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 1p7g_1_W DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIXQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNXAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLXHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.595 174.600 -0.009 0.000 1.055 12 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 12 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 13 V N 2.270 122.180 119.914 -0.008 0.000 2.555 13 V HA 0.908 5.028 4.120 0.000 0.000 0.302 13 V C 0.084 176.181 176.094 0.004 0.000 1.038 13 V CA 0.153 62.452 62.300 -0.002 0.000 0.887 13 V CB 1.692 33.511 31.823 -0.006 0.000 0.991 13 V HN 1.297 nan 8.190 nan 0.000 0.434 14 T N 0.023 114.583 114.554 0.009 0.000 2.916 14 T HA 0.786 5.136 4.350 0.000 0.000 0.305 14 T C -0.593 174.117 174.700 0.017 0.000 1.119 14 T CA -0.663 61.442 62.100 0.009 0.000 1.008 14 T CB 2.034 70.903 68.868 0.001 0.000 1.129 14 T HN 0.817 nan 8.240 nan 0.000 0.480 15 T N -0.130 114.434 114.554 0.016 0.000 3.011 15 T HA 0.540 4.890 4.350 0.000 0.000 0.303 15 T C -0.792 173.906 174.700 -0.004 0.000 0.997 15 T CA -1.192 60.924 62.100 0.026 0.000 1.007 15 T CB 1.218 70.119 68.868 0.056 0.000 1.017 15 T HN 0.634 nan 8.240 nan 0.000 0.443 16 K N 3.306 123.685 120.400 -0.036 0.000 2.401 16 K HA 0.345 4.665 4.320 0.000 0.000 0.278 16 K C 0.179 176.666 176.600 -0.188 0.000 1.018 16 K CA -0.516 55.697 56.287 -0.123 0.000 0.981 16 K CB 0.489 32.883 32.500 -0.178 0.000 0.933 16 K HN 0.501 nan 8.250 nan 0.000 0.477 17 R N 2.045 122.432 120.500 -0.190 0.000 2.598 17 R HA 0.350 4.690 4.340 0.000 0.000 0.279 17 R C -0.105 176.015 176.300 -0.300 0.000 0.984 17 R CA -0.811 55.205 56.100 -0.139 0.000 0.999 17 R CB 0.236 30.514 30.300 -0.036 0.000 1.114 17 R HN 0.438 nan 8.270 nan 0.000 0.493 18 Y N -0.379 119.915 120.300 -0.010 0.000 2.374 18 Y HA 0.436 4.986 4.550 0.000 0.000 0.322 18 Y C 1.120 176.958 175.900 -0.104 0.000 1.275 18 Y CA -0.254 57.830 58.100 -0.026 0.000 1.307 18 Y CB 1.350 39.754 38.460 -0.093 0.000 1.282 18 Y HN 0.577 nan 8.280 nan 0.000 0.509 19 T N -0.795 113.790 114.554 0.052 0.000 2.900 19 T HA 0.480 4.830 4.350 0.000 0.000 0.303 19 T C -1.345 173.345 174.700 -0.016 0.000 1.142 19 T CA -0.985 61.105 62.100 -0.016 0.000 1.007 19 T CB 1.322 70.197 68.868 0.012 0.000 1.156 19 T HN 0.508 nan 8.240 nan 0.000 0.490 20 L N 4.283 125.443 121.223 -0.105 0.000 2.433 20 L HA 0.438 4.778 4.340 0.000 0.000 0.275 20 L C -1.980 174.884 176.870 -0.011 0.000 1.128 20 L CA -1.239 53.491 54.840 -0.183 0.000 0.875 20 L CB 0.098 41.976 42.059 -0.302 0.000 1.171 20 L HN 0.548 nan 8.230 nan 0.000 0.463 21 P HA 0.359 nan 4.420 nan 0.000 0.277 21 P C -2.785 174.641 177.300 0.210 0.000 1.240 21 P CA -1.494 61.717 63.100 0.185 0.000 0.798 21 P CB 0.408 32.282 31.700 0.289 0.000 0.979 22 P HA 0.232 nan 4.420 nan 0.000 0.274 22 P C 0.021 177.197 177.300 -0.206 0.000 1.246 22 P CA -0.310 62.774 63.100 -0.026 0.000 0.795 22 P CB 0.481 32.136 31.700 -0.075 0.000 1.006 23 L N 3.142 124.001 121.223 -0.606 0.000 2.439 23 L HA 0.142 4.482 4.340 0.000 0.000 0.269 23 L C -1.335 175.122 176.870 -0.688 0.000 1.179 23 L CA -1.344 52.981 54.840 -0.858 0.000 0.828 23 L CB 0.617 41.956 42.059 -1.200 0.000 1.106 23 L HN 0.337 nan 8.230 nan 0.000 0.467 24 P HA 0.044 nan 4.420 nan 0.000 0.249 24 P C -1.530 175.479 177.300 -0.484 0.000 1.241 24 P CA 0.536 63.304 63.100 -0.553 0.000 0.781 24 P CB 0.053 31.522 31.700 -0.385 0.000 1.088 25 Y N -4.450 115.739 120.300 -0.184 0.000 2.741 25 Y HA 0.669 5.219 4.550 0.000 0.000 0.339 25 Y C -0.529 175.206 175.900 -0.275 0.000 1.226 25 Y CA -2.939 55.060 58.100 -0.168 0.000 1.072 25 Y CB -0.088 38.312 38.460 -0.100 0.000 1.331 25 Y HN -0.216 nan 8.280 nan 0.000 0.453 26 A N 0.147 122.993 122.820 0.043 0.000 2.448 26 A HA 0.270 4.590 4.320 0.000 0.000 0.239 26 A C -0.086 177.476 177.584 -0.036 0.000 1.080 26 A CA -0.113 51.880 52.037 -0.074 0.000 0.779 26 A CB -0.304 18.701 19.000 0.008 0.000 1.026 26 A HN 0.812 nan 8.150 nan 0.000 0.499 27 Y N 0.625 120.948 120.300 0.038 0.000 2.483 27 Y HA -0.134 4.416 4.550 0.000 0.000 0.291 27 Y C 2.020 177.966 175.900 0.078 0.000 1.143 27 Y CA 1.777 59.903 58.100 0.043 0.000 1.289 27 Y CB -0.088 38.380 38.460 0.012 0.000 0.983 27 Y HN 0.817 nan 8.280 nan 0.000 0.556 28 N N -0.912 117.899 118.700 0.185 0.000 2.187 28 N HA 0.170 4.910 4.740 0.000 0.000 0.212 28 N C 1.144 176.699 175.510 0.075 0.000 1.152 28 N CA 0.653 53.780 53.050 0.128 0.000 0.872 28 N CB -0.161 38.386 38.487 0.101 0.000 1.025 28 N HN 0.115 nan 8.380 nan 0.000 0.514 29 A N 0.435 123.288 122.820 0.054 0.000 2.239 29 A HA 0.193 4.513 4.320 0.000 0.000 0.209 29 A C 1.614 179.146 177.584 -0.087 0.000 1.171 29 A CA 0.363 52.390 52.037 -0.017 0.000 0.768 29 A CB -0.316 18.676 19.000 -0.013 0.000 0.790 29 A HN 0.314 nan 8.150 nan 0.000 0.478 30 L N -0.551 120.648 121.223 -0.040 0.000 2.808 30 L HA 0.190 4.530 4.340 0.000 0.000 0.246 30 L C 0.085 177.051 176.870 0.159 0.000 1.153 30 L CA -0.268 54.582 54.840 0.017 0.000 0.956 30 L CB 0.072 42.121 42.059 -0.016 0.000 1.270 30 L HN 0.325 nan 8.230 nan 0.000 0.528 31 E N 2.019 122.264 120.200 0.076 0.000 2.392 31 E HA 0.050 4.400 4.350 0.000 0.000 0.259 31 E C -1.364 175.131 176.600 -0.175 0.000 1.108 31 E CA -1.390 55.004 56.400 -0.011 0.000 0.916 31 E CB 0.684 30.381 29.700 -0.005 0.000 0.989 31 E HN -0.040 nan 8.360 nan 0.000 0.432 32 P HA -0.115 nan 4.420 nan 0.000 0.236 32 P C 0.474 177.609 177.300 -0.276 0.000 1.177 32 P CA 0.995 63.883 63.100 -0.353 0.000 0.773 32 P CB 0.118 31.600 31.700 -0.363 0.000 0.878 33 Y N 1.038 121.431 120.300 0.155 0.000 2.151 33 Y HA -0.057 4.493 4.550 0.000 0.000 0.284 33 Y C 1.699 177.826 175.900 0.379 0.000 1.166 33 Y CA 0.706 58.959 58.100 0.254 0.000 1.163 33 Y CB -0.801 37.765 38.460 0.176 0.000 0.974 33 Y HN -0.091 nan 8.280 nan 0.000 0.511 34 I N 0.167 120.983 120.570 0.410 0.000 2.512 34 I HA 0.191 4.361 4.170 0.000 0.000 0.287 34 I C -0.356 175.933 176.117 0.287 0.000 1.069 34 I CA -1.073 60.492 61.300 0.440 0.000 1.056 34 I CB 1.764 40.071 38.000 0.511 0.000 1.229 34 I HN -0.098 nan 8.210 nan 0.000 0.429 35 S N 4.153 119.999 115.700 0.243 0.000 2.572 35 S HA 0.294 4.764 4.470 0.000 0.000 0.279 35 S C 1.250 175.967 174.600 0.195 0.000 1.341 35 S CA 0.018 58.317 58.200 0.164 0.000 1.043 35 S CB 1.715 64.983 63.200 0.114 0.000 0.887 35 S HN 0.765 nan 8.310 nan 0.000 0.516 36 A N 1.500 124.412 122.820 0.155 0.000 1.972 36 A HA -0.115 4.205 4.320 0.000 0.000 0.219 36 A C 2.121 179.788 177.584 0.138 0.000 1.169 36 A CA 1.619 53.760 52.037 0.172 0.000 0.635 36 A CB -1.041 18.041 19.000 0.137 0.000 0.810 36 A HN 1.040 nan 8.150 nan 0.000 0.446 37 E N -0.162 120.104 120.200 0.110 0.000 2.085 37 E HA -0.137 4.213 4.350 0.000 0.000 0.194 37 E C 0.712 177.392 176.600 0.133 0.000 0.994 37 E CA 0.561 57.013 56.400 0.086 0.000 0.801 37 E CB -0.192 29.553 29.700 0.075 0.000 0.743 37 E HN 0.660 nan 8.360 nan 0.000 0.453 41 L N 0.735 122.002 121.223 0.073 0.000 2.027 41 L HA -0.092 4.248 4.340 0.000 0.000 0.206 41 L C 2.350 179.404 176.870 0.307 0.000 1.074 41 L CA 1.949 56.861 54.840 0.120 0.000 0.745 41 L CB -0.577 41.576 42.059 0.157 0.000 0.898 41 L HN 0.470 nan 8.230 nan 0.000 0.433 42 H N -1.501 117.810 119.070 0.403 0.000 2.387 42 H HA -0.236 4.320 4.556 0.000 0.000 0.299 42 H C 2.368 178.097 175.328 0.669 0.000 1.099 42 H CA 1.631 58.056 56.048 0.628 0.000 1.315 42 H CB 0.273 30.501 29.762 0.775 0.000 1.380 42 H HN 0.365 nan 8.280 nan 0.000 0.513 43 H N 0.286 119.617 119.070 0.435 0.000 2.344 43 H HA -0.006 4.550 4.556 0.000 0.000 0.307 43 H C 1.738 177.167 175.328 0.169 0.000 1.057 43 H CA 1.091 57.310 56.048 0.285 0.000 1.373 43 H CB 0.440 30.195 29.762 -0.012 0.000 1.421 43 H HN 0.499 nan 8.280 nan 0.000 0.532 44 Q N -0.265 119.598 119.800 0.106 0.000 2.389 44 Q HA 0.002 4.342 4.340 0.000 0.000 0.204 44 Q C 1.663 177.600 176.000 -0.105 0.000 0.944 44 Q CA 0.416 56.202 55.803 -0.029 0.000 0.908 44 Q CB 0.751 29.479 28.738 -0.018 0.000 1.002 44 Q HN 0.236 nan 8.270 nan 0.000 0.493 45 K N -0.615 119.717 120.400 -0.113 0.000 2.313 45 K HA 0.104 4.424 4.320 0.000 0.000 0.215 45 K C 1.877 178.266 176.600 -0.353 0.000 1.109 45 K CA 0.516 56.648 56.287 -0.259 0.000 0.895 45 K CB -0.257 32.026 32.500 -0.363 0.000 1.234 45 K HN 0.173 nan 8.250 nan 0.000 0.463 46 H N 0.521 119.493 119.070 -0.163 0.000 2.293 46 H HA -0.101 4.455 4.556 0.000 0.000 0.300 46 H C 2.200 177.192 175.328 -0.561 0.000 1.082 46 H CA 1.741 57.553 56.048 -0.393 0.000 1.308 46 H CB -0.341 29.237 29.762 -0.306 0.000 1.375 46 H HN 0.441 nan 8.280 nan 0.000 0.495 47 H N 0.390 119.343 119.070 -0.195 0.000 2.353 47 H HA -0.169 4.387 4.556 0.000 0.000 0.300 47 H C 2.527 177.715 175.328 -0.234 0.000 1.090 47 H CA 1.285 57.194 56.048 -0.232 0.000 1.327 47 H CB 0.421 30.232 29.762 0.081 0.000 1.383 47 H HN 0.167 nan 8.280 nan 0.000 0.508 48 Q N 0.676 120.374 119.800 -0.170 0.000 2.077 48 Q HA -0.107 4.233 4.340 0.000 0.000 0.206 48 Q C 2.523 178.397 176.000 -0.211 0.000 0.989 48 Q CA 2.039 57.705 55.803 -0.229 0.000 0.853 48 Q CB -0.945 27.668 28.738 -0.209 0.000 0.907 48 Q HN 0.569 nan 8.270 nan 0.000 0.418 49 G N -1.193 107.430 108.800 -0.295 0.000 2.450 49 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 49 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 49 G C 0.825 175.615 174.900 -0.183 0.000 1.130 49 G CA 1.083 46.011 45.100 -0.287 0.000 0.760 49 G HN 0.439 nan 8.290 nan 0.000 0.557 50 Y N 0.185 120.517 120.300 0.054 0.000 2.373 50 Y HA 0.075 4.625 4.550 0.000 0.000 0.293 50 Y C 2.854 178.734 175.900 -0.034 0.000 1.129 50 Y CA -0.256 57.911 58.100 0.113 0.000 1.226 50 Y CB -0.736 37.684 38.460 -0.066 0.000 1.000 50 Y HN 0.055 nan 8.280 nan 0.000 0.549 51 V N 0.549 120.456 119.914 -0.012 0.000 2.358 51 V HA -0.263 3.858 4.120 0.000 0.000 0.246 51 V C 1.914 177.930 176.094 -0.130 0.000 1.047 51 V CA 1.903 64.091 62.300 -0.188 0.000 1.035 51 V CB -0.465 31.189 31.823 -0.281 0.000 0.658 51 V HN 0.429 nan 8.190 nan 0.000 0.452 52 N N 0.895 119.514 118.700 -0.136 0.000 2.188 52 N HA -0.101 4.639 4.740 0.000 0.000 0.184 52 N C 1.871 177.259 175.510 -0.204 0.000 1.018 52 N CA 1.566 54.534 53.050 -0.137 0.000 0.858 52 N CB -0.664 37.745 38.487 -0.131 0.000 0.989 52 N HN 0.515 nan 8.380 nan 0.000 0.426 53 G N 0.585 109.150 108.800 -0.390 0.000 2.402 53 G HA2 -0.113 3.847 3.960 0.000 0.000 0.216 53 G HA3 -0.113 3.847 3.960 0.000 0.000 0.216 53 G C 1.666 176.329 174.900 -0.394 0.000 1.162 53 G CA 1.025 45.582 45.100 -0.906 0.000 0.777 53 G HN 0.433 nan 8.290 nan 0.000 0.539 54 A N 1.312 124.052 122.820 -0.134 0.000 1.902 54 A HA -0.080 4.240 4.320 0.000 0.000 0.217 54 A C 2.278 179.882 177.584 0.034 0.000 1.181 54 A CA 1.817 53.850 52.037 -0.007 0.000 0.623 54 A CB -0.421 18.500 19.000 -0.132 0.000 0.818 54 A HN 0.337 nan 8.150 nan 0.000 0.443 55 N N 0.463 119.180 118.700 0.027 0.000 2.188 55 N HA -0.082 4.658 4.740 0.000 0.000 0.184 55 N C 1.891 177.418 175.510 0.028 0.000 1.018 55 N CA 1.453 54.541 53.050 0.063 0.000 0.858 55 N CB -0.556 37.952 38.487 0.035 0.000 0.989 55 N HN 0.469 nan 8.380 nan 0.000 0.426 56 A N 1.101 123.909 122.820 -0.020 0.000 1.902 56 A HA 0.012 4.332 4.320 0.000 0.000 0.217 56 A C 2.371 179.969 177.584 0.022 0.000 1.181 56 A CA 1.934 53.962 52.037 -0.014 0.000 0.623 56 A CB -0.792 18.176 19.000 -0.053 0.000 0.818 56 A HN 0.312 nan 8.150 nan 0.000 0.443 57 A N -0.490 122.353 122.820 0.038 0.000 1.930 57 A HA 0.014 4.334 4.320 0.000 0.000 0.217 57 A C 2.140 179.770 177.584 0.076 0.000 1.175 57 A CA 1.400 53.480 52.037 0.071 0.000 0.627 57 A CB -0.536 18.529 19.000 0.109 0.000 0.815 57 A HN 0.464 nan 8.150 nan 0.000 0.443 58 L N -1.037 120.238 121.223 0.087 0.000 2.141 58 L HA -0.141 4.199 4.340 0.000 0.000 0.209 58 L C 2.564 179.484 176.870 0.083 0.000 1.094 58 L CA 1.404 56.304 54.840 0.101 0.000 0.763 58 L CB -0.291 41.848 42.059 0.133 0.000 0.908 58 L HN 0.398 nan 8.230 nan 0.000 0.437 59 E N 0.672 120.911 120.200 0.065 0.000 2.106 59 E HA -0.196 4.154 4.350 0.000 0.000 0.192 59 E C 2.069 178.708 176.600 0.065 0.000 0.984 59 E CA 1.358 57.790 56.400 0.054 0.000 0.806 59 E CB 0.114 29.835 29.700 0.036 0.000 0.750 59 E HN 0.272 nan 8.360 nan 0.000 0.458 60 K N -0.260 120.180 120.400 0.066 0.000 2.057 60 K HA -0.048 4.272 4.320 0.000 0.000 0.206 60 K C 2.204 178.874 176.600 0.117 0.000 1.050 60 K CA 1.085 57.417 56.287 0.075 0.000 0.935 60 K CB -0.144 32.387 32.500 0.052 0.000 0.715 60 K HN 0.162 nan 8.250 nan 0.000 0.439 61 L N 0.969 122.262 121.223 0.117 0.000 2.046 61 L HA -0.196 4.144 4.340 0.000 0.000 0.208 61 L C 2.602 179.598 176.870 0.210 0.000 1.077 61 L CA 1.270 56.217 54.840 0.178 0.000 0.747 61 L CB -0.316 41.827 42.059 0.139 0.000 0.896 61 L HN 0.295 nan 8.230 nan 0.000 0.432 62 E N 0.471 120.750 120.200 0.131 0.000 2.058 62 E HA -0.256 4.094 4.350 0.000 0.000 0.194 62 E C 2.178 178.827 176.600 0.082 0.000 0.997 62 E CA 1.363 57.819 56.400 0.092 0.000 0.801 62 E CB 0.139 29.877 29.700 0.063 0.000 0.746 62 E HN 0.338 nan 8.360 nan 0.000 0.450 63 K N -0.267 120.190 120.400 0.095 0.000 2.097 63 K HA -0.163 4.157 4.320 0.000 0.000 0.206 63 K C 2.077 178.738 176.600 0.102 0.000 1.049 63 K CA 1.272 57.607 56.287 0.080 0.000 0.933 63 K CB -0.320 32.228 32.500 0.080 0.000 0.717 63 K HN 0.182 nan 8.250 nan 0.000 0.442 64 F N 2.254 122.214 119.950 0.018 0.000 2.134 64 F HA -0.169 4.358 4.527 0.000 0.000 0.299 64 F C 1.992 177.802 175.800 0.016 0.000 1.097 64 F CA 1.456 59.466 58.000 0.017 0.000 1.264 64 F CB -0.060 38.953 39.000 0.021 0.000 1.001 64 F HN -0.150 nan 8.300 nan 0.000 0.479 65 R N 0.334 120.725 120.500 -0.181 0.000 2.115 65 R HA -0.069 4.271 4.340 0.000 0.000 0.230 65 R C 2.000 178.179 176.300 -0.202 0.000 1.111 65 R CA 1.387 57.324 56.100 -0.272 0.000 0.976 65 R CB -0.324 29.950 30.300 -0.044 0.000 0.870 65 R HN 0.282 nan 8.270 nan 0.000 0.445 66 K N -0.289 120.047 120.400 -0.107 0.000 2.486 66 K HA 0.034 4.354 4.320 0.000 0.000 0.194 66 K C 0.912 177.456 176.600 -0.094 0.000 1.033 66 K CA 0.619 56.862 56.287 -0.074 0.000 1.004 66 K CB 0.358 32.842 32.500 -0.028 0.000 0.798 66 K HN 0.395 nan 8.250 nan 0.000 0.495 67 G N 1.826 110.534 108.800 -0.153 0.000 2.148 67 G HA2 -0.311 3.649 3.960 0.000 0.000 0.254 67 G HA3 -0.311 3.649 3.960 0.000 0.000 0.254 67 G C 0.493 175.363 174.900 -0.050 0.000 0.981 67 G CA 0.647 45.666 45.100 -0.134 0.000 0.670 67 G HN 0.499 nan 8.290 nan 0.000 0.528 68 E N -0.255 119.933 120.200 -0.020 0.000 2.299 68 E HA 0.451 4.801 4.350 0.000 0.000 0.193 68 E C 1.169 177.792 176.600 0.038 0.000 0.998 68 E CA 0.822 57.228 56.400 0.010 0.000 0.851 68 E CB 0.326 30.033 29.700 0.012 0.000 0.795 68 E HN 0.987 nan 8.360 nan 0.000 0.492 69 A N 0.639 123.503 122.820 0.073 0.000 2.572 69 A HA 0.368 4.688 4.320 0.000 0.000 0.295 69 A C -0.591 177.118 177.584 0.208 0.000 1.072 69 A CA -0.892 51.211 52.037 0.110 0.000 0.691 69 A CB 1.623 20.682 19.000 0.100 0.000 1.291 69 A HN -0.159 nan 8.150 nan 0.000 0.404 70 Q N -0.220 119.687 119.800 0.178 0.000 2.226 70 Q HA 0.672 5.012 4.340 0.000 0.000 0.171 70 Q C -0.571 175.510 176.000 0.136 0.000 1.077 70 Q CA -0.191 55.749 55.803 0.228 0.000 1.135 70 Q CB 1.037 29.848 28.738 0.120 0.000 1.413 70 Q HN 0.787 nan 8.270 nan 0.000 0.589 71 I N -0.140 120.412 120.570 -0.031 0.000 2.771 71 I HA 0.031 4.201 4.170 0.000 0.000 0.291 71 I C -1.683 174.332 176.117 -0.171 0.000 1.527 71 I CA -0.343 60.858 61.300 -0.164 0.000 1.024 71 I CB 2.285 40.025 38.000 -0.433 0.000 1.388 71 I HN 0.427 nan 8.210 nan 0.000 0.447 72 D N 6.941 127.275 120.400 -0.112 0.000 2.494 72 D HA 0.120 4.760 4.640 0.000 0.000 0.217 72 D C 0.953 177.187 176.300 -0.110 0.000 1.153 72 D CA -0.154 53.795 54.000 -0.085 0.000 0.954 72 D CB 0.861 41.634 40.800 -0.044 0.000 1.034 72 D HN 0.530 nan 8.370 nan 0.000 0.518 73 I N 4.241 124.717 120.570 -0.158 0.000 2.194 73 I HA -0.242 3.928 4.170 0.000 0.000 0.246 73 I C 2.317 178.387 176.117 -0.079 0.000 1.093 73 I CA 1.496 62.700 61.300 -0.160 0.000 1.355 73 I CB -0.125 37.769 38.000 -0.177 0.000 1.046 73 I HN 0.359 nan 8.210 nan 0.000 0.413 74 R N 0.169 120.636 120.500 -0.054 0.000 2.073 74 R HA -0.153 4.187 4.340 0.000 0.000 0.234 74 R C 2.284 178.575 176.300 -0.014 0.000 1.134 74 R CA 1.599 57.683 56.100 -0.027 0.000 0.952 74 R CB -0.470 29.818 30.300 -0.021 0.000 0.850 74 R HN 0.449 nan 8.270 nan 0.000 0.433 75 A N 0.145 122.954 122.820 -0.018 0.000 1.877 75 A HA -0.104 4.216 4.320 0.000 0.000 0.216 75 A C 2.255 179.847 177.584 0.014 0.000 1.186 75 A CA 1.670 53.706 52.037 -0.003 0.000 0.620 75 A CB -0.550 18.447 19.000 -0.006 0.000 0.822 75 A HN 0.239 nan 8.150 nan 0.000 0.443 76 V N 0.153 120.066 119.914 -0.001 0.000 2.427 76 V HA -0.207 3.913 4.120 0.000 0.000 0.248 76 V C 2.462 178.579 176.094 0.038 0.000 1.051 76 V CA 1.724 64.035 62.300 0.017 0.000 1.048 76 V CB -0.701 31.112 31.823 -0.016 0.000 0.666 76 V HN 0.549 nan 8.190 nan 0.000 0.456 77 L N -0.751 120.483 121.223 0.019 0.000 2.217 77 L HA -0.072 4.268 4.340 0.000 0.000 0.211 77 L C 2.721 179.626 176.870 0.058 0.000 1.107 77 L CA 1.177 56.038 54.840 0.036 0.000 0.783 77 L CB -0.508 41.562 42.059 0.017 0.000 0.919 77 L HN 0.251 nan 8.230 nan 0.000 0.442 78 R N -0.025 120.507 120.500 0.053 0.000 2.073 78 R HA -0.124 4.216 4.340 0.000 0.000 0.229 78 R C 1.891 178.260 176.300 0.115 0.000 1.120 78 R CA 1.306 57.446 56.100 0.068 0.000 0.967 78 R CB -0.172 30.150 30.300 0.036 0.000 0.862 78 R HN 0.291 nan 8.270 nan 0.000 0.436 79 D N 0.791 121.266 120.400 0.125 0.000 2.097 79 D HA -0.164 4.476 4.640 0.000 0.000 0.195 79 D C 1.841 178.330 176.300 0.316 0.000 0.989 79 D CA 0.936 55.070 54.000 0.224 0.000 0.827 79 D CB -0.247 40.684 40.800 0.219 0.000 0.966 79 D HN 0.034 nan 8.370 nan 0.000 0.456 80 L N 0.683 122.029 121.223 0.206 0.000 2.012 80 L HA -0.149 4.191 4.340 0.000 0.000 0.210 80 L C 2.300 179.246 176.870 0.126 0.000 1.073 80 L CA 1.786 56.725 54.840 0.165 0.000 0.748 80 L CB -1.009 41.111 42.059 0.102 0.000 0.891 80 L HN -0.078 nan 8.230 nan 0.000 0.431 81 S N -1.251 114.516 115.700 0.112 0.000 2.356 81 S HA -0.262 4.208 4.470 0.000 0.000 0.223 81 S C 2.063 176.714 174.600 0.084 0.000 1.032 81 S CA 1.539 59.786 58.200 0.079 0.000 1.005 81 S CB -0.755 62.497 63.200 0.087 0.000 0.867 81 S HN 0.553 nan 8.310 nan 0.000 0.449 82 F N 1.663 121.607 119.950 -0.010 0.000 2.069 82 F HA -0.116 4.412 4.527 0.000 0.000 0.298 82 F C 2.095 177.826 175.800 -0.115 0.000 1.113 82 F CA 2.474 60.441 58.000 -0.054 0.000 1.214 82 F CB -0.872 38.050 39.000 -0.129 0.000 0.978 82 F HN 0.376 nan 8.300 nan 0.000 0.474 83 H N -0.756 118.334 119.070 0.032 0.000 2.357 83 H HA -0.107 4.449 4.556 0.000 0.000 0.301 83 H C 1.976 177.183 175.328 -0.203 0.000 1.082 83 H CA 1.521 57.514 56.048 -0.092 0.000 1.342 83 H CB -0.431 29.421 29.762 0.151 0.000 1.389 83 H HN 0.311 nan 8.280 nan 0.000 0.511 84 L N 1.050 122.239 121.223 -0.057 0.000 2.042 84 L HA -0.202 4.138 4.340 0.000 0.000 0.210 84 L C 1.351 178.077 176.870 -0.239 0.000 1.076 84 L CA 1.849 56.575 54.840 -0.192 0.000 0.749 84 L CB -0.576 41.377 42.059 -0.176 0.000 0.893 84 L HN 0.201 nan 8.230 nan 0.000 0.432 85 N N -0.853 117.687 118.700 -0.266 0.000 2.244 85 N HA -0.087 4.653 4.740 0.000 0.000 0.183 85 N C 1.773 176.961 175.510 -0.537 0.000 1.016 85 N CA 0.987 53.835 53.050 -0.337 0.000 0.866 85 N CB -0.418 37.957 38.487 -0.186 0.000 0.980 85 N HN 0.507 nan 8.380 nan 0.000 0.430 86 G N 0.102 108.419 108.800 -0.805 0.000 2.421 86 G HA2 -0.337 3.623 3.960 0.000 0.000 0.216 86 G HA3 -0.337 3.623 3.960 0.000 0.000 0.216 86 G C 1.380 175.954 174.900 -0.544 0.000 1.171 86 G CA 1.143 45.406 45.100 -1.396 0.000 0.775 86 G HN 0.372 nan 8.290 nan 0.000 0.543 87 H N 0.950 119.813 119.070 -0.346 0.000 2.321 87 H HA 0.061 4.618 4.556 0.000 0.000 0.300 87 H C 2.516 177.765 175.328 -0.131 0.000 1.087 87 H CA 1.503 57.493 56.048 -0.096 0.000 1.319 87 H CB -0.328 29.416 29.762 -0.031 0.000 1.379 87 H HN 0.351 nan 8.280 nan 0.000 0.501 88 I N -0.189 120.172 120.570 -0.348 0.000 2.179 88 I HA -0.264 3.906 4.170 0.000 0.000 0.242 88 I C 2.335 178.218 176.117 -0.391 0.000 1.088 88 I CA 1.175 62.245 61.300 -0.384 0.000 1.357 88 I CB -0.268 37.530 38.000 -0.337 0.000 1.051 88 I HN 0.223 nan 8.210 nan 0.000 0.409 89 L N -0.508 120.399 121.223 -0.527 0.000 2.109 89 L HA -0.189 4.151 4.340 0.000 0.000 0.207 89 L C 2.542 179.055 176.870 -0.595 0.000 1.086 89 L CA 1.250 55.634 54.840 -0.760 0.000 0.760 89 L CB -0.810 40.360 42.059 -1.483 0.000 0.910 89 L HN 0.268 nan 8.230 nan 0.000 0.437 90 H N -0.931 117.807 119.070 -0.553 0.000 2.423 90 H HA -0.070 4.486 4.556 0.000 0.000 0.297 90 H C 2.509 177.540 175.328 -0.495 0.000 1.075 90 H CA 1.350 57.025 56.048 -0.622 0.000 1.342 90 H CB 0.079 29.195 29.762 -1.077 0.000 1.395 90 H HN 0.155 nan 8.280 nan 0.000 0.530 91 S N -0.385 115.242 115.700 -0.121 0.000 2.423 91 S HA -0.053 4.417 4.470 0.000 0.000 0.231 91 S C 1.992 176.622 174.600 0.051 0.000 1.014 91 S CA 0.912 59.174 58.200 0.104 0.000 0.965 91 S CB 0.025 63.217 63.200 -0.012 0.000 0.785 91 S HN 0.355 nan 8.310 nan 0.000 0.495 92 I N -0.305 120.234 120.570 -0.051 0.000 2.867 92 I HA 0.000 4.170 4.170 0.000 0.000 0.265 92 I C 1.970 178.131 176.117 0.073 0.000 1.162 92 I CA 0.414 61.717 61.300 0.004 0.000 1.471 92 I CB -0.227 37.748 38.000 -0.041 0.000 1.123 92 I HN 0.184 nan 8.210 nan 0.000 0.440 93 F N 1.752 121.595 119.950 -0.179 0.000 2.043 93 F HA -0.257 4.270 4.527 0.000 0.000 0.297 93 F C 2.115 177.932 175.800 0.028 0.000 1.121 93 F CA 1.639 59.556 58.000 -0.139 0.000 1.199 93 F CB -0.706 38.025 39.000 -0.448 0.000 0.968 93 F HN 0.026 nan 8.300 nan 0.000 0.478 94 W N 1.400 122.816 121.300 0.193 0.000 2.315 94 W HA -0.204 4.456 4.660 0.000 0.000 0.323 94 W C -0.101 176.448 176.519 0.051 0.000 1.233 94 W CA 0.928 58.322 57.345 0.083 0.000 1.267 94 W CB -2.320 27.203 29.460 0.106 0.000 1.160 94 W HN 0.059 nan 8.180 nan 0.000 0.474 95 P HA -0.120 nan 4.420 nan 0.000 0.223 95 P C -0.154 177.197 177.300 0.085 0.000 1.151 95 P CA 1.227 64.415 63.100 0.146 0.000 0.787 95 P CB -0.276 31.487 31.700 0.105 0.000 0.788 99 P HA 0.301 nan 4.420 nan 0.000 0.267 99 P C -2.467 174.792 177.300 -0.069 0.000 1.200 99 P CA -0.327 62.698 63.100 -0.124 0.000 0.772 99 P CB -0.264 31.392 31.700 -0.074 0.000 0.855 100 P HA -0.089 nan 4.420 nan 0.000 0.264 100 P C 1.087 178.384 177.300 -0.006 0.000 1.173 100 P CA 1.960 65.047 63.100 -0.021 0.000 0.761 100 P CB 0.023 31.763 31.700 0.066 0.000 0.794 101 G N 2.441 111.236 108.800 -0.009 0.000 4.391 101 G HA2 -0.305 3.655 3.960 0.000 0.000 0.210 101 G HA3 -0.305 3.655 3.960 0.000 0.000 0.210 101 G C 1.301 176.203 174.900 0.002 0.000 1.547 101 G CA 0.436 45.537 45.100 0.001 0.000 1.103 101 G HN 0.602 nan 8.290 nan 0.000 0.637 102 K N 1.728 122.126 120.400 -0.003 0.000 2.103 102 K HA 0.249 4.569 4.320 0.000 0.000 0.204 102 K C 1.375 177.972 176.600 -0.004 0.000 1.052 102 K CA 1.354 57.643 56.287 0.004 0.000 0.945 102 K CB -0.391 32.111 32.500 0.003 0.000 0.722 102 K HN 0.698 nan 8.250 nan 0.000 0.443 103 G N -0.204 108.568 108.800 -0.047 0.000 2.388 103 G HA2 0.539 4.499 3.960 0.000 0.000 0.330 103 G HA3 0.539 4.499 3.960 0.000 0.000 0.330 103 G C -0.500 174.348 174.900 -0.087 0.000 1.142 103 G CA -0.050 44.986 45.100 -0.107 0.000 0.908 103 G HN 0.509 nan 8.290 nan 0.000 0.473 104 G N -0.388 108.384 108.800 -0.048 0.000 2.525 104 G HA2 0.572 4.532 3.960 0.000 0.000 0.685 104 G HA3 0.572 4.532 3.960 0.000 0.000 0.685 104 G C 0.550 175.541 174.900 0.151 0.000 1.290 104 G CA 0.425 45.535 45.100 0.016 0.000 0.915 104 G HN 2.798 nan 8.290 nan 0.000 0.548 105 G N -0.796 108.066 108.800 0.103 0.000 2.750 105 G HA2 0.129 4.089 3.960 0.000 0.000 0.228 105 G HA3 0.129 4.089 3.960 0.000 0.000 0.228 105 G C 0.044 174.874 174.900 -0.116 0.000 1.367 105 G CA 0.685 45.789 45.100 0.008 0.000 0.871 105 G HN 1.280 nan 8.290 nan 0.000 0.560 106 K N 1.406 121.561 120.400 -0.408 0.000 2.087 106 K HA 0.550 4.870 4.320 0.000 0.000 0.255 106 K C -1.795 174.153 176.600 -1.087 0.000 0.988 106 K CA -1.057 54.644 56.287 -0.976 0.000 0.915 106 K CB 1.243 33.226 32.500 -0.862 0.000 1.043 106 K HN 0.507 nan 8.250 nan 0.000 0.457 107 P HA 0.182 nan 4.420 nan 0.000 0.278 107 P C -0.517 176.404 177.300 -0.632 0.000 1.258 107 P CA -0.378 61.966 63.100 -1.260 0.000 0.811 107 P CB 1.348 32.065 31.700 -1.639 0.000 1.063 108 G N -1.283 107.296 108.800 -0.369 0.000 3.264 108 G HA2 0.576 4.537 3.960 0.000 0.000 0.168 108 G HA3 0.576 4.537 3.960 0.000 0.000 0.168 108 G C 0.282 175.093 174.900 -0.149 0.000 1.145 108 G CA -0.161 44.803 45.100 -0.226 0.000 0.855 108 G HN 0.749 nan 8.290 nan 0.000 0.629 109 G N -0.211 108.534 108.800 -0.092 0.000 2.546 109 G HA2 -0.274 3.686 3.960 0.000 0.000 0.346 109 G HA3 -0.274 3.686 3.960 0.000 0.000 0.346 109 G C 1.088 175.958 174.900 -0.049 0.000 1.334 109 G CA 0.758 45.826 45.100 -0.054 0.000 0.925 109 G HN 0.623 nan 8.290 nan 0.000 0.537 110 K N -0.883 119.505 120.400 -0.021 0.000 2.209 110 K HA -0.037 4.283 4.320 0.000 0.000 0.204 110 K C 2.527 179.133 176.600 0.011 0.000 1.048 110 K CA 1.387 57.673 56.287 -0.002 0.000 0.940 110 K CB -0.470 32.037 32.500 0.013 0.000 0.729 110 K HN 0.454 nan 8.250 nan 0.000 0.451 111 I N 1.145 121.717 120.570 0.004 0.000 2.226 111 I HA -0.215 3.955 4.170 0.000 0.000 0.245 111 I C 1.921 177.993 176.117 -0.074 0.000 1.100 111 I CA 1.288 62.596 61.300 0.013 0.000 1.374 111 I CB -0.399 37.638 38.000 0.062 0.000 1.057 111 I HN 0.091 nan 8.210 nan 0.000 0.413 112 A N -0.122 122.610 122.820 -0.148 0.000 1.898 112 A HA -0.190 4.130 4.320 0.000 0.000 0.216 112 A C 2.012 179.533 177.584 -0.105 0.000 1.181 112 A CA 1.942 53.853 52.037 -0.210 0.000 0.620 112 A CB -0.820 18.026 19.000 -0.257 0.000 0.819 112 A HN 0.497 nan 8.150 nan 0.000 0.442 113 D N 0.329 120.691 120.400 -0.063 0.000 2.084 113 D HA -0.118 4.522 4.640 0.000 0.000 0.194 113 D C 2.013 178.308 176.300 -0.008 0.000 0.990 113 D CA 1.207 55.184 54.000 -0.037 0.000 0.826 113 D CB -0.421 40.361 40.800 -0.031 0.000 0.971 113 D HN 0.436 nan 8.370 nan 0.000 0.453 114 L N 0.728 121.982 121.223 0.053 0.000 2.083 114 L HA -0.113 4.227 4.340 0.000 0.000 0.209 114 L C 2.628 179.653 176.870 0.258 0.000 1.083 114 L CA 0.580 55.511 54.840 0.152 0.000 0.752 114 L CB -0.318 41.943 42.059 0.337 0.000 0.899 114 L HN 0.013 nan 8.230 nan 0.000 0.433 115 I N 0.063 120.747 120.570 0.189 0.000 2.226 115 I HA -0.289 3.881 4.170 0.000 0.000 0.245 115 I C 2.217 178.520 176.117 0.310 0.000 1.100 115 I CA 1.139 62.583 61.300 0.241 0.000 1.374 115 I CB -0.365 37.551 38.000 -0.141 0.000 1.057 115 I HN 0.388 nan 8.210 nan 0.000 0.413 116 N N 0.900 119.675 118.700 0.125 0.000 2.188 116 N HA -0.193 4.547 4.740 0.000 0.000 0.184 116 N C 1.769 177.304 175.510 0.042 0.000 1.018 116 N CA 1.039 54.144 53.050 0.093 0.000 0.858 116 N CB -0.231 38.267 38.487 0.017 0.000 0.989 116 N HN 0.391 nan 8.380 nan 0.000 0.426 117 K N 0.353 120.709 120.400 -0.073 0.000 1.991 117 K HA -0.096 4.224 4.320 0.000 0.000 0.212 117 K C 1.446 177.827 176.600 -0.365 0.000 1.049 117 K CA 1.372 57.466 56.287 -0.321 0.000 0.932 117 K CB -0.130 31.979 32.500 -0.653 0.000 0.717 117 K HN -0.001 nan 8.250 nan 0.000 0.441 118 F N -0.821 119.163 119.950 0.056 0.000 2.512 118 F HA 0.087 4.614 4.527 0.000 0.000 0.296 118 F C 1.359 176.946 175.800 -0.354 0.000 1.110 118 F CA 0.463 58.368 58.000 -0.159 0.000 1.446 118 F CB 0.136 38.986 39.000 -0.250 0.000 1.092 118 F HN 0.001 nan 8.300 nan 0.000 0.554 119 F N -1.489 118.597 119.950 0.226 0.000 2.727 119 F HA 0.444 4.971 4.527 0.000 0.000 0.302 119 F C 2.003 177.874 175.800 0.118 0.000 1.107 119 F CA 0.423 58.541 58.000 0.198 0.000 1.277 119 F CB 0.092 39.258 39.000 0.277 0.000 1.079 119 F HN -0.002 nan 8.300 nan 0.000 0.594 120 G N 0.473 109.411 108.800 0.230 0.000 2.317 120 G HA2 -0.200 3.760 3.960 0.000 0.000 0.227 120 G HA3 -0.200 3.760 3.960 0.000 0.000 0.227 120 G C 0.275 175.251 174.900 0.127 0.000 1.042 120 G CA 0.187 45.365 45.100 0.130 0.000 0.623 120 G HN 0.840 nan 8.290 nan 0.000 0.509 121 S N -1.627 114.183 115.700 0.184 0.000 2.597 121 S HA 0.555 5.026 4.470 0.000 0.000 0.274 121 S C 0.181 174.892 174.600 0.186 0.000 1.132 121 S CA 0.393 58.680 58.200 0.145 0.000 0.835 121 S CB 0.753 64.009 63.200 0.093 0.000 1.092 121 S HN 1.327 nan 8.310 nan 0.000 0.457 122 F N 1.901 121.848 119.950 -0.005 0.000 2.202 122 F HA 0.045 4.572 4.527 0.000 0.000 0.301 122 F C 1.903 177.708 175.800 0.008 0.000 1.082 122 F CA 2.114 60.099 58.000 -0.023 0.000 1.313 122 F CB -0.485 38.433 39.000 -0.136 0.000 1.024 122 F HN 0.774 nan 8.300 nan 0.000 0.495 123 E N 0.421 120.563 120.200 -0.097 0.000 2.031 123 E HA -0.221 4.129 4.350 0.000 0.000 0.193 123 E C 2.107 178.599 176.600 -0.179 0.000 0.994 123 E CA 1.574 57.851 56.400 -0.205 0.000 0.800 123 E CB -0.387 29.269 29.700 -0.074 0.000 0.752 123 E HN 0.175 nan 8.360 nan 0.000 0.447 124 K N 0.367 120.752 120.400 -0.025 0.000 2.026 124 K HA -0.137 4.183 4.320 0.000 0.000 0.208 124 K C 1.902 178.527 176.600 0.041 0.000 1.048 124 K CA 1.224 57.542 56.287 0.052 0.000 0.929 124 K CB -0.747 31.855 32.500 0.170 0.000 0.713 124 K HN 0.186 nan 8.250 nan 0.000 0.439 125 F N 1.519 121.388 119.950 -0.135 0.000 2.069 125 F HA -0.193 4.334 4.527 0.000 0.000 0.298 125 F C 2.013 177.636 175.800 -0.294 0.000 1.113 125 F CA 2.272 60.009 58.000 -0.438 0.000 1.214 125 F CB -0.502 38.076 39.000 -0.702 0.000 0.978 125 F HN 0.073 nan 8.300 nan 0.000 0.474 126 K N 0.263 120.203 120.400 -0.767 0.000 2.152 126 K HA -0.264 4.057 4.320 0.000 0.000 0.206 126 K C 2.256 178.583 176.600 -0.454 0.000 1.048 126 K CA 1.730 57.453 56.287 -0.940 0.000 0.933 126 K CB -0.356 31.349 32.500 -1.326 0.000 0.721 126 K HN 0.643 nan 8.250 nan 0.000 0.447 127 E N 0.532 120.549 120.200 -0.305 0.000 2.046 127 E HA -0.223 4.128 4.350 0.000 0.000 0.190 127 E C 1.884 178.440 176.600 -0.072 0.000 0.982 127 E CA 1.045 57.362 56.400 -0.139 0.000 0.800 127 E CB -0.008 29.639 29.700 -0.089 0.000 0.756 127 E HN 0.364 nan 8.360 nan 0.000 0.449 128 E N -0.504 119.659 120.200 -0.062 0.000 2.077 128 E HA -0.195 4.155 4.350 0.000 0.000 0.193 128 E C 1.857 178.454 176.600 -0.004 0.000 0.989 128 E CA 1.083 57.495 56.400 0.019 0.000 0.800 128 E CB -0.185 29.620 29.700 0.174 0.000 0.746 128 E HN 0.313 nan 8.360 nan 0.000 0.452 129 F N 0.840 120.631 119.950 -0.265 0.000 2.084 129 F HA -0.159 4.368 4.527 0.000 0.000 0.296 129 F C 2.513 178.286 175.800 -0.045 0.000 1.111 129 F CA 1.623 59.516 58.000 -0.179 0.000 1.224 129 F CB -0.345 38.460 39.000 -0.324 0.000 0.991 129 F HN -0.046 nan 8.300 nan 0.000 0.471 130 S N 0.079 115.925 115.700 0.244 0.000 2.365 130 S HA -0.251 4.219 4.470 0.000 0.000 0.225 130 S C 1.899 176.488 174.600 -0.018 0.000 1.039 130 S CA 1.433 59.742 58.200 0.183 0.000 1.033 130 S CB -0.411 62.924 63.200 0.225 0.000 0.887 130 S HN 0.433 nan 8.310 nan 0.000 0.447 131 Q N 0.860 120.639 119.800 -0.035 0.000 2.079 131 Q HA 0.075 4.415 4.340 0.000 0.000 0.200 131 Q C 2.562 178.497 176.000 -0.108 0.000 0.974 131 Q CA 1.380 57.146 55.803 -0.061 0.000 0.840 131 Q CB -0.851 27.864 28.738 -0.038 0.000 0.898 131 Q HN 0.566 nan 8.270 nan 0.000 0.430 132 A N 1.210 123.942 122.820 -0.147 0.000 1.883 132 A HA -0.156 4.164 4.320 0.000 0.000 0.217 132 A C 2.328 179.760 177.584 -0.253 0.000 1.186 132 A CA 2.223 54.142 52.037 -0.196 0.000 0.624 132 A CB -0.745 18.105 19.000 -0.250 0.000 0.822 132 A HN 0.373 nan 8.150 nan 0.000 0.444 133 A N -0.325 122.289 122.820 -0.345 0.000 1.873 133 A HA -0.133 4.187 4.320 0.000 0.000 0.215 133 A C 2.088 179.539 177.584 -0.222 0.000 1.186 133 A CA 1.727 53.562 52.037 -0.337 0.000 0.616 133 A CB -0.433 18.311 19.000 -0.426 0.000 0.823 133 A HN 0.534 nan 8.150 nan 0.000 0.442 134 K N -0.137 120.159 120.400 -0.174 0.000 2.283 134 K HA -0.030 4.291 4.320 0.000 0.000 0.202 134 K C 0.679 177.211 176.600 -0.114 0.000 1.048 134 K CA 1.014 57.221 56.287 -0.135 0.000 0.948 134 K CB -0.084 32.357 32.500 -0.098 0.000 0.742 134 K HN 0.373 nan 8.250 nan 0.000 0.458 135 N N 0.803 119.434 118.700 -0.115 0.000 2.268 135 N HA 0.027 4.767 4.740 0.000 0.000 0.204 135 N C -0.551 174.896 175.510 -0.106 0.000 1.124 135 N CA 0.092 53.084 53.050 -0.096 0.000 0.838 135 N CB 0.707 39.145 38.487 -0.080 0.000 0.994 135 N HN -0.113 nan 8.380 nan 0.000 0.489 136 V N 1.672 121.508 119.914 -0.129 0.000 2.585 136 V HA -0.031 4.089 4.120 0.000 0.000 0.296 136 V C 0.776 176.792 176.094 -0.129 0.000 1.035 136 V CA -0.041 62.178 62.300 -0.136 0.000 1.084 136 V CB 0.942 32.667 31.823 -0.162 0.000 0.953 136 V HN 0.183 nan 8.190 nan 0.000 0.483 137 E N 4.143 124.268 120.200 -0.125 0.000 2.130 137 E HA 0.506 4.856 4.350 0.000 0.000 0.284 137 E C 0.575 177.078 176.600 -0.161 0.000 1.018 137 E CA 0.617 56.944 56.400 -0.120 0.000 0.817 137 E CB 0.607 30.248 29.700 -0.099 0.000 1.078 137 E HN 1.001 nan 8.360 nan 0.000 0.396 138 G N 2.029 110.726 108.800 -0.172 0.000 2.642 138 G HA2 -0.260 3.700 3.960 0.000 0.000 0.231 138 G HA3 -0.260 3.700 3.960 0.000 0.000 0.231 138 G C -0.041 174.652 174.900 -0.345 0.000 1.338 138 G CA -0.425 44.531 45.100 -0.241 0.000 0.883 138 G HN 1.064 nan 8.290 nan 0.000 0.570 139 V N -1.035 118.539 119.914 -0.567 0.000 3.083 139 V HA 0.933 5.053 4.120 0.000 0.000 0.306 139 V C 1.199 176.822 176.094 -0.785 0.000 1.077 139 V CA 1.051 62.806 62.300 -0.909 0.000 1.073 139 V CB 0.841 31.576 31.823 -1.814 0.000 1.081 139 V HN 2.885 nan 8.190 nan 0.000 0.474 140 G N 1.004 109.394 108.800 -0.684 0.000 2.367 140 G HA2 0.380 4.340 3.960 0.000 0.000 0.272 140 G HA3 0.380 4.340 3.960 0.000 0.000 0.272 140 G C -2.155 172.730 174.900 -0.026 0.000 1.271 140 G CA -0.452 44.569 45.100 -0.131 0.000 0.893 140 G HN 0.945 nan 8.290 nan 0.000 0.485 141 W N -0.592 120.650 121.300 -0.097 0.000 3.047 141 W HA 0.812 5.472 4.660 0.000 0.000 0.341 141 W C -0.037 176.342 176.519 -0.232 0.000 1.225 141 W CA -0.227 57.035 57.345 -0.139 0.000 1.150 141 W CB 2.088 31.494 29.460 -0.089 0.000 1.470 141 W HN 1.105 nan 8.180 nan 0.000 0.578 142 A N 2.263 125.043 122.820 -0.067 0.000 2.343 142 A HA 0.918 5.238 4.320 0.000 0.000 0.316 142 A C -1.073 176.417 177.584 -0.158 0.000 1.104 142 A CA -0.747 51.062 52.037 -0.378 0.000 0.768 142 A CB 0.605 19.038 19.000 -0.945 0.000 1.213 142 A HN 0.719 nan 8.150 nan 0.000 0.456 143 I N -0.108 120.484 120.570 0.035 0.000 2.865 143 I HA 0.773 4.943 4.170 0.000 0.000 0.302 143 I C -1.393 175.038 176.117 0.524 0.000 1.140 143 I CA -1.210 60.312 61.300 0.369 0.000 1.021 143 I CB 2.069 40.200 38.000 0.219 0.000 1.233 143 I HN 0.509 nan 8.210 nan 0.000 0.427 144 L N 6.541 128.136 121.223 0.620 0.000 2.287 144 L HA 0.770 5.110 4.340 0.000 0.000 0.287 144 L C -0.474 176.602 176.870 0.343 0.000 1.022 144 L CA -0.284 54.875 54.840 0.531 0.000 0.814 144 L CB 1.435 43.807 42.059 0.523 0.000 1.217 144 L HN 0.650 nan 8.230 nan 0.000 0.420 145 V N 2.721 122.805 119.914 0.284 0.000 3.046 145 V HA 0.579 4.699 4.120 0.000 0.000 0.316 145 V C -1.345 174.869 176.094 0.200 0.000 1.104 145 V CA -0.897 61.531 62.300 0.213 0.000 1.006 145 V CB 1.641 33.555 31.823 0.151 0.000 1.058 145 V HN 0.734 nan 8.190 nan 0.000 0.440 146 Y N 1.408 121.755 120.300 0.078 0.000 2.342 146 Y HA 0.571 5.121 4.550 0.000 0.000 0.338 146 Y C 0.169 176.080 175.900 0.018 0.000 0.965 146 Y CA -0.410 57.715 58.100 0.043 0.000 1.159 146 Y CB 1.337 39.826 38.460 0.050 0.000 1.157 146 Y HN 0.901 nan 8.280 nan 0.000 0.486 147 E N 8.847 128.780 120.200 -0.445 0.000 2.046 147 E HA 0.229 4.579 4.350 0.000 0.000 0.279 147 E C -2.214 174.188 176.600 -0.332 0.000 0.989 147 E CA -2.369 53.868 56.400 -0.272 0.000 0.798 147 E CB 1.555 31.112 29.700 -0.238 0.000 1.086 147 E HN 0.533 nan 8.360 nan 0.000 0.399 148 P HA -0.172 nan 4.420 nan 0.000 0.216 148 P C 1.445 178.754 177.300 0.014 0.000 1.153 148 P CA 0.490 63.630 63.100 0.066 0.000 0.858 148 P CB 0.255 32.023 31.700 0.112 0.000 0.789 149 L N -0.240 120.970 121.223 -0.022 0.000 2.012 149 L HA -0.151 4.189 4.340 0.000 0.000 0.210 149 L C 1.534 178.389 176.870 -0.025 0.000 1.073 149 L CA 2.119 56.949 54.840 -0.016 0.000 0.748 149 L CB -0.900 41.146 42.059 -0.021 0.000 0.891 149 L HN -0.093 nan 8.230 nan 0.000 0.431 150 E N -0.362 119.797 120.200 -0.069 0.000 2.603 150 E HA 0.119 4.469 4.350 0.000 0.000 0.211 150 E C -0.541 176.005 176.600 -0.090 0.000 0.995 150 E CA -0.052 56.313 56.400 -0.058 0.000 0.990 150 E CB 0.169 29.832 29.700 -0.061 0.000 1.036 150 E HN 0.470 nan 8.360 nan 0.000 0.475 151 E N 1.647 121.754 120.200 -0.155 0.000 2.369 151 E HA -0.252 4.098 4.350 0.000 0.000 0.165 151 E C -0.057 176.310 176.600 -0.388 0.000 1.622 151 E CA 0.520 56.776 56.400 -0.239 0.000 0.660 151 E CB -1.446 28.330 29.700 0.126 0.000 1.085 151 E HN 0.395 nan 8.360 nan 0.000 0.346 152 Q N 0.314 119.649 119.800 -0.774 0.000 2.462 152 Q HA 0.653 4.993 4.340 0.000 0.000 0.285 152 Q C -0.997 174.442 176.000 -0.935 0.000 1.035 152 Q CA -1.133 54.020 55.803 -1.083 0.000 0.799 152 Q CB 1.366 29.504 28.738 -0.999 0.000 1.452 152 Q HN 0.233 nan 8.270 nan 0.000 0.404 153 L N 1.769 122.421 121.223 -0.951 0.000 2.371 153 L HA 0.562 4.903 4.340 0.000 0.000 0.272 153 L C -0.520 176.267 176.870 -0.138 0.000 1.124 153 L CA -0.521 54.192 54.840 -0.211 0.000 0.816 153 L CB 0.729 42.952 42.059 0.273 0.000 1.129 153 L HN 0.538 nan 8.230 nan 0.000 0.448 154 L N 3.715 124.996 121.223 0.098 0.000 2.466 154 L HA 0.535 4.875 4.340 0.000 0.000 0.258 154 L C -0.861 176.196 176.870 0.312 0.000 0.973 154 L CA -0.525 54.400 54.840 0.142 0.000 0.826 154 L CB 2.865 44.931 42.059 0.012 0.000 1.372 154 L HN 0.462 nan 8.230 nan 0.000 0.409 155 I N 2.989 123.768 120.570 0.349 0.000 2.412 155 I HA 0.486 4.656 4.170 0.000 0.000 0.296 155 I C -0.757 175.457 176.117 0.162 0.000 0.987 155 I CA -0.501 61.005 61.300 0.344 0.000 1.180 155 I CB 1.725 39.959 38.000 0.390 0.000 1.340 155 I HN 0.312 nan 8.210 nan 0.000 0.455 156 L N 5.775 127.063 121.223 0.108 0.000 2.381 156 L HA 0.465 4.805 4.340 0.000 0.000 0.268 156 L C -0.495 176.347 176.870 -0.046 0.000 0.997 156 L CA -0.709 54.145 54.840 0.023 0.000 0.818 156 L CB 2.049 44.123 42.059 0.024 0.000 1.310 156 L HN 0.515 nan 8.230 nan 0.000 0.416 157 Q N 2.866 122.622 119.800 -0.073 0.000 2.278 157 Q HA 0.491 4.831 4.340 0.000 0.000 0.257 157 Q C -1.028 174.909 176.000 -0.105 0.000 0.928 157 Q CA -0.644 55.098 55.803 -0.101 0.000 0.932 157 Q CB 2.105 30.784 28.738 -0.099 0.000 1.221 157 Q HN 0.325 nan 8.270 nan 0.000 0.434 158 I N 2.636 123.156 120.570 -0.083 0.000 2.377 158 I HA 0.304 4.474 4.170 0.000 0.000 0.293 158 I C 0.042 176.142 176.117 -0.028 0.000 0.987 158 I CA -0.464 60.765 61.300 -0.118 0.000 1.185 158 I CB 1.685 39.591 38.000 -0.157 0.000 1.341 158 I HN 0.588 nan 8.210 nan 0.000 0.455 159 E N 5.398 125.563 120.200 -0.059 0.000 2.204 159 E HA 0.396 4.746 4.350 0.000 0.000 0.276 159 E C -0.103 176.500 176.600 0.004 0.000 0.974 159 E CA -0.484 55.876 56.400 -0.068 0.000 0.815 159 E CB 1.464 31.112 29.700 -0.086 0.000 1.119 159 E HN 0.392 nan 8.360 nan 0.000 0.393 160 K N 0.506 120.866 120.400 -0.067 0.000 1.867 160 K HA -0.353 3.967 4.320 0.000 0.000 0.140 160 K C 0.647 177.470 176.600 0.371 0.000 1.408 160 K CA 1.875 58.234 56.287 0.119 0.000 0.461 160 K CB -0.673 31.981 32.500 0.257 0.000 0.594 160 K HN 0.742 nan 8.250 nan 0.000 0.888 161 H N -0.086 119.247 119.070 0.437 0.000 2.855 161 H HA 0.101 4.657 4.556 0.000 0.000 0.259 161 H C 1.165 176.536 175.328 0.071 0.000 0.972 161 H CA 0.491 56.631 56.048 0.153 0.000 1.213 161 H CB 0.251 29.841 29.762 -0.287 0.000 1.451 161 H HN 0.476 nan 8.280 nan 0.000 0.484 162 N N 0.602 119.432 118.700 0.215 0.000 2.177 162 N HA 0.065 4.805 4.740 0.000 0.000 0.218 162 N C -0.122 175.463 175.510 0.124 0.000 1.182 162 N CA -0.009 53.170 53.050 0.215 0.000 0.882 162 N CB 0.514 39.104 38.487 0.173 0.000 1.052 162 N HN 0.196 nan 8.380 nan 0.000 0.519 166 A N 1.208 124.105 122.820 0.128 0.000 2.276 166 A HA 0.656 4.976 4.320 0.000 0.000 0.300 166 A C 0.419 178.037 177.584 0.056 0.000 1.235 166 A CA 0.096 52.171 52.037 0.063 0.000 0.867 166 A CB 0.190 19.215 19.000 0.041 0.000 1.137 166 A HN 0.722 nan 8.150 nan 0.000 0.527 167 A N 3.077 125.920 122.820 0.038 0.000 2.548 167 A HA 0.421 4.741 4.320 0.000 0.000 0.247 167 A C 0.777 178.372 177.584 0.018 0.000 1.067 167 A CA 0.840 52.892 52.037 0.024 0.000 0.757 167 A CB -0.314 18.698 19.000 0.019 0.000 0.996 167 A HN 1.088 nan 8.150 nan 0.000 0.504 168 D N -0.942 119.466 120.400 0.012 0.000 2.328 168 D HA -0.189 4.451 4.640 0.000 0.000 0.167 168 D C 0.607 176.926 176.300 0.032 0.000 1.205 168 D CA 2.108 56.119 54.000 0.019 0.000 1.128 168 D CB -1.791 39.023 40.800 0.023 0.000 1.157 168 D HN 1.251 nan 8.370 nan 0.000 0.468 169 A N 0.345 123.186 122.820 0.035 0.000 2.425 169 A HA 0.389 4.709 4.320 0.000 0.000 0.242 169 A C 0.448 178.072 177.584 0.067 0.000 1.077 169 A CA 0.321 52.393 52.037 0.057 0.000 0.781 169 A CB 0.442 19.470 19.000 0.048 0.000 1.020 169 A HN 0.043 nan 8.150 nan 0.000 0.494 170 Q N 0.846 120.715 119.800 0.115 0.000 2.307 170 Q HA 0.372 4.712 4.340 0.000 0.000 0.262 170 Q C -0.810 175.259 176.000 0.114 0.000 0.961 170 Q CA -0.572 55.290 55.803 0.098 0.000 0.882 170 Q CB 1.656 30.460 28.738 0.110 0.000 1.264 170 Q HN 0.445 nan 8.270 nan 0.000 0.446 171 V N 5.241 125.195 119.914 0.068 0.000 2.446 171 V HA 0.015 4.135 4.120 0.000 0.000 0.276 171 V C 1.504 177.658 176.094 0.101 0.000 1.030 171 V CA 0.396 62.747 62.300 0.085 0.000 1.033 171 V CB -0.093 31.741 31.823 0.018 0.000 0.993 171 V HN 0.699 nan 8.190 nan 0.000 0.477 172 L N 4.809 126.123 121.223 0.152 0.000 2.253 172 L HA 0.330 4.670 4.340 0.000 0.000 0.205 172 L C 0.273 177.221 176.870 0.131 0.000 1.078 172 L CA 0.675 55.600 54.840 0.142 0.000 0.805 172 L CB 0.097 42.265 42.059 0.181 0.000 0.963 172 L HN 0.467 nan 8.230 nan 0.000 0.459 173 L N 0.008 121.342 121.223 0.185 0.000 2.455 173 L HA 0.795 5.135 4.340 0.000 0.000 0.264 173 L C -1.324 175.749 176.870 0.339 0.000 0.968 173 L CA -0.502 54.452 54.840 0.190 0.000 0.827 173 L CB 1.840 43.957 42.059 0.098 0.000 1.317 173 L HN -0.061 nan 8.230 nan 0.000 0.407 174 A N 4.209 127.269 122.820 0.400 0.000 2.393 174 A HA 0.829 5.149 4.320 0.000 0.000 0.306 174 A C -2.089 175.856 177.584 0.602 0.000 1.050 174 A CA -0.468 51.873 52.037 0.507 0.000 0.724 174 A CB 1.622 20.828 19.000 0.342 0.000 1.248 174 A HN 0.863 nan 8.150 nan 0.000 0.424 175 L N 1.769 123.212 121.223 0.365 0.000 2.404 175 L HA 0.567 4.907 4.340 0.000 0.000 0.272 175 L C -1.124 175.522 176.870 -0.372 0.000 0.980 175 L CA -0.294 54.417 54.840 -0.216 0.000 0.836 175 L CB 1.705 43.170 42.059 -0.990 0.000 1.238 175 L HN 0.663 nan 8.230 nan 0.000 0.408 176 D N 3.457 123.333 120.400 -0.873 0.000 2.325 176 D HA 0.230 4.870 4.640 0.000 0.000 0.251 176 D C 0.644 176.568 176.300 -0.627 0.000 1.196 176 D CA 0.050 53.135 54.000 -1.525 0.000 0.866 176 D CB 1.284 40.773 40.800 -2.185 0.000 1.101 176 D HN 0.422 nan 8.370 nan 0.000 0.476 177 V N 1.587 121.210 119.914 -0.487 0.000 3.177 177 V HA 0.379 4.499 4.120 0.000 0.000 0.342 177 V C 0.323 176.350 176.094 -0.111 0.000 1.379 177 V CA -1.037 61.183 62.300 -0.132 0.000 1.191 177 V CB -1.196 30.549 31.823 -0.129 0.000 1.167 177 V HN 0.279 nan 8.190 nan 0.000 0.471 178 W N 1.575 122.507 121.300 -0.612 0.000 2.170 178 W HA 0.293 4.953 4.660 0.000 0.000 0.342 178 W C 1.628 177.681 176.519 -0.777 0.000 1.294 178 W CA 0.230 57.167 57.345 -0.679 0.000 1.246 178 W CB 0.468 29.322 29.460 -1.010 0.000 1.156 178 W HN 0.253 nan 8.180 nan 0.000 0.572 179 E N 0.453 120.352 120.200 -0.502 0.000 2.160 179 E HA -0.274 4.076 4.350 0.000 0.000 0.195 179 E C 1.827 178.010 176.600 -0.695 0.000 0.991 179 E CA 1.554 57.494 56.400 -0.766 0.000 0.810 179 E CB -0.279 29.155 29.700 -0.443 0.000 0.742 179 E HN 0.594 nan 8.360 nan 0.000 0.466 180 H N -1.053 117.794 119.070 -0.372 0.000 2.563 180 H HA 0.239 4.795 4.556 0.000 0.000 0.272 180 H C 1.414 176.467 175.328 -0.459 0.000 1.005 180 H CA 0.662 56.487 56.048 -0.371 0.000 1.171 180 H CB 0.100 29.524 29.762 -0.563 0.000 1.351 180 H HN 0.092 nan 8.280 nan 0.000 0.602 181 A N 0.697 123.123 122.820 -0.656 0.000 2.147 181 A HA 0.056 4.376 4.320 0.000 0.000 0.211 181 A C 1.299 178.657 177.584 -0.377 0.000 1.160 181 A CA 0.466 52.193 52.037 -0.517 0.000 0.781 181 A CB -0.271 18.413 19.000 -0.526 0.000 0.842 181 A HN 0.656 nan 8.150 nan 0.000 0.475 182 Y N -7.281 112.774 120.300 -0.408 0.000 2.472 182 Y HA 0.304 4.854 4.550 0.000 0.000 0.283 182 Y C 1.511 177.426 175.900 0.026 0.000 1.038 182 Y CA -0.560 57.355 58.100 -0.308 0.000 1.126 182 Y CB -0.294 37.640 38.460 -0.876 0.000 1.374 182 Y HN -0.029 nan 8.280 nan 0.000 0.576 183 Y N 2.120 122.198 120.300 -0.370 0.000 2.069 183 Y HA -0.278 4.272 4.550 0.000 0.000 0.278 183 Y C 2.183 178.105 175.900 0.038 0.000 1.175 183 Y CA 2.803 60.834 58.100 -0.115 0.000 1.134 183 Y CB -0.364 37.962 38.460 -0.224 0.000 0.965 183 Y HN 0.209 nan 8.280 nan 0.000 0.498 184 L N -0.186 121.133 121.223 0.161 0.000 2.263 184 L HA -0.282 4.058 4.340 0.000 0.000 0.216 184 L C 2.384 179.275 176.870 0.034 0.000 1.111 184 L CA 1.900 56.807 54.840 0.112 0.000 0.773 184 L CB -0.407 41.721 42.059 0.115 0.000 0.906 184 L HN 0.434 nan 8.230 nan 0.000 0.439 185 Q N -1.270 118.548 119.800 0.030 0.000 2.481 185 Q HA -0.060 4.280 4.340 0.000 0.000 0.219 185 Q C 1.508 177.352 176.000 -0.261 0.000 0.920 185 Q CA 0.383 56.112 55.803 -0.123 0.000 0.915 185 Q CB 0.181 28.824 28.738 -0.159 0.000 1.057 185 Q HN 0.443 nan 8.270 nan 0.000 0.581 186 Y N 1.000 121.319 120.300 0.031 0.000 2.458 186 Y HA 0.230 4.780 4.550 0.000 0.000 0.256 186 Y C 0.394 176.211 175.900 -0.140 0.000 1.159 186 Y CA -0.376 57.730 58.100 0.010 0.000 1.261 186 Y CB 0.625 39.145 38.460 0.101 0.000 1.119 186 Y HN -0.044 nan 8.280 nan 0.000 0.524 187 K N 0.225 120.460 120.400 -0.274 0.000 1.939 187 K HA -0.319 4.001 4.320 0.000 0.000 0.165 187 K C 0.821 176.938 176.600 -0.804 0.000 1.508 187 K CA 1.569 57.312 56.287 -0.906 0.000 0.525 187 K CB -1.638 30.619 32.500 -0.405 0.000 0.615 187 K HN 0.503 nan 8.250 nan 0.000 0.888 188 N N 2.356 120.840 118.700 -0.360 0.000 2.521 188 N HA -0.107 4.633 4.740 0.000 0.000 0.188 188 N C 0.062 175.621 175.510 0.082 0.000 1.146 188 N CA 0.700 53.795 53.050 0.076 0.000 0.893 188 N CB -0.132 38.438 38.487 0.138 0.000 0.975 188 N HN 0.360 nan 8.380 nan 0.000 0.451 189 D N 1.746 122.168 120.400 0.037 0.000 2.608 189 D HA 0.047 4.687 4.640 0.000 0.000 0.224 189 D C 1.168 177.386 176.300 -0.137 0.000 1.123 189 D CA -0.261 53.746 54.000 0.012 0.000 1.030 189 D CB -0.014 40.840 40.800 0.090 0.000 1.093 189 D HN 0.211 nan 8.370 nan 0.000 0.497 190 R N 1.101 121.407 120.500 -0.323 0.000 2.152 190 R HA -0.092 4.248 4.340 0.000 0.000 0.232 190 R C 1.819 177.897 176.300 -0.370 0.000 1.117 190 R CA 1.331 56.992 56.100 -0.731 0.000 0.981 190 R CB -0.086 29.827 30.300 -0.644 0.000 0.870 190 R HN 0.383 nan 8.270 nan 0.000 0.451 191 G N -0.282 108.399 108.800 -0.197 0.000 2.433 191 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 191 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 191 G C 1.409 176.250 174.900 -0.098 0.000 1.186 191 G CA 0.878 45.909 45.100 -0.115 0.000 0.779 191 G HN 0.334 nan 8.290 nan 0.000 0.543 192 S N -0.179 115.483 115.700 -0.064 0.000 2.382 192 S HA -0.134 4.336 4.470 0.000 0.000 0.228 192 S C 1.942 176.398 174.600 -0.240 0.000 1.027 192 S CA 1.291 59.491 58.200 0.000 0.000 0.991 192 S CB -0.434 62.895 63.200 0.215 0.000 0.823 192 S HN 0.544 nan 8.310 nan 0.000 0.469 193 Y N 2.774 122.583 120.300 -0.819 0.000 2.097 193 Y HA -0.199 4.351 4.550 0.000 0.000 0.282 193 Y C 2.170 177.823 175.900 -0.411 0.000 1.152 193 Y CA 1.285 58.683 58.100 -1.170 0.000 1.136 193 Y CB -0.957 36.863 38.460 -1.066 0.000 0.975 193 Y HN 0.019 nan 8.280 nan 0.000 0.498 194 V N 1.113 120.680 119.914 -0.578 0.000 2.252 194 V HA -0.345 3.775 4.120 0.000 0.000 0.249 194 V C 2.193 178.237 176.094 -0.083 0.000 1.056 194 V CA 2.355 64.371 62.300 -0.474 0.000 1.022 194 V CB -0.841 30.837 31.823 -0.243 0.000 0.641 194 V HN 0.399 nan 8.190 nan 0.000 0.445 195 D N 0.052 120.487 120.400 0.060 0.000 2.116 195 D HA -0.160 4.481 4.640 0.000 0.000 0.193 195 D C 2.086 178.572 176.300 0.311 0.000 0.998 195 D CA 1.261 55.426 54.000 0.276 0.000 0.836 195 D CB -0.464 40.436 40.800 0.166 0.000 0.951 195 D HN 0.334 nan 8.370 nan 0.000 0.449 196 N N -0.456 118.352 118.700 0.181 0.000 2.309 196 N HA -0.123 4.617 4.740 0.000 0.000 0.182 196 N C 1.544 177.139 175.510 0.141 0.000 1.018 196 N CA 0.310 53.511 53.050 0.253 0.000 0.876 196 N CB -0.307 38.433 38.487 0.422 0.000 0.972 196 N HN 0.341 nan 8.380 nan 0.000 0.434 197 W N 0.927 122.102 121.300 -0.209 0.000 2.325 197 W HA -0.199 4.461 4.660 0.000 0.000 0.299 197 W C 1.226 177.557 176.519 -0.314 0.000 1.215 197 W CA 1.276 58.407 57.345 -0.357 0.000 1.244 197 W CB -0.827 28.230 29.460 -0.671 0.000 1.140 197 W HN 0.104 nan 8.180 nan 0.000 0.523 198 W N 0.543 121.728 121.300 -0.192 0.000 2.424 198 W HA -0.171 4.489 4.660 0.000 0.000 0.264 198 W C 1.783 178.070 176.519 -0.386 0.000 1.229 198 W CA 1.445 58.581 57.345 -0.348 0.000 1.208 198 W CB -1.086 28.367 29.460 -0.011 0.000 1.127 198 W HN -0.060 nan 8.180 nan 0.000 0.588 199 N N -0.460 118.066 118.700 -0.290 0.000 2.494 199 N HA -0.080 4.660 4.740 0.000 0.000 0.182 199 N C 1.388 176.561 175.510 -0.561 0.000 1.076 199 N CA 1.413 54.145 53.050 -0.529 0.000 0.908 199 N CB -0.076 37.682 38.487 -1.215 0.000 0.967 199 N HN 0.130 nan 8.380 nan 0.000 0.449 200 V N -3.713 115.871 119.914 -0.550 0.000 3.477 200 V HA 0.310 4.430 4.120 0.000 0.000 0.297 200 V C 0.444 176.219 176.094 -0.532 0.000 1.433 200 V CA -0.409 61.623 62.300 -0.446 0.000 1.052 200 V CB -0.338 31.292 31.823 -0.321 0.000 0.895 200 V HN -0.202 nan 8.190 nan 0.000 0.438 201 V N 3.018 122.496 119.914 -0.727 0.000 2.493 201 V HA 0.014 4.134 4.120 0.000 0.000 0.292 201 V C 0.704 176.388 176.094 -0.683 0.000 1.016 201 V CA 0.697 62.450 62.300 -0.912 0.000 1.097 201 V CB 0.008 31.125 31.823 -1.177 0.000 0.947 201 V HN 0.734 nan 8.190 nan 0.000 0.479 202 N N 3.983 122.352 118.700 -0.552 0.000 2.645 202 N HA 0.147 4.887 4.740 0.000 0.000 0.233 202 N C 0.472 175.803 175.510 -0.298 0.000 1.058 202 N CA -0.555 52.316 53.050 -0.298 0.000 0.942 202 N CB 0.310 38.715 38.487 -0.136 0.000 1.210 202 N HN 0.741 nan 8.380 nan 0.000 0.512 203 W N 1.751 123.007 121.300 -0.073 0.000 2.525 203 W HA -0.044 4.616 4.660 0.000 0.000 0.259 203 W C 1.542 178.035 176.519 -0.044 0.000 1.253 203 W CA -0.226 57.082 57.345 -0.062 0.000 1.262 203 W CB 0.254 29.660 29.460 -0.090 0.000 1.122 203 W HN 0.532 nan 8.180 nan 0.000 0.607 204 D N 0.094 120.574 120.400 0.134 0.000 2.097 204 D HA -0.199 4.441 4.640 0.000 0.000 0.197 204 D C 1.478 177.814 176.300 0.060 0.000 0.984 204 D CA 1.794 55.844 54.000 0.083 0.000 0.826 204 D CB -0.573 40.257 40.800 0.051 0.000 0.973 204 D HN 0.223 nan 8.370 nan 0.000 0.460 205 D N 0.117 120.535 120.400 0.030 0.000 2.117 205 D HA -0.125 4.515 4.640 0.000 0.000 0.197 205 D C 2.107 178.424 176.300 0.029 0.000 0.987 205 D CA 0.818 54.830 54.000 0.019 0.000 0.829 205 D CB 0.182 40.982 40.800 -0.000 0.000 0.961 205 D HN -0.096 nan 8.370 nan 0.000 0.460 206 V N 0.352 120.280 119.914 0.024 0.000 2.255 206 V HA -0.234 3.886 4.120 0.000 0.000 0.247 206 V C 2.430 178.591 176.094 0.113 0.000 1.051 206 V CA 2.137 64.479 62.300 0.071 0.000 1.018 206 V CB -0.807 31.081 31.823 0.109 0.000 0.641 206 V HN 0.275 nan 8.190 nan 0.000 0.445 207 E N 0.676 120.959 120.200 0.139 0.000 2.085 207 E HA -0.259 4.091 4.350 0.000 0.000 0.194 207 E C 2.222 178.853 176.600 0.051 0.000 0.994 207 E CA 1.680 58.138 56.400 0.095 0.000 0.801 207 E CB -0.336 29.416 29.700 0.086 0.000 0.743 207 E HN 0.456 nan 8.360 nan 0.000 0.453 208 R N -0.534 119.993 120.500 0.045 0.000 2.152 208 R HA 0.036 4.376 4.340 0.000 0.000 0.232 208 R C 2.452 178.762 176.300 0.017 0.000 1.117 208 R CA 1.484 57.599 56.100 0.025 0.000 0.981 208 R CB -0.032 30.283 30.300 0.025 0.000 0.870 208 R HN 0.133 nan 8.270 nan 0.000 0.451 209 R N -0.551 119.965 120.500 0.027 0.000 2.080 209 R HA -0.018 4.322 4.340 0.000 0.000 0.222 209 R C 2.063 178.363 176.300 0.001 0.000 1.107 209 R CA 0.662 56.774 56.100 0.020 0.000 0.980 209 R CB -0.330 29.994 30.300 0.039 0.000 0.879 209 R HN 0.091 nan 8.270 nan 0.000 0.439 210 L N 1.383 122.614 121.223 0.014 0.000 2.046 210 L HA -0.181 4.159 4.340 0.000 0.000 0.208 210 L C 2.136 178.950 176.870 -0.093 0.000 1.077 210 L CA 1.819 56.643 54.840 -0.027 0.000 0.747 210 L CB -0.443 41.638 42.059 0.037 0.000 0.896 210 L HN 0.082 nan 8.230 nan 0.000 0.432 211 Q N 0.274 120.047 119.800 -0.046 0.000 2.096 211 Q HA -0.270 4.070 4.340 0.000 0.000 0.208 211 Q C 2.273 178.226 176.000 -0.079 0.000 0.993 211 Q CA 2.110 57.881 55.803 -0.053 0.000 0.862 211 Q CB -0.317 28.407 28.738 -0.023 0.000 0.915 211 Q HN 0.609 nan 8.270 nan 0.000 0.416 212 K N -0.161 120.199 120.400 -0.067 0.000 2.057 212 K HA -0.033 4.287 4.320 0.000 0.000 0.206 212 K C 2.107 178.638 176.600 -0.116 0.000 1.050 212 K CA 0.993 57.241 56.287 -0.066 0.000 0.935 212 K CB -0.164 32.315 32.500 -0.035 0.000 0.715 212 K HN 0.144 nan 8.250 nan 0.000 0.439 213 A N 1.727 124.440 122.820 -0.179 0.000 1.883 213 A HA -0.158 4.162 4.320 0.000 0.000 0.217 213 A C 2.122 179.362 177.584 -0.573 0.000 1.186 213 A CA 1.367 53.204 52.037 -0.332 0.000 0.624 213 A CB -0.771 17.986 19.000 -0.406 0.000 0.822 213 A HN 0.178 nan 8.150 nan 0.000 0.444 214 L N -0.663 120.223 121.223 -0.561 0.000 2.265 214 L HA -0.170 4.170 4.340 0.000 0.000 0.215 214 L C 1.231 178.005 176.870 -0.159 0.000 1.117 214 L CA 1.236 55.834 54.840 -0.403 0.000 0.782 214 L CB -0.498 41.436 42.059 -0.209 0.000 0.914 214 L HN 0.480 nan 8.230 nan 0.000 0.441 215 N N -0.288 118.338 118.700 -0.123 0.000 2.295 215 N HA 0.135 4.875 4.740 0.000 0.000 0.221 215 N C 0.888 176.381 175.510 -0.028 0.000 1.129 215 N CA 0.371 53.390 53.050 -0.051 0.000 0.836 215 N CB 0.530 38.993 38.487 -0.040 0.000 1.040 215 N HN 0.314 nan 8.380 nan 0.000 0.494 216 G N 1.153 109.936 108.800 -0.027 0.000 2.249 216 G HA2 -0.308 3.653 3.960 0.000 0.000 0.273 216 G HA3 -0.308 3.653 3.960 0.000 0.000 0.273 216 G C -0.170 174.737 174.900 0.011 0.000 1.036 216 G CA 0.290 45.402 45.100 0.019 0.000 0.824 216 G HN 0.393 nan 8.290 nan 0.000 0.504 217 Q N -1.324 118.468 119.800 -0.013 0.000 2.297 217 Q HA 0.688 5.028 4.340 0.000 0.000 0.269 217 Q C 0.435 176.436 176.000 0.001 0.000 1.051 217 Q CA -1.124 54.676 55.803 -0.006 0.000 0.869 217 Q CB 1.734 30.462 28.738 -0.016 0.000 1.346 217 Q HN 0.347 nan 8.270 nan 0.000 0.457 218 I N 1.585 122.159 120.570 0.007 0.000 2.452 218 I HA 0.095 4.265 4.170 0.000 0.000 0.287 218 I C 0.276 176.395 176.117 0.004 0.000 1.079 218 I CA -0.077 61.229 61.300 0.010 0.000 1.387 218 I CB 0.895 38.900 38.000 0.009 0.000 1.404 218 I HN 0.666 nan 8.210 nan 0.000 0.522 219 A N 8.498 131.323 122.820 0.007 0.000 3.029 219 A HA 0.456 4.776 4.320 0.000 0.000 0.251 219 A C 0.064 177.651 177.584 0.005 0.000 1.749 219 A CA 0.154 52.194 52.037 0.005 0.000 1.386 219 A CB -0.618 18.392 19.000 0.016 0.000 1.043 219 A HN 0.670 nan 8.150 nan 0.000 0.638 220 L N -0.660 120.565 121.223 0.003 0.000 2.277 220 L HA 0.466 4.806 4.340 0.000 0.000 0.254 220 L C 0.019 176.894 176.870 0.009 0.000 1.044 220 L CA -1.376 53.466 54.840 0.003 0.000 0.842 220 L CB 1.311 43.369 42.059 -0.002 0.000 1.422 220 L HN 0.291 nan 8.230 nan 0.000 0.422 221 K N 0.658 121.066 120.400 0.014 0.000 3.071 221 K HA -0.200 4.121 4.320 0.000 0.000 0.262 221 K C -0.897 175.712 176.600 0.015 0.000 0.977 221 K CA 0.667 56.964 56.287 0.017 0.000 0.721 221 K CB -1.488 31.020 32.500 0.014 0.000 1.293 221 K HN 0.459 nan 8.250 nan 0.000 0.475 222 L N 0.000 121.233 121.223 0.016 0.000 2.949 222 L HA 0.000 4.340 4.340 0.000 0.000 0.249 222 L CA 0.000 54.849 54.840 0.015 0.000 0.813 222 L CB 0.000 42.065 42.059 0.009 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502