.000 0.896 160 E CA -0.651 55.642 56.400 -0.179 0.000 0.766 160 E CB 1.930 31.540 29.700 -0.150 0.000 1.142 160 E HN 0.756 nan 8.360 nan 0.000 0.408 161 L N 2.459 123.617 121.223 -0.107 0.000 2.309 161 L HA 0.428 4.883 4.340 0.192 0.000 0.261 161 L C -0.706 176.226 176.870 0.104 0.000 1.021 161 L CA -1.149 53.710 54.840 0.031 0.000 0.823 161 L CB 2.017 44.169 42.059 0.155 0.000 1.366 161 L HN 0.535 nan 8.230 nan 0.000 0.423 162 D N 0.386 120.889 120.400 0.172 0.000 2.427 162 D HA 0.242 4.997 4.640 0.192 0.000 0.226 162 D C -0.156 176.320 176.300 0.293 0.000 1.076 162 D CA -0.202 53.897 54.000 0.166 0.000 0.849 162 D CB 0.823 41.667 40.800 0.073 0.000 1.052 162 D HN 0.182 nan 8.370 nan 0.000 0.515 163 F N 3.531 123.474 119.950 -0.012 0.000 2.692 163 F HA 0.242 4.884 4.527 0.192 0.000 0.303 163 F C 1.437 177.237 175.800 0.001 0.000 1.114 163 F CA -0.280 57.724 58.000 0.007 0.000 1.361 163 F CB -0.403 38.601 39.000 0.006 0.000 1.063 163 F HN 0.461 nan 8.300 nan 0.000 0.550 164 L N -1.089 120.210 121.223 0.127 0.000 4.429 164 L HA -0.381 4.074 4.340 0.192 0.000 0.422 164 L C 0.836 177.739 176.870 0.054 0.000 1.149 164 L CA 0.879 55.756 54.840 0.060 0.000 0.972 164 L CB -1.783 40.290 42.059 0.022 0.000 2.059 164 L HN 0.193 nan 8.230 nan 0.000 0.870 165 K N 0.280 120.726 120.400 0.077 0.000 2.506 165 K HA 0.480 4.915 4.320 0.192 0.000 0.204 165 K C 1.035 177.655 176.600 0.033 0.000 1.045 165 K CA 0.365 56.682 56.287 0.050 0.000 1.074 165 K CB 1.227 33.770 32.500 0.071 0.000 0.842 165 K HN 0.439 nan 8.250 nan 0.000 0.514 166 G N 2.072 110.887 108.800 0.025 0.000 2.681 166 G HA2 -0.263 3.813 3.960 0.192 0.000 0.220 166 G HA3 -0.263 3.813 3.960 0.192 0.000 0.220 166 G C -1.066 173.829 174.900 -0.010 0.000 1.353 166 G CA -0.866 44.237 45.100 0.006 0.000 0.872 166 G HN 0.277 nan 8.290 nan 0.000 0.557 167 R N -0.417 120.069 120.500 -0.023 0.000 2.574 167 R HA 0.612 5.067 4.340 0.192 0.000 0.288 167 R C -0.475 175.799 176.300 -0.043 0.000 1.004 167 R CA -0.655 55.412 56.100 -0.054 0.000 0.895 167 R CB 2.016 32.273 30.300 -0.072 0.000 1.191 167 R HN 0.534 nan 8.270 nan 0.000 0.444 168 S N 2.420 118.083 115.700 -0.060 0.000 2.584 168 S HA 0.200 4.786 4.470 0.192 0.000 0.273 168 S C 0.010 174.572 174.600 -0.064 0.000 1.311 168 S CA -0.616 57.560 58.200 -0.040 0.000 1.034 168 S CB 0.728 63.901 63.200 -0.045 0.000 0.939 168 S HN 0.225 nan 8.310 nan 0.000 0.513 169 K N 2.497 122.878 120.400 -0.032 0.000 2.412 169 K HA 0.228 4.664 4.320 0.192 0.000 0.281 169 K C -0.505 176.074 176.600 -0.034 0.000 1.027 169 K CA 0.182 56.454 56.287 -0.026 0.000 0.989 169 K CB 0.178 32.678 32.500 -0.001 0.000 0.935 169 K HN 0.509 nan 8.250 nan 0.000 0.475 170 L N 3.261 124.460 121.223 -0.040 0.000 2.307 170 L HA 0.275 4.730 4.340 0.192 0.000 0.284 170 L C 0.836 177.756 176.870 0.083 0.000 1.023 170 L CA -0.559 54.268 54.840 -0.022 0.000 0.810 170 L CB 1.069 43.017 42.059 -0.185 0.000 1.231 170 L HN 0.447 nan 8.230 nan 0.000 0.423 171 N N 3.064 121.853 118.700 0.147 0.000 2.455 171 N HA 0.357 5.212 4.740 0.192 0.000 0.258 171 N C -0.387 175.221 175.510 0.162 0.000 1.158 171 N CA 0.030 53.157 53.050 0.127 0.000 0.893 171 N CB 1.049 39.587 38.487 0.085 0.000 1.173 171 N HN 0.643 nan 8.380 nan 0.000 0.503 172 A N 0.471 123.440 122.820 0.249 0.000 2.612 172 A HA 0.627 5.062 4.320 0.192 0.000 0.293 172 A C -2.809 174.948 177.584 0.288 0.000 1.075 172 A CA -1.119 51.060 52.037 0.237 0.000 0.680 172 A CB 0.997 20.104 19.000 0.179 0.000 1.279 172 A HN -0.101 nan 8.150 nan 0.000 0.411 173 P HA 0.374 nan 4.420 nan 0.000 0.268 173 P C -0.885 176.615 177.300 0.333 0.000 1.208 173 P CA -0.052 63.196 63.100 0.247 0.000 0.777 173 P CB 0.577 32.413 31.700 0.228 0.000 0.875 174 V N 2.714 122.809 119.914 0.303 0.000 2.638 174 V HA 0.457 4.692 4.120 0.192 0.000 0.306 174 V C -0.867 175.433 176.094 0.344 0.000 1.052 174 V CA -0.447 62.060 62.300 0.344 0.000 0.885 174 V CB 1.556 33.563 31.823 0.307 0.000 0.999 174 V HN 0.396 nan 8.190 nan 0.000 0.424 175 F N 3.237 123.297 119.950 0.184 0.000 2.493 175 F HA 0.737 5.377 4.527 0.188 0.000 0.329 175 F C -0.013 175.873 175.800 0.143 0.000 1.126 175 F CA -0.091 57.952 58.000 0.072 0.000 0.937 175 F CB 2.007 40.911 39.000 -0.159 0.000 1.146 175 F HN 0.438 nan 8.300 nan 0.000 0.442 176 T N 8.303 122.481 114.554 -0.627 0.000 2.833 176 T HA 0.193 4.658 4.350 0.192 0.000 0.297 176 T C 0.841 175.033 174.700 -0.846 0.000 1.015 176 T CA -0.374 61.469 62.100 -0.428 0.000 0.963 176 T CB 1.319 70.109 68.868 -0.130 0.000 0.955 176 T HN 0.744 nan 8.240 nan 0.000 0.449 177 L N 4.931 125.690 121.223 -0.774 0.000 1.990 177 L HA 0.067 4.523 4.340 0.192 0.000 0.213 177 L C 0.605 177.273 176.870 -0.337 0.000 1.072 177 L CA 1.959 56.414 54.840 -0.641 0.000 0.755 177 L CB -0.383 41.355 42.059 -0.534 0.000 0.889 177 L HN 0.553 nan 8.230 nan 0.000 0.432 178 L N 0.000 121.088 121.223 -0.224 0.000 2.949 178 L HA 0.000 4.455 4.340 0.192 0.000 0.249 178 L CA 0.000 54.755 54.840 -0.141 0.000 0.813 178 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 178 L HN 0.000 nan 8.230 nan 0.000 0.502