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 3hzn_1_G DATA FIRST_RESID 0 DATA SEQUENCE AXDIVSVALQ RYSTKAFDPS KKLTAEEADK IKTLLQYSPS STNSQPWHFI DATA SEQUENCE VASTEEGKAR VAKSAAGNYT FNERKXLDAS HVVVFCAKTA XDDAWLERVV DATA SEQUENCE DQEDADGRFA TPEAKAANDK GRRFFADXHR VSLKDDHQWX AKQVYLNVGN DATA SEQUENCE FLLGVAAXGL DAVPIEGFDA EVLDAEFGLK EKGYTSLVVV PVGHHSVEDF DATA SEQUENCE NAGLPKSRLP LETTLTEV 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.577 177.584 -0.012 0.000 1.274 0 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 0 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 I N 3.124 123.687 120.570 -0.011 0.000 2.617 3 I HA -0.018 4.153 4.170 0.000 0.000 0.256 3 I C 1.657 177.768 176.117 -0.010 0.000 1.167 3 I CA 0.905 62.197 61.300 -0.013 0.000 1.469 3 I CB 0.358 38.350 38.000 -0.014 0.000 1.098 3 I HN 0.415 nan 8.210 nan 0.000 0.436 4 V N -0.437 119.474 119.914 -0.005 0.000 2.427 4 V HA -0.256 3.864 4.120 0.000 0.000 0.248 4 V C 2.607 178.700 176.094 -0.002 0.000 1.051 4 V CA 1.930 64.228 62.300 -0.003 0.000 1.048 4 V CB -0.901 30.922 31.823 -0.000 0.000 0.666 4 V HN 0.551 nan 8.190 nan 0.000 0.456 5 S N -0.129 115.569 115.700 -0.003 0.000 2.370 5 S HA -0.182 4.289 4.470 0.000 0.000 0.226 5 S C 2.009 176.607 174.600 -0.003 0.000 1.033 5 S CA 1.927 60.126 58.200 -0.002 0.000 1.011 5 S CB -0.227 62.972 63.200 -0.003 0.000 0.852 5 S HN 0.355 nan 8.310 nan 0.000 0.457 6 V N 2.204 122.113 119.914 -0.009 0.000 2.332 6 V HA -0.168 3.953 4.120 0.000 0.000 0.248 6 V C 2.883 178.971 176.094 -0.011 0.000 1.055 6 V CA 1.821 64.112 62.300 -0.014 0.000 1.038 6 V CB -1.457 30.350 31.823 -0.027 0.000 0.651 6 V HN 0.624 nan 8.190 nan 0.000 0.450 7 A N -0.263 122.552 122.820 -0.008 0.000 1.933 7 A HA -0.142 4.178 4.320 0.000 0.000 0.218 7 A C 2.158 179.746 177.584 0.008 0.000 1.175 7 A CA 1.801 53.836 52.037 -0.003 0.000 0.628 7 A CB -0.503 18.496 19.000 -0.001 0.000 0.814 7 A HN 0.534 nan 8.150 nan 0.000 0.444 8 L N -1.042 120.186 121.223 0.009 0.000 2.418 8 L HA -0.068 4.272 4.340 0.000 0.000 0.218 8 L C 2.403 179.287 176.870 0.023 0.000 1.125 8 L CA 0.500 55.348 54.840 0.014 0.000 0.835 8 L CB -0.146 41.918 42.059 0.007 0.000 0.953 8 L HN 0.308 nan 8.230 nan 0.000 0.454 9 Q N 0.235 120.051 119.800 0.026 0.000 2.373 9 Q HA 0.071 4.412 4.340 0.000 0.000 0.210 9 Q C 0.777 176.838 176.000 0.103 0.000 0.913 9 Q CA 0.256 56.086 55.803 0.045 0.000 0.911 9 Q CB 0.154 28.909 28.738 0.028 0.000 1.040 9 Q HN 0.537 nan 8.270 nan 0.000 0.521 10 R N 0.340 120.878 120.500 0.063 0.000 2.707 10 R HA 0.308 4.648 4.340 0.000 0.000 0.270 10 R C -0.403 175.975 176.300 0.130 0.000 1.083 10 R CA -0.247 55.875 56.100 0.036 0.000 1.182 10 R CB 0.183 30.453 30.300 -0.051 0.000 1.084 10 R HN -0.025 nan 8.270 nan 0.000 0.528 11 Y N -3.423 116.843 120.300 -0.057 0.000 2.774 11 Y HA 0.355 4.906 4.550 0.001 0.000 0.346 11 Y C -1.674 174.202 175.900 -0.040 0.000 1.222 11 Y CA -1.350 56.722 58.100 -0.046 0.000 1.088 11 Y CB 0.713 39.137 38.460 -0.061 0.000 1.354 11 Y HN 0.603 nan 8.280 nan 0.000 0.455 12 S N 1.671 117.387 115.700 0.026 0.000 2.448 12 S HA 0.309 4.779 4.470 0.000 0.000 0.279 12 S C -0.352 174.228 174.600 -0.034 0.000 1.195 12 S CA -0.396 57.781 58.200 -0.038 0.000 1.051 12 S CB 0.403 63.648 63.200 0.075 0.000 0.948 12 S HN 0.588 nan 8.310 nan 0.000 0.493 13 T N 4.774 119.164 114.554 -0.273 0.000 2.814 13 T HA 0.153 4.504 4.350 0.000 0.000 0.297 13 T C 1.143 175.747 174.700 -0.160 0.000 0.956 13 T CA -0.457 61.482 62.100 -0.268 0.000 1.123 13 T CB 0.530 68.999 68.868 -0.665 0.000 0.902 13 T HN 0.406 nan 8.240 nan 0.000 0.528 14 K N 1.553 121.918 120.400 -0.058 0.000 2.308 14 K HA 0.315 4.636 4.320 0.000 0.000 0.197 14 K C 0.658 177.265 176.600 0.011 0.000 1.049 14 K CA 0.202 56.515 56.287 0.043 0.000 0.991 14 K CB 0.534 33.095 32.500 0.101 0.000 0.836 14 K HN 0.564 nan 8.250 nan 0.000 0.500 15 A N 1.318 124.059 122.820 -0.132 0.000 2.335 15 A HA 0.669 4.990 4.320 0.000 0.000 0.304 15 A C -1.149 176.313 177.584 -0.204 0.000 1.118 15 A CA -0.599 51.396 52.037 -0.069 0.000 0.757 15 A CB 0.383 19.355 19.000 -0.046 0.000 1.188 15 A HN 0.029 nan 8.150 nan 0.000 0.460 16 F N 1.165 121.147 119.950 0.052 0.000 2.422 16 F HA 0.343 4.870 4.527 0.000 0.000 0.333 16 F C 0.584 176.397 175.800 0.023 0.000 1.095 16 F CA -0.294 57.734 58.000 0.047 0.000 1.038 16 F CB 1.536 40.560 39.000 0.042 0.000 1.156 16 F HN 0.560 nan 8.300 nan 0.000 0.483 17 D N 4.874 125.391 120.400 0.195 0.000 2.352 17 D HA 0.137 4.778 4.640 0.000 0.000 0.245 17 D C -1.660 174.714 176.300 0.123 0.000 1.224 17 D CA -2.223 51.838 54.000 0.101 0.000 0.879 17 D CB 1.268 42.087 40.800 0.032 0.000 1.057 17 D HN 0.166 nan 8.370 nan 0.000 0.491 18 P HA -0.076 nan 4.420 nan 0.000 0.234 18 P C 0.819 178.143 177.300 0.039 0.000 1.167 18 P CA 0.473 63.609 63.100 0.060 0.000 0.763 18 P CB 0.179 31.905 31.700 0.042 0.000 0.835 19 S N -1.879 113.842 115.700 0.035 0.000 2.535 19 S HA 0.133 4.604 4.470 0.000 0.000 0.214 19 S C 0.840 175.453 174.600 0.021 0.000 0.980 19 S CA -0.249 57.962 58.200 0.018 0.000 0.907 19 S CB -0.323 62.878 63.200 0.002 0.000 0.790 19 S HN -0.019 nan 8.310 nan 0.000 0.510 20 K N 2.422 122.852 120.400 0.051 0.000 2.334 20 K HA 0.388 4.709 4.320 0.000 0.000 0.265 20 K C -0.618 176.074 176.600 0.153 0.000 1.039 20 K CA -0.448 55.879 56.287 0.067 0.000 0.920 20 K CB 1.001 33.528 32.500 0.044 0.000 1.160 20 K HN 0.142 nan 8.250 nan 0.000 0.451 21 K N 1.940 122.410 120.400 0.116 0.000 2.139 21 K HA 0.371 4.691 4.320 0.000 0.000 0.243 21 K C 0.215 176.925 176.600 0.183 0.000 0.983 21 K CA -1.177 55.195 56.287 0.140 0.000 0.890 21 K CB 1.003 33.555 32.500 0.087 0.000 1.090 21 K HN 0.222 nan 8.250 nan 0.000 0.445 22 L N 1.414 122.756 121.223 0.199 0.000 2.426 22 L HA 0.067 4.407 4.340 0.000 0.000 0.271 22 L C 1.073 177.995 176.870 0.086 0.000 1.169 22 L CA 0.480 55.390 54.840 0.117 0.000 0.836 22 L CB 0.371 42.414 42.059 -0.027 0.000 1.112 22 L HN 0.781 nan 8.230 nan 0.000 0.465 23 T N 0.029 114.611 114.554 0.047 0.000 2.795 23 T HA 0.231 4.581 4.350 0.000 0.000 0.314 23 T C 1.297 176.000 174.700 0.005 0.000 1.069 23 T CA -0.113 62.002 62.100 0.024 0.000 1.071 23 T CB 0.587 69.460 68.868 0.009 0.000 0.988 23 T HN 0.660 nan 8.240 nan 0.000 0.543 24 A N 0.007 122.832 122.820 0.007 0.000 1.972 24 A HA -0.060 4.261 4.320 0.000 0.000 0.219 24 A C 2.310 179.878 177.584 -0.026 0.000 1.169 24 A CA 1.671 53.708 52.037 -0.000 0.000 0.635 24 A CB -0.957 18.046 19.000 0.004 0.000 0.810 24 A HN 1.014 nan 8.150 nan 0.000 0.446 25 E N -0.347 119.836 120.200 -0.028 0.000 2.152 25 E HA -0.156 4.194 4.350 0.000 0.000 0.192 25 E C 1.791 178.355 176.600 -0.061 0.000 0.983 25 E CA 0.958 57.335 56.400 -0.039 0.000 0.818 25 E CB -0.033 29.648 29.700 -0.031 0.000 0.758 25 E HN 0.762 nan 8.360 nan 0.000 0.467 26 E N 0.024 120.184 120.200 -0.067 0.000 2.152 26 E HA -0.104 4.247 4.350 0.000 0.000 0.192 26 E C 1.947 178.450 176.600 -0.162 0.000 0.983 26 E CA 0.668 57.009 56.400 -0.099 0.000 0.818 26 E CB 0.012 29.664 29.700 -0.080 0.000 0.758 26 E HN 0.248 nan 8.360 nan 0.000 0.467 27 A N 1.666 124.371 122.820 -0.191 0.000 1.902 27 A HA -0.226 4.095 4.320 0.000 0.000 0.217 27 A C 1.678 179.160 177.584 -0.171 0.000 1.181 27 A CA 1.703 53.568 52.037 -0.287 0.000 0.623 27 A CB -0.306 18.565 19.000 -0.214 0.000 0.818 27 A HN 0.089 nan 8.150 nan 0.000 0.443 28 D N -0.207 120.129 120.400 -0.106 0.000 2.097 28 D HA -0.104 4.537 4.640 0.000 0.000 0.197 28 D C 1.955 178.206 176.300 -0.082 0.000 0.984 28 D CA 1.331 55.285 54.000 -0.077 0.000 0.826 28 D CB -0.278 40.490 40.800 -0.054 0.000 0.973 28 D HN 0.476 nan 8.370 nan 0.000 0.460 29 K N 0.505 120.852 120.400 -0.088 0.000 2.063 29 K HA -0.126 4.194 4.320 0.000 0.000 0.208 29 K C 2.361 178.913 176.600 -0.081 0.000 1.048 29 K CA 1.186 57.421 56.287 -0.086 0.000 0.928 29 K CB -0.298 32.147 32.500 -0.093 0.000 0.713 29 K HN 0.334 nan 8.250 nan 0.000 0.442 30 I N -1.157 119.359 120.570 -0.091 0.000 2.394 30 I HA -0.198 3.973 4.170 0.000 0.000 0.251 30 I C 1.749 177.855 176.117 -0.018 0.000 1.136 30 I CA 1.297 62.596 61.300 -0.001 0.000 1.425 30 I CB -0.195 37.828 38.000 0.037 0.000 1.079 30 I HN -0.088 nan 8.210 nan 0.000 0.425 31 K N 1.155 121.486 120.400 -0.116 0.000 2.097 31 K HA -0.096 4.225 4.320 0.000 0.000 0.206 31 K C 2.075 178.593 176.600 -0.137 0.000 1.049 31 K CA 2.197 58.374 56.287 -0.183 0.000 0.933 31 K CB -0.343 32.074 32.500 -0.137 0.000 0.717 31 K HN 0.372 nan 8.250 nan 0.000 0.442 32 T N 1.343 115.866 114.554 -0.052 0.000 2.821 32 T HA -0.050 4.300 4.350 0.000 0.000 0.267 32 T C 1.704 176.438 174.700 0.057 0.000 1.046 32 T CA 0.874 62.995 62.100 0.036 0.000 1.139 32 T CB -0.116 68.739 68.868 -0.021 0.000 0.871 32 T HN 0.087 nan 8.240 nan 0.000 0.454 33 L N 0.458 121.682 121.223 0.002 0.000 2.046 33 L HA -0.071 4.269 4.340 0.000 0.000 0.208 33 L C 2.437 179.272 176.870 -0.057 0.000 1.077 33 L CA 1.196 56.058 54.840 0.036 0.000 0.747 33 L CB -0.624 41.494 42.059 0.098 0.000 0.896 33 L HN 0.261 nan 8.230 nan 0.000 0.432 34 L N -0.707 120.337 121.223 -0.298 0.000 2.042 34 L HA -0.267 4.074 4.340 0.000 0.000 0.210 34 L C 2.713 179.184 176.870 -0.666 0.000 1.076 34 L CA 1.452 55.768 54.840 -0.874 0.000 0.749 34 L CB -0.547 40.487 42.059 -1.708 0.000 0.893 34 L HN 0.384 nan 8.230 nan 0.000 0.432 35 Q N -0.504 119.112 119.800 -0.308 0.000 2.083 35 Q HA -0.190 4.151 4.340 0.000 0.000 0.198 35 Q C 1.526 177.496 176.000 -0.051 0.000 0.969 35 Q CA 1.579 57.329 55.803 -0.087 0.000 0.838 35 Q CB 0.032 28.757 28.738 -0.022 0.000 0.900 35 Q HN 0.521 nan 8.270 nan 0.000 0.436 36 Y N 0.297 120.604 120.300 0.011 0.000 2.493 36 Y HA 0.224 4.774 4.550 0.000 0.000 0.275 36 Y C 0.612 176.566 175.900 0.090 0.000 1.183 36 Y CA -0.307 57.834 58.100 0.067 0.000 1.258 36 Y CB 0.765 39.240 38.460 0.025 0.000 1.108 36 Y HN -0.012 nan 8.280 nan 0.000 0.521 37 S N 2.716 118.509 115.700 0.154 0.000 2.558 37 S HA 0.062 4.532 4.470 0.000 0.000 0.288 37 S C -2.125 172.669 174.600 0.323 0.000 1.318 37 S CA -1.291 57.006 58.200 0.161 0.000 1.056 37 S CB 0.324 63.509 63.200 -0.026 0.000 0.853 37 S HN 0.104 nan 8.310 nan 0.000 0.505 38 P HA 0.308 nan 4.420 nan 0.000 0.274 38 P C -1.080 176.407 177.300 0.311 0.000 1.246 38 P CA -0.399 62.845 63.100 0.239 0.000 0.795 38 P CB 0.906 32.697 31.700 0.153 0.000 1.006 39 S N -1.308 114.486 115.700 0.157 0.000 2.552 39 S HA 0.275 4.746 4.470 0.000 0.000 0.272 39 S C -0.557 174.011 174.600 -0.053 0.000 1.150 39 S CA -0.873 57.343 58.200 0.026 0.000 0.849 39 S CB 0.717 63.785 63.200 -0.219 0.000 1.113 39 S HN 0.380 nan 8.310 nan 0.000 0.458 40 S N 2.139 117.779 115.700 -0.100 0.000 2.673 40 S HA 0.297 4.768 4.470 0.000 0.000 0.308 40 S C 1.413 175.992 174.600 -0.035 0.000 1.246 40 S CA 1.405 59.578 58.200 -0.046 0.000 1.077 40 S CB -1.191 62.062 63.200 0.089 0.000 0.814 40 S HN 2.474 nan 8.310 nan 0.000 0.503 41 T N 2.098 116.636 114.554 -0.027 0.000 6.500 41 T HA -0.337 4.013 4.350 0.000 0.000 0.302 41 T C 0.360 175.079 174.700 0.032 0.000 1.706 41 T CA 1.686 63.806 62.100 0.033 0.000 2.745 41 T CB -2.684 66.266 68.868 0.137 0.000 2.168 41 T HN 1.342 nan 8.240 nan 0.000 1.110 42 N N -0.272 118.418 118.700 -0.016 0.000 2.747 42 N HA -0.233 4.507 4.740 0.000 0.000 0.249 42 N C 1.014 176.467 175.510 -0.095 0.000 1.107 42 N CA 2.081 55.108 53.050 -0.039 0.000 0.707 42 N CB -1.500 36.989 38.487 0.004 0.000 1.054 42 N HN 1.272 nan 8.380 nan 0.000 0.555 43 S N -0.931 114.686 115.700 -0.138 0.000 2.474 43 S HA -0.127 4.343 4.470 0.000 0.000 0.235 43 S C 0.729 175.212 174.600 -0.194 0.000 0.997 43 S CA 1.072 59.204 58.200 -0.113 0.000 0.949 43 S CB -0.181 62.924 63.200 -0.158 0.000 0.766 43 S HN 0.516 nan 8.310 nan 0.000 0.517 44 Q N 1.055 120.492 119.800 -0.606 0.000 2.439 44 Q HA -0.105 4.236 4.340 0.000 0.000 0.325 44 Q C -2.286 173.074 176.000 -1.067 0.000 1.372 44 Q CA 0.486 55.543 55.803 -1.242 0.000 0.909 44 Q CB -1.498 26.967 28.738 -0.455 0.000 1.167 44 Q HN 0.582 nan 8.270 nan 0.000 0.418 45 P HA 0.038 nan 4.420 nan 0.000 0.220 45 P C -0.985 176.100 177.300 -0.359 0.000 1.778 45 P CA 0.365 63.108 63.100 -0.595 0.000 0.912 45 P CB -0.757 30.619 31.700 -0.540 0.000 1.861 46 W N -0.944 120.275 121.300 -0.135 0.000 3.062 46 W HA 0.641 5.301 4.660 0.000 0.000 0.336 46 W C -1.484 174.752 176.519 -0.472 0.000 1.224 46 W CA -1.277 55.898 57.345 -0.283 0.000 1.159 46 W CB 0.336 29.570 29.460 -0.377 0.000 1.454 46 W HN -0.062 nan 8.180 nan 0.000 0.569 47 H N 0.464 119.183 119.070 -0.585 0.000 2.851 47 H HA 0.582 5.138 4.556 0.000 0.000 0.372 47 H C -1.871 172.825 175.328 -1.053 0.000 1.158 47 H CA -1.049 54.448 56.048 -0.918 0.000 1.159 47 H CB 2.022 31.011 29.762 -1.290 0.000 1.757 47 H HN 0.450 nan 8.280 nan 0.000 0.546 48 F N 3.637 123.125 119.950 -0.771 0.000 2.520 48 F HA 0.446 4.973 4.527 0.000 0.000 0.322 48 F C 0.016 175.442 175.800 -0.622 0.000 1.103 48 F CA -0.830 56.746 58.000 -0.707 0.000 0.926 48 F CB 1.604 40.128 39.000 -0.793 0.000 1.154 48 F HN 0.220 nan 8.300 nan 0.000 0.453 49 I N 3.582 123.938 120.570 -0.357 0.000 2.339 49 I HA 0.372 4.543 4.170 0.000 0.000 0.290 49 I C -0.884 175.035 176.117 -0.330 0.000 0.994 49 I CA -0.833 60.252 61.300 -0.359 0.000 1.191 49 I CB 1.570 39.248 38.000 -0.538 0.000 1.343 49 I HN 0.287 nan 8.210 nan 0.000 0.458 50 V N 6.560 126.329 119.914 -0.241 0.000 2.294 50 V HA 0.467 4.588 4.120 0.000 0.000 0.272 50 V C 0.491 176.517 176.094 -0.115 0.000 1.027 50 V CA -0.577 61.617 62.300 -0.177 0.000 0.823 50 V CB 1.109 32.853 31.823 -0.130 0.000 1.030 50 V HN 0.803 nan 8.190 nan 0.000 0.457 51 A N 3.746 126.488 122.820 -0.131 0.000 2.309 51 A HA 0.630 4.951 4.320 0.000 0.000 0.290 51 A C 0.923 178.409 177.584 -0.164 0.000 1.206 51 A CA 0.262 52.235 52.037 -0.107 0.000 0.850 51 A CB 0.707 19.655 19.000 -0.087 0.000 1.118 51 A HN 1.048 nan 8.150 nan 0.000 0.523 52 S N 0.722 116.303 115.700 -0.198 0.000 2.679 52 S HA 0.132 4.602 4.470 0.000 0.000 0.258 52 S C 0.667 175.119 174.600 -0.247 0.000 1.068 52 S CA 0.557 58.524 58.200 -0.389 0.000 1.115 52 S CB -0.466 62.374 63.200 -0.599 0.000 1.078 52 S HN 1.085 nan 8.310 nan 0.000 0.603 53 T N 0.129 114.601 114.554 -0.137 0.000 2.934 53 T HA 0.507 4.857 4.350 0.000 0.000 0.283 53 T C 0.782 175.438 174.700 -0.073 0.000 1.005 53 T CA -0.583 61.464 62.100 -0.090 0.000 1.041 53 T CB 1.273 70.109 68.868 -0.053 0.000 1.042 53 T HN -0.093 nan 8.240 nan 0.000 0.505 54 E N 0.879 121.045 120.200 -0.057 0.000 2.070 54 E HA -0.186 4.164 4.350 0.000 0.000 0.197 54 E C 1.850 178.431 176.600 -0.031 0.000 1.004 54 E CA 1.557 57.931 56.400 -0.043 0.000 0.805 54 E CB -0.296 29.385 29.700 -0.032 0.000 0.744 54 E HN 0.868 nan 8.360 nan 0.000 0.451 55 E N 0.551 120.735 120.200 -0.027 0.000 2.110 55 E HA -0.099 4.252 4.350 0.000 0.000 0.193 55 E C 2.043 178.637 176.600 -0.010 0.000 0.988 55 E CA 1.438 57.826 56.400 -0.021 0.000 0.804 55 E CB -0.753 28.934 29.700 -0.022 0.000 0.745 55 E HN 0.241 nan 8.360 nan 0.000 0.458 56 G N 1.072 109.871 108.800 -0.002 0.000 2.480 56 G HA2 -0.313 3.648 3.960 0.000 0.000 0.216 56 G HA3 -0.313 3.648 3.960 0.000 0.000 0.216 56 G C 1.497 176.425 174.900 0.048 0.000 1.200 56 G CA 1.171 46.295 45.100 0.040 0.000 0.782 56 G HN 0.308 nan 8.290 nan 0.000 0.554 57 K N 0.810 121.202 120.400 -0.013 0.000 2.103 57 K HA -0.040 4.280 4.320 0.000 0.000 0.207 57 K C 2.873 179.471 176.600 -0.005 0.000 1.048 57 K CA 1.060 57.330 56.287 -0.029 0.000 0.930 57 K CB -0.258 32.200 32.500 -0.070 0.000 0.716 57 K HN 0.290 nan 8.250 nan 0.000 0.444 58 A N 1.817 124.634 122.820 -0.004 0.000 1.898 58 A HA -0.159 4.161 4.320 0.000 0.000 0.216 58 A C 2.090 179.679 177.584 0.007 0.000 1.181 58 A CA 1.152 53.188 52.037 -0.003 0.000 0.620 58 A CB -0.352 18.641 19.000 -0.011 0.000 0.819 58 A HN 0.217 nan 8.150 nan 0.000 0.442 59 R N -0.581 119.926 120.500 0.012 0.000 2.091 59 R HA -0.105 4.235 4.340 0.000 0.000 0.238 59 R C 2.026 178.387 176.300 0.103 0.000 1.136 59 R CA 1.557 57.649 56.100 -0.013 0.000 0.959 59 R CB -0.649 29.579 30.300 -0.120 0.000 0.856 59 R HN 0.403 nan 8.270 nan 0.000 0.437 60 V N 1.119 121.145 119.914 0.186 0.000 2.295 60 V HA -0.222 3.899 4.120 0.000 0.000 0.246 60 V C 2.448 178.568 176.094 0.042 0.000 1.049 60 V CA 1.904 64.293 62.300 0.147 0.000 1.024 60 V CB -0.803 31.029 31.823 0.013 0.000 0.648 60 V HN 0.410 nan 8.190 nan 0.000 0.447 61 A N -0.288 122.543 122.820 0.017 0.000 2.084 61 A HA -0.270 4.050 4.320 0.000 0.000 0.221 61 A C 2.193 179.794 177.584 0.028 0.000 1.161 61 A CA 1.915 53.956 52.037 0.007 0.000 0.653 61 A CB -0.542 18.459 19.000 0.002 0.000 0.802 61 A HN 0.594 nan 8.150 nan 0.000 0.457 62 K N 0.403 120.825 120.400 0.037 0.000 2.360 62 K HA -0.098 4.222 4.320 0.000 0.000 0.201 62 K C 2.024 178.668 176.600 0.074 0.000 1.046 62 K CA 1.304 57.616 56.287 0.042 0.000 0.945 62 K CB -0.130 32.385 32.500 0.024 0.000 0.750 62 K HN 0.684 nan 8.250 nan 0.000 0.464 63 S N 0.118 115.875 115.700 0.095 0.000 2.561 63 S HA 0.072 4.542 4.470 0.000 0.000 0.225 63 S C 1.049 175.770 174.600 0.203 0.000 0.977 63 S CA 0.113 58.413 58.200 0.167 0.000 0.926 63 S CB 0.217 63.529 63.200 0.186 0.000 0.769 63 S HN 0.164 nan 8.310 nan 0.000 0.533 64 A N 1.186 124.082 122.820 0.127 0.000 3.094 64 A HA 0.818 5.138 4.320 0.000 0.000 0.288 64 A C 0.292 177.928 177.584 0.086 0.000 1.519 64 A CA -0.205 51.901 52.037 0.115 0.000 1.227 64 A CB -0.668 18.351 19.000 0.031 0.000 1.175 64 A HN 0.773 nan 8.150 nan 0.000 0.568 65 A N -0.129 122.758 122.820 0.111 0.000 2.485 65 A HA 0.906 5.226 4.320 0.000 0.000 0.292 65 A C 0.996 178.584 177.584 0.007 0.000 1.147 65 A CA 0.114 52.182 52.037 0.053 0.000 0.750 65 A CB 0.492 19.522 19.000 0.051 0.000 1.331 65 A HN 2.306 nan 8.150 nan 0.000 0.419 66 G N 1.012 109.803 108.800 -0.016 0.000 2.675 66 G HA2 -0.361 3.600 3.960 0.000 0.000 0.312 66 G HA3 -0.361 3.600 3.960 0.000 0.000 0.312 66 G C 0.795 175.631 174.900 -0.107 0.000 1.186 66 G CA 0.801 45.865 45.100 -0.060 0.000 0.965 66 G HN 0.919 nan 8.290 nan 0.000 0.548 67 N N 0.320 118.851 118.700 -0.283 0.000 2.446 67 N HA 0.053 4.793 4.740 0.000 0.000 0.179 67 N C 1.004 176.345 175.510 -0.281 0.000 1.054 67 N CA 1.303 54.147 53.050 -0.343 0.000 0.905 67 N CB 0.139 38.279 38.487 -0.580 0.000 0.973 67 N HN 0.557 nan 8.380 nan 0.000 0.448 68 Y N -0.075 120.185 120.300 -0.067 0.000 2.720 68 Y HA 0.230 4.781 4.550 0.001 0.000 0.277 68 Y C 1.957 177.602 175.900 -0.425 0.000 1.144 68 Y CA -0.668 57.210 58.100 -0.371 0.000 1.221 68 Y CB -0.150 38.171 38.460 -0.232 0.000 1.163 68 Y HN -0.120 nan 8.280 nan 0.000 0.537 69 T N 0.370 114.877 114.554 -0.079 0.000 2.803 69 T HA -0.217 4.133 4.350 0.000 0.000 0.269 69 T C 1.748 176.455 174.700 0.012 0.000 1.052 69 T CA 1.994 64.094 62.100 -0.000 0.000 1.136 69 T CB -0.408 68.502 68.868 0.070 0.000 0.864 69 T HN 0.504 nan 8.240 nan 0.000 0.467 70 F N 0.664 120.691 119.950 0.128 0.000 2.546 70 F HA 0.216 4.744 4.527 0.000 0.000 0.298 70 F C 1.767 177.648 175.800 0.135 0.000 1.120 70 F CA 0.352 58.424 58.000 0.121 0.000 1.456 70 F CB -0.772 38.298 39.000 0.116 0.000 1.088 70 F HN 0.083 nan 8.300 nan 0.000 0.572 71 N N 0.879 119.383 118.700 -0.327 0.000 2.373 71 N HA -0.077 4.663 4.740 0.000 0.000 0.181 71 N C 1.754 177.261 175.510 -0.004 0.000 1.082 71 N CA 0.636 53.617 53.050 -0.115 0.000 0.885 71 N CB -0.194 38.157 38.487 -0.227 0.000 0.977 71 N HN 0.609 nan 8.380 nan 0.000 0.462 72 E N 2.142 122.342 120.200 0.000 0.000 2.049 72 E HA -0.249 4.101 4.350 0.000 0.000 0.198 72 E C 1.958 178.587 176.600 0.048 0.000 1.007 72 E CA 1.334 57.749 56.400 0.025 0.000 0.809 72 E CB 0.061 29.781 29.700 0.032 0.000 0.749 72 E HN 0.386 nan 8.360 nan 0.000 0.450 73 R N 1.178 121.728 120.500 0.083 0.000 2.117 73 R HA -0.112 4.228 4.340 0.000 0.000 0.243 73 R C 0.913 177.288 176.300 0.125 0.000 1.143 73 R CA 1.034 57.195 56.100 0.101 0.000 0.968 73 R CB -0.566 29.810 30.300 0.126 0.000 0.863 73 R HN -0.016 nan 8.270 nan 0.000 0.444 77 D N 1.817 122.209 120.400 -0.013 0.000 2.333 77 D HA 0.212 4.852 4.640 0.000 0.000 0.208 77 D C 1.002 177.286 176.300 -0.027 0.000 0.984 77 D CA 0.730 54.749 54.000 0.032 0.000 0.873 77 D CB 0.370 41.252 40.800 0.135 0.000 0.935 77 D HN 0.305 nan 8.370 nan 0.000 0.521 78 A N 0.328 122.993 122.820 -0.259 0.000 2.366 78 A HA 0.242 4.562 4.320 0.000 0.000 0.249 78 A C 1.627 179.082 177.584 -0.215 0.000 1.084 78 A CA 0.081 51.827 52.037 -0.485 0.000 0.794 78 A CB 0.879 19.304 19.000 -0.958 0.000 1.034 78 A HN 0.048 nan 8.150 nan 0.000 0.491 79 S N 0.066 115.696 115.700 -0.116 0.000 2.338 79 S HA -0.065 4.405 4.470 0.000 0.000 0.218 79 S C 0.560 175.056 174.600 -0.173 0.000 1.032 79 S CA 1.398 59.573 58.200 -0.041 0.000 0.999 79 S CB -0.438 62.856 63.200 0.156 0.000 0.905 79 S HN 0.790 nan 8.310 nan 0.000 0.439 80 H N -0.751 118.240 119.070 -0.132 0.000 2.538 80 H HA 0.623 5.179 4.556 0.000 0.000 0.353 80 H C -1.210 174.023 175.328 -0.158 0.000 1.109 80 H CA -0.530 55.444 56.048 -0.123 0.000 1.192 80 H CB 1.820 31.531 29.762 -0.086 0.000 1.555 80 H HN 0.055 nan 8.280 nan 0.000 0.518 81 V N 4.322 124.190 119.914 -0.076 0.000 2.378 81 V HA 0.245 4.365 4.120 0.000 0.000 0.288 81 V C -0.395 175.610 176.094 -0.148 0.000 1.016 81 V CA -0.766 61.459 62.300 -0.124 0.000 0.840 81 V CB 1.514 33.242 31.823 -0.158 0.000 0.994 81 V HN 0.510 nan 8.190 nan 0.000 0.431 82 V N 6.003 125.823 119.914 -0.156 0.000 2.407 82 V HA 0.390 4.510 4.120 0.000 0.000 0.278 82 V C 0.045 175.965 176.094 -0.290 0.000 1.037 82 V CA -0.499 61.613 62.300 -0.313 0.000 0.900 82 V CB 1.746 33.253 31.823 -0.526 0.000 0.983 82 V HN 0.596 nan 8.190 nan 0.000 0.459 83 V N 5.824 125.516 119.914 -0.370 0.000 2.370 83 V HA 0.432 4.552 4.120 0.000 0.000 0.279 83 V C -0.374 175.532 176.094 -0.314 0.000 1.029 83 V CA -0.410 61.706 62.300 -0.307 0.000 0.870 83 V CB 1.110 32.702 31.823 -0.385 0.000 0.984 83 V HN 0.642 nan 8.190 nan 0.000 0.451 84 F N 3.599 123.426 119.950 -0.206 0.000 2.411 84 F HA 0.531 5.058 4.527 0.001 0.000 0.350 84 F C 0.493 176.216 175.800 -0.128 0.000 1.114 84 F CA -0.171 57.741 58.000 -0.147 0.000 1.135 84 F CB 1.026 39.922 39.000 -0.173 0.000 1.120 84 F HN 0.422 nan 8.300 nan 0.000 0.495 85 C N 2.484 121.763 119.300 -0.035 0.000 2.563 85 C HA 0.892 5.353 4.460 0.000 0.000 0.314 85 C C 0.081 175.117 174.990 0.078 0.000 1.199 85 C CA -1.095 57.935 59.018 0.020 0.000 1.564 85 C CB 0.866 28.585 27.740 -0.035 0.000 2.173 85 C HN 0.935 nan 8.230 nan 0.000 0.485 86 A N 1.905 124.805 122.820 0.133 0.000 2.320 86 A HA 0.692 5.012 4.320 0.000 0.000 0.334 86 A C -0.333 177.305 177.584 0.089 0.000 1.147 86 A CA -0.554 51.547 52.037 0.107 0.000 0.820 86 A CB 0.490 19.535 19.000 0.075 0.000 1.218 86 A HN 0.889 nan 8.150 nan 0.000 0.482 87 K N 0.357 120.709 120.400 -0.081 0.000 2.414 87 K HA 0.158 4.478 4.320 0.000 0.000 0.272 87 K C 1.113 177.583 176.600 -0.217 0.000 0.993 87 K CA 0.747 56.827 56.287 -0.346 0.000 0.964 87 K CB 0.461 32.618 32.500 -0.573 0.000 0.925 87 K HN 0.827 nan 8.250 nan 0.000 0.487 88 T N -1.317 113.084 114.554 -0.255 0.000 3.067 88 T HA 0.215 4.565 4.350 0.000 0.000 0.261 88 T C 0.559 175.201 174.700 -0.097 0.000 1.110 88 T CA 0.180 62.203 62.100 -0.127 0.000 1.113 88 T CB 0.207 69.002 68.868 -0.122 0.000 0.917 88 T HN 0.585 nan 8.240 nan 0.000 0.499 92 D N 0.560 121.020 120.400 0.100 0.000 2.123 92 D HA -0.104 4.536 4.640 0.000 0.000 0.196 92 D C 2.019 178.386 176.300 0.112 0.000 0.992 92 D CA 2.126 56.186 54.000 0.099 0.000 0.833 92 D CB -0.273 40.567 40.800 0.066 0.000 0.954 92 D HN 0.566 nan 8.370 nan 0.000 0.455 93 A N 0.717 123.605 122.820 0.113 0.000 1.978 93 A HA -0.184 4.136 4.320 0.000 0.000 0.220 93 A C 2.119 179.790 177.584 0.145 0.000 1.170 93 A CA 1.002 53.104 52.037 0.108 0.000 0.636 93 A CB -1.033 18.029 19.000 0.103 0.000 0.810 93 A HN 0.429 nan 8.150 nan 0.000 0.448 94 W N 0.428 121.728 121.300 0.001 0.000 2.409 94 W HA -0.087 4.573 4.660 0.001 0.000 0.299 94 W C 1.656 178.178 176.519 0.005 0.000 1.203 94 W CA 1.359 58.701 57.345 -0.006 0.000 1.298 94 W CB -0.236 29.207 29.460 -0.028 0.000 1.127 94 W HN 0.316 nan 8.180 nan 0.000 0.528 95 L N 0.410 121.755 121.223 0.203 0.000 2.042 95 L HA -0.255 4.085 4.340 0.000 0.000 0.210 95 L C 2.507 179.391 176.870 0.025 0.000 1.076 95 L CA 1.905 56.815 54.840 0.117 0.000 0.749 95 L CB -1.077 41.074 42.059 0.153 0.000 0.893 95 L HN -0.005 nan 8.230 nan 0.000 0.432 96 E N 0.493 120.707 120.200 0.022 0.000 2.058 96 E HA -0.290 4.060 4.350 0.000 0.000 0.194 96 E C 2.388 178.953 176.600 -0.059 0.000 0.997 96 E CA 1.266 57.662 56.400 -0.005 0.000 0.801 96 E CB -0.007 29.697 29.700 0.007 0.000 0.746 96 E HN 0.279 nan 8.360 nan 0.000 0.450 97 R N 0.205 120.625 120.500 -0.133 0.000 2.096 97 R HA -0.136 4.204 4.340 0.000 0.000 0.235 97 R C 2.190 178.334 176.300 -0.259 0.000 1.127 97 R CA 1.470 57.433 56.100 -0.229 0.000 0.968 97 R CB -0.139 29.925 30.300 -0.392 0.000 0.861 97 R HN 0.127 nan 8.270 nan 0.000 0.440 98 V N 0.267 120.003 119.914 -0.296 0.000 2.270 98 V HA -0.201 3.919 4.120 0.000 0.000 0.245 98 V C 2.317 178.379 176.094 -0.053 0.000 1.043 98 V CA 1.691 63.863 62.300 -0.214 0.000 1.014 98 V CB -0.389 31.326 31.823 -0.180 0.000 0.645 98 V HN 0.283 nan 8.190 nan 0.000 0.447 99 V N 0.239 120.160 119.914 0.012 0.000 2.343 99 V HA -0.253 3.868 4.120 0.000 0.000 0.247 99 V C 2.242 178.428 176.094 0.153 0.000 1.051 99 V CA 2.485 64.861 62.300 0.127 0.000 1.036 99 V CB -0.511 31.361 31.823 0.082 0.000 0.654 99 V HN 0.590 nan 8.190 nan 0.000 0.451 100 D N -0.621 119.811 120.400 0.053 0.000 2.149 100 D HA -0.209 4.431 4.640 0.000 0.000 0.198 100 D C 2.088 178.412 176.300 0.039 0.000 0.990 100 D CA 1.720 55.748 54.000 0.047 0.000 0.839 100 D CB -0.183 40.617 40.800 -0.001 0.000 0.948 100 D HN 0.578 nan 8.370 nan 0.000 0.460 101 Q N 0.925 120.720 119.800 -0.008 0.000 2.083 101 Q HA -0.097 4.243 4.340 0.000 0.000 0.198 101 Q C 1.768 177.752 176.000 -0.026 0.000 0.969 101 Q CA 1.323 57.105 55.803 -0.035 0.000 0.838 101 Q CB -0.064 28.622 28.738 -0.087 0.000 0.900 101 Q HN 0.278 nan 8.270 nan 0.000 0.436 102 E N 0.046 120.243 120.200 -0.005 0.000 2.110 102 E HA -0.206 4.144 4.350 0.000 0.000 0.193 102 E C 1.467 177.962 176.600 -0.174 0.000 0.988 102 E CA 1.241 57.575 56.400 -0.109 0.000 0.804 102 E CB -0.106 29.547 29.700 -0.079 0.000 0.745 102 E HN 0.480 nan 8.360 nan 0.000 0.458 103 D N 0.590 121.058 120.400 0.114 0.000 2.084 103 D HA -0.106 4.534 4.640 0.000 0.000 0.196 103 D C 1.946 178.278 176.300 0.053 0.000 0.985 103 D CA 1.613 55.735 54.000 0.204 0.000 0.826 103 D CB -0.152 40.832 40.800 0.307 0.000 0.978 103 D HN 0.094 nan 8.370 nan 0.000 0.456 104 A N 0.387 123.226 122.820 0.033 0.000 1.948 104 A HA -0.198 4.122 4.320 0.000 0.000 0.220 104 A C 1.803 179.378 177.584 -0.015 0.000 1.177 104 A CA 2.015 54.057 52.037 0.009 0.000 0.636 104 A CB -0.593 18.408 19.000 0.002 0.000 0.815 104 A HN 0.240 nan 8.150 nan 0.000 0.449 105 D N -1.403 118.970 120.400 -0.044 0.000 2.363 105 D HA 0.231 4.871 4.640 0.000 0.000 0.220 105 D C 1.286 177.540 176.300 -0.077 0.000 0.994 105 D CA 1.145 55.112 54.000 -0.055 0.000 0.890 105 D CB -0.081 40.682 40.800 -0.063 0.000 0.906 105 D HN 0.658 nan 8.370 nan 0.000 0.530 106 G N 1.422 110.166 108.800 -0.095 0.000 2.165 106 G HA2 -0.329 3.631 3.960 0.000 0.000 0.226 106 G HA3 -0.329 3.631 3.960 0.000 0.000 0.226 106 G C 0.950 175.752 174.900 -0.163 0.000 1.035 106 G CA -0.134 44.915 45.100 -0.085 0.000 0.744 106 G HN 0.323 nan 8.290 nan 0.000 0.501 107 R N -1.181 119.097 120.500 -0.370 0.000 2.297 107 R HA 0.253 4.593 4.340 0.000 0.000 0.197 107 R C -0.142 175.837 176.300 -0.536 0.000 0.943 107 R CA 0.510 56.294 56.100 -0.527 0.000 1.038 107 R CB 0.164 30.018 30.300 -0.742 0.000 0.957 107 R HN 0.348 nan 8.270 nan 0.000 0.484 108 F N -0.702 119.257 119.950 0.014 0.000 2.460 108 F HA 0.373 4.900 4.527 0.000 0.000 0.341 108 F C 0.892 176.699 175.800 0.012 0.000 1.130 108 F CA -1.458 56.550 58.000 0.014 0.000 0.962 108 F CB 1.447 40.455 39.000 0.012 0.000 1.171 108 F HN -0.164 nan 8.300 nan 0.000 0.436 109 A N 1.817 124.749 122.820 0.187 0.000 2.015 109 A HA 0.106 4.427 4.320 0.000 0.000 0.219 109 A C 1.001 178.642 177.584 0.095 0.000 1.163 109 A CA 1.630 53.731 52.037 0.107 0.000 0.646 109 A CB -0.515 18.531 19.000 0.076 0.000 0.806 109 A HN 0.686 nan 8.150 nan 0.000 0.448 110 T N -6.483 108.134 114.554 0.106 0.000 2.896 110 T HA 0.537 4.888 4.350 0.000 0.000 0.297 110 T C -2.554 172.167 174.700 0.035 0.000 1.108 110 T CA -1.498 60.636 62.100 0.058 0.000 1.004 110 T CB 1.742 70.631 68.868 0.034 0.000 1.159 110 T HN -0.146 nan 8.240 nan 0.000 0.499 111 P HA -0.114 nan 4.420 nan 0.000 0.217 111 P C 1.385 178.642 177.300 -0.071 0.000 1.148 111 P CA 1.199 64.283 63.100 -0.027 0.000 0.828 111 P CB 0.199 31.890 31.700 -0.015 0.000 0.783 112 E N 0.226 120.396 120.200 -0.049 0.000 2.047 112 E HA -0.142 4.208 4.350 0.000 0.000 0.191 112 E C 1.943 178.485 176.600 -0.097 0.000 0.987 112 E CA 1.527 57.890 56.400 -0.061 0.000 0.799 112 E CB -1.202 28.479 29.700 -0.031 0.000 0.752 112 E HN 0.058 nan 8.360 nan 0.000 0.449 113 A N 1.169 123.946 122.820 -0.072 0.000 1.948 113 A HA -0.268 4.052 4.320 0.000 0.000 0.220 113 A C 2.219 179.567 177.584 -0.395 0.000 1.177 113 A CA 2.051 54.040 52.037 -0.080 0.000 0.636 113 A CB -0.709 18.347 19.000 0.092 0.000 0.815 113 A HN 0.325 nan 8.150 nan 0.000 0.449 114 K N -0.436 119.598 120.400 -0.609 0.000 2.025 114 K HA -0.041 4.279 4.320 0.000 0.000 0.207 114 K C 2.189 178.436 176.600 -0.588 0.000 1.049 114 K CA 1.168 56.767 56.287 -1.147 0.000 0.933 114 K CB -0.354 31.747 32.500 -0.665 0.000 0.714 114 K HN 0.344 nan 8.250 nan 0.000 0.438 115 A N 1.165 123.801 122.820 -0.307 0.000 1.902 115 A HA -0.117 4.204 4.320 0.000 0.000 0.217 115 A C 2.336 179.834 177.584 -0.142 0.000 1.181 115 A CA 1.942 53.875 52.037 -0.174 0.000 0.623 115 A CB -0.830 18.105 19.000 -0.109 0.000 0.818 115 A HN 0.501 nan 8.150 nan 0.000 0.443 116 A N -0.022 122.713 122.820 -0.143 0.000 1.933 116 A HA -0.203 4.117 4.320 0.000 0.000 0.218 116 A C 1.942 179.492 177.584 -0.057 0.000 1.175 116 A CA 2.023 54.012 52.037 -0.080 0.000 0.628 116 A CB -0.765 18.201 19.000 -0.056 0.000 0.814 116 A HN 0.654 nan 8.150 nan 0.000 0.444 117 N N -0.151 118.471 118.700 -0.130 0.000 2.120 117 N HA -0.179 4.562 4.740 0.000 0.000 0.188 117 N C 1.577 177.101 175.510 0.024 0.000 1.024 117 N CA 1.602 54.641 53.050 -0.018 0.000 0.852 117 N CB -0.205 38.261 38.487 -0.035 0.000 1.003 117 N HN 0.399 nan 8.380 nan 0.000 0.424 118 D N 0.312 120.679 120.400 -0.054 0.000 2.092 118 D HA -0.151 4.490 4.640 0.000 0.000 0.193 118 D C 1.551 177.884 176.300 0.055 0.000 0.994 118 D CA 1.237 55.240 54.000 0.005 0.000 0.828 118 D CB -0.017 40.758 40.800 -0.041 0.000 0.963 118 D HN 0.279 nan 8.370 nan 0.000 0.450 119 K N -0.301 120.117 120.400 0.030 0.000 2.097 119 K HA -0.070 4.250 4.320 0.000 0.000 0.206 119 K C 2.205 178.877 176.600 0.121 0.000 1.049 119 K CA 1.149 57.468 56.287 0.054 0.000 0.933 119 K CB -0.354 32.151 32.500 0.008 0.000 0.717 119 K HN 0.164 nan 8.250 nan 0.000 0.442 120 G N 1.426 110.304 108.800 0.129 0.000 2.421 120 G HA2 -0.296 3.664 3.960 0.000 0.000 0.216 120 G HA3 -0.296 3.664 3.960 0.000 0.000 0.216 120 G C 1.515 176.650 174.900 0.392 0.000 1.171 120 G CA 0.804 46.043 45.100 0.233 0.000 0.775 120 G HN 0.234 nan 8.290 nan 0.000 0.543 121 R N 0.196 120.879 120.500 0.305 0.000 2.066 121 R HA 0.020 4.360 4.340 0.000 0.000 0.232 121 R C 2.747 179.243 176.300 0.326 0.000 1.131 121 R CA 1.145 57.450 56.100 0.341 0.000 0.955 121 R CB -0.210 30.235 30.300 0.241 0.000 0.851 121 R HN 0.260 nan 8.270 nan 0.000 0.432 122 R N -0.558 120.079 120.500 0.228 0.000 2.152 122 R HA -0.135 4.206 4.340 0.000 0.000 0.232 122 R C 2.069 178.453 176.300 0.140 0.000 1.117 122 R CA 1.330 57.531 56.100 0.168 0.000 0.981 122 R CB -0.424 29.947 30.300 0.118 0.000 0.870 122 R HN 0.239 nan 8.270 nan 0.000 0.451 123 F N 0.523 120.477 119.950 0.008 0.000 2.126 123 F HA -0.207 4.320 4.527 0.000 0.000 0.299 123 F C 1.464 177.129 175.800 -0.225 0.000 1.096 123 F CA 1.432 59.349 58.000 -0.138 0.000 1.255 123 F CB -0.228 38.641 39.000 -0.218 0.000 0.997 123 F HN -0.136 nan 8.300 nan 0.000 0.479 124 F N 0.131 119.961 119.950 -0.201 0.000 2.219 124 F HA 0.119 4.646 4.527 0.000 0.000 0.294 124 F C 2.583 178.150 175.800 -0.390 0.000 1.086 124 F CA 1.106 58.878 58.000 -0.379 0.000 1.330 124 F CB -1.323 37.645 39.000 -0.054 0.000 1.047 124 F HN 0.041 nan 8.300 nan 0.000 0.495 125 A N -0.441 122.420 122.820 0.069 0.000 1.892 125 A HA -0.155 4.166 4.320 0.000 0.000 0.218 125 A C 1.162 178.702 177.584 -0.073 0.000 1.188 125 A CA 1.566 53.638 52.037 0.058 0.000 0.631 125 A CB -0.870 18.270 19.000 0.233 0.000 0.822 125 A HN 0.194 nan 8.150 nan 0.000 0.447 129 R N 0.974 121.490 120.500 0.027 0.000 2.075 129 R HA 0.013 4.354 4.340 0.000 0.000 0.232 129 R C 1.916 178.224 176.300 0.014 0.000 1.126 129 R CA 1.864 57.995 56.100 0.053 0.000 0.963 129 R CB 0.321 30.655 30.300 0.058 0.000 0.858 129 R HN 0.008 nan 8.270 nan 0.000 0.435 130 V N -1.129 118.766 119.914 -0.033 0.000 2.690 130 V HA -0.040 4.080 4.120 0.000 0.000 0.240 130 V C 2.049 178.113 176.094 -0.051 0.000 1.078 130 V CA 1.308 63.586 62.300 -0.036 0.000 1.102 130 V CB 0.445 32.242 31.823 -0.043 0.000 0.800 130 V HN 0.251 nan 8.190 nan 0.000 0.479 131 S N 0.082 115.726 115.700 -0.094 0.000 2.315 131 S HA 0.040 4.511 4.470 0.000 0.000 0.211 131 S C 1.862 176.414 174.600 -0.079 0.000 1.029 131 S CA 1.111 59.252 58.200 -0.099 0.000 0.956 131 S CB -0.279 62.831 63.200 -0.151 0.000 0.918 131 S HN 0.413 nan 8.310 nan 0.000 0.470 132 L N 0.925 122.086 121.223 -0.103 0.000 2.313 132 L HA 0.183 4.523 4.340 0.000 0.000 0.214 132 L C 0.838 177.715 176.870 0.011 0.000 1.119 132 L CA 0.480 55.287 54.840 -0.055 0.000 0.809 132 L CB -0.306 41.708 42.059 -0.076 0.000 0.933 132 L HN 0.269 nan 8.230 nan 0.000 0.449 133 K N 1.136 121.553 120.400 0.029 0.000 3.069 133 K HA -0.196 4.124 4.320 0.000 0.000 0.267 133 K C -0.083 176.633 176.600 0.192 0.000 1.082 133 K CA 1.161 57.504 56.287 0.092 0.000 0.782 133 K CB -1.595 30.948 32.500 0.071 0.000 1.230 133 K HN 0.662 nan 8.250 nan 0.000 0.488 134 D N -0.879 119.606 120.400 0.141 0.000 2.696 134 D HA 0.026 4.667 4.640 0.000 0.000 0.269 134 D C 0.765 177.036 176.300 -0.048 0.000 1.319 134 D CA -0.096 53.906 54.000 0.004 0.000 0.826 134 D CB 0.196 40.977 40.800 -0.032 0.000 1.086 134 D HN 0.156 nan 8.370 nan 0.000 0.481 135 D N 0.897 121.410 120.400 0.188 0.000 2.144 135 D HA -0.270 4.370 4.640 0.000 0.000 0.200 135 D C 1.684 178.094 176.300 0.182 0.000 0.978 135 D CA 1.460 55.614 54.000 0.256 0.000 0.833 135 D CB -0.971 40.008 40.800 0.298 0.000 0.961 135 D HN 0.623 nan 8.370 nan 0.000 0.470 136 H N 0.434 119.556 119.070 0.086 0.000 2.319 136 H HA -0.103 4.453 4.556 0.000 0.000 0.297 136 H C 1.982 177.340 175.328 0.050 0.000 1.097 136 H CA 1.612 57.684 56.048 0.041 0.000 1.285 136 H CB -0.634 29.143 29.762 0.025 0.000 1.368 136 H HN 0.187 nan 8.280 nan 0.000 0.495 137 Q N -0.311 119.236 119.800 -0.422 0.000 2.172 137 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 137 Q C 0.707 176.671 176.000 -0.059 0.000 0.964 137 Q CA 0.458 56.131 55.803 -0.216 0.000 0.855 137 Q CB -0.050 28.509 28.738 -0.298 0.000 0.918 137 Q HN 0.476 nan 8.270 nan 0.000 0.444 141 K N 0.452 120.874 120.400 0.038 0.000 2.148 141 K HA -0.108 4.213 4.320 0.000 0.000 0.204 141 K C 1.791 178.442 176.600 0.085 0.000 1.050 141 K CA 1.443 57.763 56.287 0.055 0.000 0.942 141 K CB -0.066 32.442 32.500 0.012 0.000 0.724 141 K HN 0.414 nan 8.250 nan 0.000 0.446 142 Q N 0.524 120.310 119.800 -0.024 0.000 2.124 142 Q HA -0.096 4.245 4.340 0.000 0.000 0.202 142 Q C 2.267 178.450 176.000 0.305 0.000 0.977 142 Q CA 1.029 56.857 55.803 0.042 0.000 0.850 142 Q CB -0.507 28.104 28.738 -0.212 0.000 0.901 142 Q HN 0.140 nan 8.270 nan 0.000 0.429 143 V N -0.008 120.080 119.914 0.291 0.000 2.358 143 V HA -0.242 3.878 4.120 0.000 0.000 0.246 143 V C 1.888 178.045 176.094 0.106 0.000 1.047 143 V CA 1.502 63.992 62.300 0.316 0.000 1.035 143 V CB -0.692 31.279 31.823 0.246 0.000 0.658 143 V HN 0.269 nan 8.190 nan 0.000 0.452 144 Y N -0.500 119.815 120.300 0.025 0.000 2.242 144 Y HA -0.182 4.368 4.550 0.000 0.000 0.291 144 Y C 2.301 178.181 175.900 -0.033 0.000 1.137 144 Y CA 1.619 59.690 58.100 -0.049 0.000 1.181 144 Y CB -0.134 38.309 38.460 -0.029 0.000 0.989 144 Y HN 0.148 nan 8.280 nan 0.000 0.527 145 L N 0.154 121.485 121.223 0.180 0.000 2.013 145 L HA -0.323 4.018 4.340 0.000 0.000 0.212 145 L C 2.443 179.365 176.870 0.088 0.000 1.073 145 L CA 1.749 56.670 54.840 0.134 0.000 0.753 145 L CB -0.491 41.665 42.059 0.162 0.000 0.890 145 L HN 0.274 nan 8.230 nan 0.000 0.432 146 N N -0.236 118.521 118.700 0.095 0.000 2.104 146 N HA -0.185 4.555 4.740 0.000 0.000 0.190 146 N C 1.763 177.220 175.510 -0.088 0.000 1.024 146 N CA 1.930 54.974 53.050 -0.011 0.000 0.853 146 N CB -0.231 38.172 38.487 -0.140 0.000 1.008 146 N HN 0.263 nan 8.380 nan 0.000 0.424 147 V N 0.728 120.432 119.914 -0.350 0.000 2.287 147 V HA -0.194 3.927 4.120 0.000 0.000 0.248 147 V C 2.499 178.483 176.094 -0.183 0.000 1.053 147 V CA 2.063 63.990 62.300 -0.621 0.000 1.027 147 V CB -1.265 30.053 31.823 -0.842 0.000 0.646 147 V HN 0.448 nan 8.190 nan 0.000 0.447 148 G N -0.302 108.449 108.800 -0.081 0.000 2.421 148 G HA2 -0.364 3.596 3.960 0.000 0.000 0.216 148 G HA3 -0.364 3.596 3.960 0.000 0.000 0.216 148 G C 1.419 176.326 174.900 0.012 0.000 1.171 148 G CA 1.206 46.300 45.100 -0.009 0.000 0.775 148 G HN 0.580 nan 8.290 nan 0.000 0.543 149 N N -0.457 118.264 118.700 0.034 0.000 2.104 149 N HA -0.142 4.598 4.740 0.000 0.000 0.190 149 N C 1.831 177.376 175.510 0.059 0.000 1.024 149 N CA 1.340 54.418 53.050 0.046 0.000 0.853 149 N CB -0.316 38.209 38.487 0.064 0.000 1.008 149 N HN 0.262 nan 8.380 nan 0.000 0.424 150 F N 0.770 120.673 119.950 -0.078 0.000 2.113 150 F HA 0.055 4.582 4.527 0.000 0.000 0.297 150 F C 1.799 177.557 175.800 -0.070 0.000 1.103 150 F CA 1.038 59.000 58.000 -0.063 0.000 1.248 150 F CB -0.332 38.679 39.000 0.018 0.000 0.999 150 F HN 0.050 nan 8.300 nan 0.000 0.475 151 L N -0.480 120.723 121.223 -0.033 0.000 2.042 151 L HA -0.229 4.111 4.340 0.000 0.000 0.210 151 L C 2.392 179.155 176.870 -0.177 0.000 1.076 151 L CA 1.018 55.779 54.840 -0.130 0.000 0.749 151 L CB -0.835 41.194 42.059 -0.051 0.000 0.893 151 L HN 0.264 nan 8.230 nan 0.000 0.432 152 L N 0.009 121.160 121.223 -0.120 0.000 2.109 152 L HA 0.007 4.347 4.340 0.000 0.000 0.207 152 L C 2.333 179.118 176.870 -0.143 0.000 1.086 152 L CA 1.920 56.698 54.840 -0.104 0.000 0.760 152 L CB -1.045 40.981 42.059 -0.056 0.000 0.910 152 L HN 0.104 nan 8.230 nan 0.000 0.437 153 G N -0.563 108.129 108.800 -0.180 0.000 2.433 153 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 153 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 153 G C 1.586 176.322 174.900 -0.274 0.000 1.186 153 G CA 1.611 46.589 45.100 -0.203 0.000 0.779 153 G HN 0.454 nan 8.290 nan 0.000 0.543 154 V N -0.809 118.840 119.914 -0.441 0.000 2.515 154 V HA 0.115 4.235 4.120 0.000 0.000 0.250 154 V C 2.944 178.880 176.094 -0.264 0.000 1.058 154 V CA 1.827 63.873 62.300 -0.423 0.000 1.064 154 V CB -1.053 30.402 31.823 -0.614 0.000 0.675 154 V HN 0.415 nan 8.190 nan 0.000 0.461 155 A N 1.320 124.004 122.820 -0.227 0.000 1.902 155 A HA 0.249 4.570 4.320 0.000 0.000 0.217 155 A C 1.848 179.364 177.584 -0.115 0.000 1.181 155 A CA 1.476 53.420 52.037 -0.155 0.000 0.623 155 A CB -1.043 17.880 19.000 -0.128 0.000 0.818 155 A HN 1.112 nan 8.150 nan 0.000 0.443 159 L N 0.827 121.966 121.223 -0.139 0.000 2.416 159 L HA 0.617 4.958 4.340 0.000 0.000 0.262 159 L C -0.515 176.233 176.870 -0.204 0.000 1.093 159 L CA -1.017 53.671 54.840 -0.253 0.000 0.801 159 L CB 1.045 42.944 42.059 -0.267 0.000 1.191 159 L HN -0.075 nan 8.230 nan 0.000 0.459 160 D N 0.364 120.653 120.400 -0.186 0.000 2.252 160 D HA 0.752 5.392 4.640 0.000 0.000 0.245 160 D C -0.663 175.664 176.300 0.046 0.000 1.009 160 D CA -0.111 53.812 54.000 -0.129 0.000 0.870 160 D CB 2.316 43.052 40.800 -0.107 0.000 1.251 160 D HN 0.628 nan 8.370 nan 0.000 0.460 161 A N 0.457 123.272 122.820 -0.008 0.000 2.586 161 A HA 0.675 4.996 4.320 0.000 0.000 0.290 161 A C -1.764 175.875 177.584 0.093 0.000 1.086 161 A CA -0.671 51.449 52.037 0.138 0.000 0.665 161 A CB 1.804 20.815 19.000 0.017 0.000 1.279 161 A HN 0.364 nan 8.150 nan 0.000 0.423 162 V N 1.197 121.210 119.914 0.166 0.000 2.817 162 V HA 0.725 4.845 4.120 0.000 0.000 0.303 162 V C -2.943 173.211 176.094 0.101 0.000 1.151 162 V CA -1.767 60.602 62.300 0.115 0.000 0.929 162 V CB 2.859 34.781 31.823 0.165 0.000 1.030 162 V HN 0.768 nan 8.190 nan 0.000 0.427 163 P HA 0.456 nan 4.420 nan 0.000 0.292 163 P C -0.830 176.515 177.300 0.075 0.000 1.326 163 P CA -0.033 63.090 63.100 0.037 0.000 0.787 163 P CB 0.768 32.468 31.700 -0.000 0.000 0.903 164 I N 3.416 124.038 120.570 0.087 0.000 2.339 164 I HA 0.224 4.394 4.170 0.000 0.000 0.290 164 I C 1.257 177.513 176.117 0.232 0.000 0.994 164 I CA -0.234 61.148 61.300 0.137 0.000 1.191 164 I CB 1.816 39.888 38.000 0.120 0.000 1.343 164 I HN 0.286 nan 8.210 nan 0.000 0.458 165 E N 3.831 124.115 120.200 0.139 0.000 2.447 165 E HA 0.095 4.445 4.350 0.000 0.000 0.204 165 E C 1.251 177.641 176.600 -0.350 0.000 0.977 165 E CA -0.151 56.249 56.400 0.001 0.000 0.950 165 E CB 0.628 30.328 29.700 -0.000 0.000 0.975 165 E HN 0.795 nan 8.360 nan 0.000 0.496 166 G N 2.366 110.996 108.800 -0.285 0.000 2.916 166 G HA2 0.302 4.262 3.960 0.000 0.000 0.280 166 G HA3 0.302 4.262 3.960 0.000 0.000 0.280 166 G C -0.447 173.844 174.900 -1.015 0.000 0.758 166 G CA 0.055 44.627 45.100 -0.880 0.000 1.993 166 G HN 0.105 nan 8.290 nan 0.000 0.564 167 F N -1.039 118.256 119.950 -1.092 0.000 2.713 167 F HA 0.516 5.043 4.527 0.001 0.000 0.311 167 F C -1.249 174.467 175.800 -0.140 0.000 1.141 167 F CA -2.080 55.666 58.000 -0.422 0.000 0.939 167 F CB 1.428 40.317 39.000 -0.185 0.000 1.325 167 F HN 0.036 nan 8.300 nan 0.000 0.453 168 D N 1.774 122.358 120.400 0.306 0.000 2.393 168 D HA 0.393 5.033 4.640 0.000 0.000 0.232 168 D C 0.971 177.438 176.300 0.279 0.000 1.192 168 D CA 0.414 54.549 54.000 0.225 0.000 0.882 168 D CB 1.754 42.693 40.800 0.231 0.000 1.038 168 D HN 0.843 nan 8.370 nan 0.000 0.499 169 A N 4.486 127.375 122.820 0.114 0.000 1.933 169 A HA -0.182 4.138 4.320 0.000 0.000 0.218 169 A C 1.847 179.556 177.584 0.207 0.000 1.175 169 A CA 1.206 53.405 52.037 0.269 0.000 0.628 169 A CB -0.245 18.821 19.000 0.109 0.000 0.814 169 A HN 0.689 nan 8.150 nan 0.000 0.444 170 E N -0.273 120.007 120.200 0.133 0.000 2.077 170 E HA -0.131 4.220 4.350 0.000 0.000 0.193 170 E C 1.956 178.627 176.600 0.117 0.000 0.989 170 E CA 1.329 57.793 56.400 0.106 0.000 0.800 170 E CB -0.332 29.413 29.700 0.075 0.000 0.746 170 E HN 0.432 nan 8.360 nan 0.000 0.452 171 V N 1.416 121.412 119.914 0.136 0.000 2.307 171 V HA -0.225 3.895 4.120 0.000 0.000 0.245 171 V C 2.271 178.452 176.094 0.145 0.000 1.045 171 V CA 1.246 63.620 62.300 0.123 0.000 1.024 171 V CB -0.419 31.480 31.823 0.126 0.000 0.651 171 V HN 0.205 nan 8.190 nan 0.000 0.449 172 L N 0.581 121.926 121.223 0.204 0.000 2.012 172 L HA -0.187 4.153 4.340 0.000 0.000 0.210 172 L C 2.134 179.152 176.870 0.247 0.000 1.073 172 L CA 2.069 57.045 54.840 0.227 0.000 0.748 172 L CB -1.153 41.020 42.059 0.190 0.000 0.891 172 L HN 0.331 nan 8.230 nan 0.000 0.431 173 D N -0.288 120.229 120.400 0.195 0.000 2.104 173 D HA -0.173 4.467 4.640 0.000 0.000 0.194 173 D C 2.194 178.582 176.300 0.147 0.000 0.994 173 D CA 1.673 55.773 54.000 0.168 0.000 0.830 173 D CB -0.303 40.574 40.800 0.128 0.000 0.959 173 D HN 0.452 nan 8.370 nan 0.000 0.452 174 A N 0.798 123.681 122.820 0.105 0.000 1.940 174 A HA -0.222 4.098 4.320 0.000 0.000 0.219 174 A C 2.110 179.707 177.584 0.023 0.000 1.176 174 A CA 1.960 54.032 52.037 0.058 0.000 0.631 174 A CB -0.564 18.460 19.000 0.041 0.000 0.814 174 A HN 0.162 nan 8.150 nan 0.000 0.446 175 E N -1.017 119.194 120.200 0.018 0.000 2.204 175 E HA -0.123 4.227 4.350 0.000 0.000 0.195 175 E C 0.819 177.200 176.600 -0.365 0.000 0.990 175 E CA 1.278 57.584 56.400 -0.158 0.000 0.821 175 E CB -0.319 29.291 29.700 -0.150 0.000 0.750 175 E HN 0.621 nan 8.360 nan 0.000 0.477 176 F N -1.423 118.527 119.950 0.001 0.000 2.688 176 F HA 0.362 4.889 4.527 0.000 0.000 0.310 176 F C 1.324 177.124 175.800 0.000 0.000 1.098 176 F CA 0.241 58.238 58.000 -0.004 0.000 1.228 176 F CB 1.154 40.147 39.000 -0.012 0.000 1.042 176 F HN 0.109 nan 8.300 nan 0.000 0.557 177 G N 1.162 110.036 108.800 0.123 0.000 2.221 177 G HA2 -0.298 3.662 3.960 0.000 0.000 0.265 177 G HA3 -0.298 3.662 3.960 0.000 0.000 0.265 177 G C 1.068 176.023 174.900 0.093 0.000 1.041 177 G CA 0.587 45.734 45.100 0.079 0.000 0.807 177 G HN 0.424 nan 8.290 nan 0.000 0.502 178 L N -0.665 120.632 121.223 0.122 0.000 2.027 178 L HA -0.049 4.291 4.340 0.000 0.000 0.206 178 L C 2.895 179.818 176.870 0.089 0.000 1.074 178 L CA 2.036 56.952 54.840 0.126 0.000 0.745 178 L CB -0.515 41.627 42.059 0.138 0.000 0.898 178 L HN 0.363 nan 8.230 nan 0.000 0.433 179 K N 0.572 121.008 120.400 0.059 0.000 2.034 179 K HA -0.269 4.051 4.320 0.000 0.000 0.214 179 K C 1.963 178.557 176.600 -0.010 0.000 1.051 179 K CA 2.302 58.599 56.287 0.017 0.000 0.931 179 K CB 0.010 32.520 32.500 0.018 0.000 0.715 179 K HN 0.278 nan 8.250 nan 0.000 0.446 180 E N 0.365 120.568 120.200 0.006 0.000 2.106 180 E HA -0.132 4.218 4.350 0.000 0.000 0.192 180 E C 1.733 178.324 176.600 -0.014 0.000 0.984 180 E CA 1.266 57.663 56.400 -0.006 0.000 0.806 180 E CB 0.027 29.730 29.700 0.006 0.000 0.750 180 E HN 0.268 nan 8.360 nan 0.000 0.458 181 K N -0.777 119.632 120.400 0.015 0.000 2.365 181 K HA 0.060 4.380 4.320 0.000 0.000 0.199 181 K C 0.862 177.402 176.600 -0.101 0.000 1.045 181 K CA 0.674 56.982 56.287 0.035 0.000 0.962 181 K CB 0.183 32.755 32.500 0.120 0.000 0.759 181 K HN 0.295 nan 8.250 nan 0.000 0.469 182 G N 0.128 108.811 108.800 -0.194 0.000 2.138 182 G HA2 -0.225 3.735 3.960 0.000 0.000 0.193 182 G HA3 -0.225 3.735 3.960 0.000 0.000 0.193 182 G C -0.484 173.975 174.900 -0.735 0.000 0.998 182 G CA -0.391 44.430 45.100 -0.465 0.000 0.668 182 G HN 0.191 nan 8.290 nan 0.000 0.516 183 Y N -0.805 119.425 120.300 -0.118 0.000 2.633 183 Y HA 0.846 5.396 4.550 0.000 0.000 0.339 183 Y C 0.492 176.365 175.900 -0.046 0.000 1.045 183 Y CA -0.393 57.642 58.100 -0.108 0.000 1.098 183 Y CB 2.258 40.639 38.460 -0.132 0.000 1.296 183 Y HN 0.188 nan 8.280 nan 0.000 0.494 184 T N 0.675 115.326 114.554 0.161 0.000 2.993 184 T HA 0.457 4.807 4.350 0.000 0.000 0.312 184 T C -1.216 173.567 174.700 0.138 0.000 1.115 184 T CA -0.846 61.328 62.100 0.124 0.000 1.027 184 T CB 0.546 69.468 68.868 0.090 0.000 1.116 184 T HN 0.743 nan 8.240 nan 0.000 0.464 185 S N 4.207 119.999 115.700 0.154 0.000 2.565 185 S HA 0.590 5.060 4.470 0.000 0.000 0.274 185 S C 0.760 175.533 174.600 0.287 0.000 1.309 185 S CA -0.743 57.560 58.200 0.172 0.000 1.043 185 S CB 0.985 64.267 63.200 0.138 0.000 0.939 185 S HN 0.684 nan 8.310 nan 0.000 0.504 186 L N 1.544 122.938 121.223 0.284 0.000 2.758 186 L HA 0.390 4.730 4.340 0.000 0.000 0.234 186 L C -0.740 176.350 176.870 0.366 0.000 1.049 186 L CA -0.029 54.987 54.840 0.294 0.000 0.908 186 L CB 0.574 42.748 42.059 0.191 0.000 1.362 186 L HN 0.525 nan 8.230 nan 0.000 0.499 187 V N 0.317 120.368 119.914 0.227 0.000 2.851 187 V HA 0.412 4.532 4.120 0.000 0.000 0.307 187 V C -0.723 175.385 176.094 0.023 0.000 1.129 187 V CA -0.728 61.651 62.300 0.130 0.000 0.932 187 V CB 2.645 34.307 31.823 -0.269 0.000 1.024 187 V HN -0.233 nan 8.190 nan 0.000 0.426 188 V N 4.246 124.108 119.914 -0.086 0.000 2.459 188 V HA 0.585 4.706 4.120 0.000 0.000 0.295 188 V C -0.425 175.658 176.094 -0.020 0.000 1.029 188 V CA -0.547 61.652 62.300 -0.170 0.000 0.874 188 V CB 1.959 33.535 31.823 -0.410 0.000 0.985 188 V HN 0.636 nan 8.190 nan 0.000 0.438 189 V N 7.052 126.991 119.914 0.042 0.000 2.357 189 V HA 0.348 4.469 4.120 0.000 0.000 0.281 189 V C -2.550 173.573 176.094 0.049 0.000 1.015 189 V CA -1.828 60.534 62.300 0.103 0.000 0.827 189 V CB 1.700 33.683 31.823 0.266 0.000 1.018 189 V HN 0.714 nan 8.190 nan 0.000 0.432 190 P HA 0.313 nan 4.420 nan 0.000 0.271 190 P C -0.784 176.418 177.300 -0.163 0.000 1.216 190 P CA 0.055 63.025 63.100 -0.216 0.000 0.776 190 P CB 1.084 32.547 31.700 -0.397 0.000 0.881 191 V N 2.557 122.343 119.914 -0.213 0.000 2.760 191 V HA 0.873 4.993 4.120 0.000 0.000 0.309 191 V C 0.531 176.567 176.094 -0.096 0.000 1.077 191 V CA 0.053 62.319 62.300 -0.057 0.000 0.910 191 V CB 1.658 33.497 31.823 0.027 0.000 1.008 191 V HN 0.892 nan 8.190 nan 0.000 0.424 192 G N 3.208 112.031 108.800 0.038 0.000 2.552 192 G HA2 0.355 4.315 3.960 0.000 0.000 0.137 192 G HA3 0.355 4.315 3.960 0.000 0.000 0.137 192 G C -1.641 173.218 174.900 -0.068 0.000 1.135 192 G CA -0.528 44.599 45.100 0.045 0.000 1.047 192 G HN 0.663 nan 8.290 nan 0.000 0.501 193 H N 0.556 119.812 119.070 0.310 0.000 2.600 193 H HA 0.536 5.093 4.556 0.000 0.000 0.357 193 H C -0.020 175.385 175.328 0.127 0.000 1.106 193 H CA -0.668 55.496 56.048 0.193 0.000 1.193 193 H CB 1.361 31.171 29.762 0.081 0.000 1.594 193 H HN 0.775 nan 8.280 nan 0.000 0.526 194 H N 0.945 120.036 119.070 0.035 0.000 2.871 194 H HA 0.146 4.702 4.556 0.000 0.000 0.355 194 H C -0.005 175.306 175.328 -0.029 0.000 1.092 194 H CA -0.144 55.832 56.048 -0.121 0.000 1.420 194 H CB 0.674 30.396 29.762 -0.067 0.000 1.400 194 H HN 0.609 nan 8.280 nan 0.000 0.604 195 S N 1.401 117.013 115.700 -0.146 0.000 2.669 195 S HA 0.151 4.621 4.470 0.000 0.000 0.270 195 S C 1.552 176.023 174.600 -0.216 0.000 1.225 195 S CA -0.266 57.822 58.200 -0.186 0.000 0.991 195 S CB 1.007 64.150 63.200 -0.095 0.000 0.987 195 S HN 0.761 nan 8.310 nan 0.000 0.552 196 V N -1.691 118.105 119.914 -0.195 0.000 3.241 196 V HA 0.134 4.254 4.120 0.000 0.000 0.269 196 V C 1.086 177.012 176.094 -0.279 0.000 1.151 196 V CA 1.328 63.531 62.300 -0.162 0.000 1.158 196 V CB -1.333 30.429 31.823 -0.102 0.000 0.764 196 V HN 0.867 nan 8.190 nan 0.000 0.508 197 E N 0.730 120.718 120.200 -0.353 0.000 2.496 197 E HA 0.153 4.503 4.350 0.000 0.000 0.202 197 E C -0.349 175.797 176.600 -0.757 0.000 1.021 197 E CA -0.077 55.899 56.400 -0.707 0.000 1.015 197 E CB 0.316 29.816 29.700 -0.334 0.000 1.102 197 E HN 0.610 nan 8.360 nan 0.000 0.452 198 D N -0.242 119.877 120.400 -0.470 0.000 2.456 198 D HA 0.070 4.711 4.640 0.000 0.000 0.219 198 D C 0.187 176.336 176.300 -0.251 0.000 1.126 198 D CA -0.338 53.517 54.000 -0.243 0.000 0.890 198 D CB 0.164 40.954 40.800 -0.017 0.000 1.025 198 D HN -0.087 nan 8.370 nan 0.000 0.511 199 F N 2.039 121.996 119.950 0.011 0.000 2.416 199 F HA 0.033 4.560 4.527 0.001 0.000 0.296 199 F C 2.192 177.938 175.800 -0.089 0.000 1.099 199 F CA 0.083 58.065 58.000 -0.030 0.000 1.427 199 F CB -0.547 38.443 39.000 -0.017 0.000 1.079 199 F HN 0.346 nan 8.300 nan 0.000 0.536 200 N N 1.106 119.849 118.700 0.071 0.000 2.334 200 N HA -0.183 4.557 4.740 0.000 0.000 0.187 200 N C 1.762 177.045 175.510 -0.377 0.000 1.016 200 N CA 1.104 54.129 53.050 -0.043 0.000 0.879 200 N CB -0.220 38.316 38.487 0.082 0.000 0.965 200 N HN 0.218 nan 8.380 nan 0.000 0.438 201 A N -0.919 121.604 122.820 -0.494 0.000 2.121 201 A HA 0.131 4.451 4.320 0.000 0.000 0.218 201 A C 2.012 179.348 177.584 -0.414 0.000 1.154 201 A CA 1.303 52.833 52.037 -0.845 0.000 0.679 201 A CB -0.627 18.036 19.000 -0.561 0.000 0.795 201 A HN 0.376 nan 8.150 nan 0.000 0.458 202 G N -1.153 107.538 108.800 -0.181 0.000 3.020 202 G HA2 0.384 4.344 3.960 0.000 0.000 0.217 202 G HA3 0.384 4.344 3.960 0.000 0.000 0.217 202 G C 0.464 175.316 174.900 -0.079 0.000 1.144 202 G CA -0.281 44.775 45.100 -0.074 0.000 0.760 202 G HN 0.355 nan 8.290 nan 0.000 0.548 203 L N 1.797 122.955 121.223 -0.109 0.000 2.399 203 L HA 0.368 4.708 4.340 0.000 0.000 0.266 203 L C -1.708 175.107 176.870 -0.092 0.000 1.114 203 L CA -1.778 53.015 54.840 -0.079 0.000 0.804 203 L CB 1.153 43.179 42.059 -0.055 0.000 1.146 203 L HN -0.005 nan 8.230 nan 0.000 0.451 204 P HA 0.241 nan 4.420 nan 0.000 0.281 204 P C -1.184 176.098 177.300 -0.029 0.000 1.249 204 P CA -0.729 62.344 63.100 -0.046 0.000 0.810 204 P CB 0.893 32.575 31.700 -0.030 0.000 1.008 205 K N 0.561 120.950 120.400 -0.018 0.000 2.355 205 K HA 0.314 4.635 4.320 0.000 0.000 0.270 205 K C 0.329 176.932 176.600 0.004 0.000 1.003 205 K CA 0.094 56.383 56.287 0.004 0.000 0.957 205 K CB 0.302 32.811 32.500 0.015 0.000 0.939 205 K HN 0.392 nan 8.250 nan 0.000 0.482 206 S N 2.389 118.096 115.700 0.012 0.000 2.647 206 S HA 0.422 4.893 4.470 0.000 0.000 0.300 206 S C -1.113 173.496 174.600 0.014 0.000 1.129 206 S CA -0.969 57.237 58.200 0.010 0.000 1.029 206 S CB 0.639 63.844 63.200 0.008 0.000 1.007 206 S HN 0.452 nan 8.310 nan 0.000 0.484 207 R N 2.995 123.502 120.500 0.012 0.000 2.795 207 R HA 0.505 4.845 4.340 0.000 0.000 0.275 207 R C -0.569 175.738 176.300 0.010 0.000 0.981 207 R CA -0.897 55.211 56.100 0.013 0.000 0.917 207 R CB 0.948 31.256 30.300 0.014 0.000 1.202 207 R HN 0.673 nan 8.270 nan 0.000 0.469 208 L N 3.143 124.373 121.223 0.011 0.000 2.506 208 L HA 0.148 4.488 4.340 0.000 0.000 0.281 208 L C -1.484 175.391 176.870 0.008 0.000 1.228 208 L CA -1.291 53.554 54.840 0.009 0.000 0.850 208 L CB -0.154 41.911 42.059 0.009 0.000 1.110 208 L HN 0.259 nan 8.230 nan 0.000 0.496 209 P HA 0.119 nan 4.420 nan 0.000 0.275 209 P C 0.840 178.144 177.300 0.007 0.000 1.227 209 P CA -0.454 62.650 63.100 0.006 0.000 0.781 209 P CB 0.970 32.673 31.700 0.005 0.000 0.906 210 L N 0.913 122.141 121.223 0.007 0.000 2.137 210 L HA -0.240 4.100 4.340 0.000 0.000 0.213 210 L C 2.470 179.345 176.870 0.008 0.000 1.085 210 L CA 1.702 56.547 54.840 0.008 0.000 0.760 210 L CB -0.715 41.349 42.059 0.008 0.000 0.893 210 L HN 0.575 nan 8.230 nan 0.000 0.434 211 E N -0.195 120.009 120.200 0.007 0.000 2.233 211 E HA -0.249 4.102 4.350 0.000 0.000 0.199 211 E C 1.665 178.269 176.600 0.007 0.000 1.004 211 E CA 1.925 58.328 56.400 0.006 0.000 0.819 211 E CB 0.115 29.818 29.700 0.005 0.000 0.738 211 E HN 0.534 nan 8.360 nan 0.000 0.478 212 T N -1.294 113.264 114.554 0.007 0.000 3.033 212 T HA -0.038 4.312 4.350 0.000 0.000 0.248 212 T C 1.781 176.486 174.700 0.008 0.000 1.040 212 T CA 1.216 63.320 62.100 0.007 0.000 1.133 212 T CB 0.175 69.047 68.868 0.007 0.000 0.895 212 T HN 0.296 nan 8.240 nan 0.000 0.465 213 T N -0.625 113.934 114.554 0.009 0.000 3.054 213 T HA 0.447 4.797 4.350 0.000 0.000 0.255 213 T C 0.031 174.737 174.700 0.011 0.000 1.035 213 T CA -0.405 61.701 62.100 0.010 0.000 0.941 213 T CB -0.046 68.829 68.868 0.011 0.000 1.026 213 T HN 0.152 nan 8.240 nan 0.000 0.533 214 L N 1.769 122.998 121.223 0.010 0.000 2.376 214 L HA 0.689 5.029 4.340 0.000 0.000 0.275 214 L C -1.234 175.643 176.870 0.011 0.000 0.987 214 L CA -0.197 54.650 54.840 0.011 0.000 0.828 214 L CB 2.249 44.315 42.059 0.011 0.000 1.249 214 L HN -0.018 nan 8.230 nan 0.000 0.409 215 T N 3.720 118.281 114.554 0.012 0.000 2.779 215 T HA 0.428 4.778 4.350 0.000 0.000 0.280 215 T C -0.683 174.025 174.700 0.012 0.000 0.987 215 T CA -0.320 61.786 62.100 0.011 0.000 0.966 215 T CB 1.160 70.035 68.868 0.011 0.000 0.933 215 T HN 0.599 nan 8.240 nan 0.000 0.442 216 E N 2.357 122.564 120.200 0.011 0.000 2.145 216 E HA 0.596 4.947 4.350 0.000 0.000 0.270 216 E C -0.480 176.126 176.600 0.011 0.000 0.906 216 E CA -0.646 55.761 56.400 0.011 0.000 0.761 216 E CB 0.968 30.674 29.700 0.010 0.000 1.116 216 E HN 0.532 nan 8.360 nan 0.000 0.408 217 V N 0.000 119.921 119.914 0.012 0.000 2.409 217 V HA 0.000 4.120 4.120 0.000 0.000 0.244 217 V CA 0.000 62.307 62.300 0.011 0.000 1.235 217 V CB 0.000 31.830 31.823 0.012 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556