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 3mjp_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KGIFAKIAGH AEEYGAEALD RMFTTYPQTK TYFPHFDVSH DATA SEQUENCE GSAQIKGHGK KVAAALVEAA NHIDDIAGTL SKLSDLHAQK LRVDPVNFKL DATA SEQUENCE LGQCFLVVVA IHHPAALTPE VHASLDKFLC AVGTVLTAKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.119 176.094 0.041 0.000 1.182 1 V CA 0.000 62.314 62.300 0.023 0.000 1.235 1 V CB 0.000 31.834 31.823 0.018 0.000 1.184 2 L N 1.903 123.155 121.223 0.047 0.000 2.505 2 L HA 0.809 5.153 4.340 0.007 0.000 0.266 2 L C -0.321 176.574 176.870 0.042 0.000 0.954 2 L CA 0.093 54.969 54.840 0.060 0.000 0.852 2 L CB 2.122 44.237 42.059 0.094 0.000 1.282 2 L HN 1.069 nan 8.230 nan 0.000 0.403 3 S N 1.383 117.104 115.700 0.035 0.000 2.739 3 S HA 0.694 5.168 4.470 0.007 0.000 0.306 3 S C 1.187 175.799 174.600 0.020 0.000 1.115 3 S CA 0.002 58.217 58.200 0.024 0.000 0.985 3 S CB 1.843 65.055 63.200 0.020 0.000 1.133 3 S HN 0.712 nan 8.310 nan 0.000 0.541 4 A N 1.032 123.860 122.820 0.014 0.000 1.954 4 A HA -0.133 4.191 4.320 0.007 0.000 0.222 4 A C 2.308 179.897 177.584 0.009 0.000 1.199 4 A CA 2.841 54.884 52.037 0.010 0.000 0.657 4 A CB -1.815 17.190 19.000 0.008 0.000 0.823 4 A HN 1.447 nan 8.150 nan 0.000 0.463 5 A N -0.645 122.182 122.820 0.012 0.000 1.874 5 A HA -0.027 4.297 4.320 0.007 0.000 0.214 5 A C 1.704 179.297 177.584 0.015 0.000 1.189 5 A CA 1.518 53.562 52.037 0.011 0.000 0.615 5 A CB -0.568 18.439 19.000 0.011 0.000 0.830 5 A HN 0.468 nan 8.150 nan 0.000 0.443 6 D N 0.729 121.143 120.400 0.024 0.000 2.157 6 D HA -0.203 4.441 4.640 0.007 0.000 0.191 6 D C 1.337 177.649 176.300 0.020 0.000 1.004 6 D CA 1.599 55.620 54.000 0.035 0.000 0.854 6 D CB -0.500 40.331 40.800 0.053 0.000 0.936 6 D HN 0.473 nan 8.370 nan 0.000 0.446 7 K N -0.364 120.043 120.400 0.012 0.000 2.640 7 K HA -0.035 4.288 4.320 0.007 0.000 0.193 7 K C 0.770 177.361 176.600 -0.016 0.000 1.036 7 K CA 0.719 57.002 56.287 -0.008 0.000 0.962 7 K CB 0.066 32.564 32.500 -0.002 0.000 0.791 7 K HN 0.131 nan 8.250 nan 0.000 0.491 8 T N -1.105 113.445 114.554 -0.007 0.000 3.028 8 T HA 0.079 4.433 4.350 0.007 0.000 0.262 8 T C 1.001 175.697 174.700 -0.006 0.000 0.916 8 T CA -0.378 61.717 62.100 -0.009 0.000 0.873 8 T CB 0.233 69.097 68.868 -0.006 0.000 1.232 8 T HN 0.106 nan 8.240 nan 0.000 0.529 9 N N 1.587 120.288 118.700 0.001 0.000 2.148 9 N HA -0.014 4.730 4.740 0.007 0.000 0.186 9 N C 1.991 177.502 175.510 0.001 0.000 1.031 9 N CA 1.052 54.103 53.050 0.003 0.000 0.848 9 N CB -0.409 38.090 38.487 0.019 0.000 1.005 9 N HN 0.136 nan 8.380 nan 0.000 0.427 10 V N 2.625 122.545 119.914 0.011 0.000 2.233 10 V HA -0.220 3.904 4.120 0.007 0.000 0.247 10 V C 2.347 178.486 176.094 0.075 0.000 1.050 10 V CA 1.518 63.834 62.300 0.027 0.000 1.010 10 V CB -0.476 31.308 31.823 -0.066 0.000 0.637 10 V HN 0.276 nan 8.190 nan 0.000 0.444 11 K N 0.362 120.760 120.400 -0.003 0.000 2.113 11 K HA -0.186 4.138 4.320 0.007 0.000 0.208 11 K C 2.216 178.832 176.600 0.027 0.000 1.047 11 K CA 1.547 57.834 56.287 0.000 0.000 0.928 11 K CB -0.980 31.499 32.500 -0.035 0.000 0.716 11 K HN 0.588 nan 8.250 nan 0.000 0.446 12 G N 2.096 110.898 108.800 0.003 0.000 2.721 12 G HA2 -0.318 3.645 3.960 0.007 0.000 0.218 12 G HA3 -0.318 3.645 3.960 0.007 0.000 0.218 12 G C 1.518 176.391 174.900 -0.045 0.000 1.265 12 G CA 1.223 46.310 45.100 -0.022 0.000 0.796 12 G HN 0.299 nan 8.290 nan 0.000 0.620 13 I N -0.501 120.020 120.570 -0.082 0.000 2.394 13 I HA 0.017 4.191 4.170 0.007 0.000 0.251 13 I C 2.372 178.354 176.117 -0.224 0.000 1.136 13 I CA 1.012 62.185 61.300 -0.211 0.000 1.425 13 I CB -0.112 37.705 38.000 -0.304 0.000 1.079 13 I HN 0.169 nan 8.210 nan 0.000 0.425 14 F N 0.285 120.193 119.950 -0.071 0.000 2.367 14 F HA 0.014 4.553 4.527 0.020 0.000 0.298 14 F C 2.454 178.247 175.800 -0.013 0.000 1.094 14 F CA 0.965 58.952 58.000 -0.021 0.000 1.409 14 F CB -0.884 38.090 39.000 -0.043 0.000 1.064 14 F HN 0.071 nan 8.300 nan 0.000 0.528 15 A N -0.049 122.842 122.820 0.119 0.000 1.902 15 A HA -0.253 4.071 4.320 0.007 0.000 0.217 15 A C 2.113 179.712 177.584 0.025 0.000 1.181 15 A CA 1.967 54.038 52.037 0.057 0.000 0.623 15 A CB -0.590 18.420 19.000 0.016 0.000 0.818 15 A HN 0.279 nan 8.150 nan 0.000 0.443 16 K N -0.661 119.699 120.400 -0.066 0.000 2.296 16 K HA 0.141 4.465 4.320 0.007 0.000 0.200 16 K C 1.151 177.663 176.600 -0.146 0.000 1.048 16 K CA 0.483 56.646 56.287 -0.207 0.000 0.966 16 K CB -0.299 31.951 32.500 -0.417 0.000 0.754 16 K HN 0.530 nan 8.250 nan 0.000 0.466 17 I N -0.442 120.133 120.570 0.007 0.000 5.431 17 I HA -0.026 4.148 4.170 0.007 0.000 0.200 17 I C 1.662 177.997 176.117 0.363 0.000 0.934 17 I CA 0.855 62.345 61.300 0.317 0.000 1.515 17 I CB -0.341 37.791 38.000 0.220 0.000 1.349 17 I HN 0.210 nan 8.210 nan 0.000 0.438 18 A N 0.019 123.026 122.820 0.311 0.000 2.621 18 A HA -0.307 4.017 4.320 0.007 0.000 0.235 18 A C 1.842 179.494 177.584 0.113 0.000 0.477 18 A CA 1.965 54.119 52.037 0.196 0.000 1.115 18 A CB -2.613 16.467 19.000 0.135 0.000 1.400 18 A HN 0.813 nan 8.150 nan 0.000 0.691 19 G N -3.384 105.478 108.800 0.103 0.000 2.939 19 G HA2 0.385 4.349 3.960 0.007 0.000 0.216 19 G HA3 0.385 4.349 3.960 0.007 0.000 0.216 19 G C 0.656 175.302 174.900 -0.423 0.000 1.125 19 G CA 0.816 45.816 45.100 -0.168 0.000 0.766 19 G HN 0.842 nan 8.290 nan 0.000 0.541 20 H N -0.103 118.870 119.070 -0.163 0.000 2.567 20 H HA 0.421 4.981 4.556 0.006 0.000 0.267 20 H C 2.129 177.142 175.328 -0.525 0.000 1.148 20 H CA 0.044 55.811 56.048 -0.469 0.000 1.031 20 H CB 0.658 29.892 29.762 -0.881 0.000 1.691 20 H HN 0.262 nan 8.280 nan 0.000 0.588 21 A N 2.735 125.520 122.820 -0.058 0.000 1.997 21 A HA -0.381 3.943 4.320 0.007 0.000 0.237 21 A C 2.434 180.040 177.584 0.035 0.000 1.807 21 A CA 2.647 54.727 52.037 0.072 0.000 0.863 21 A CB -0.747 18.304 19.000 0.086 0.000 0.821 21 A HN 0.645 nan 8.150 nan 0.000 0.500 22 E N 0.333 120.537 120.200 0.007 0.000 2.233 22 E HA -0.330 4.024 4.350 0.007 0.000 0.210 22 E C 1.606 178.217 176.600 0.019 0.000 1.046 22 E CA 2.120 58.534 56.400 0.022 0.000 0.844 22 E CB -0.756 28.950 29.700 0.009 0.000 0.741 22 E HN 0.846 nan 8.360 nan 0.000 0.465 23 E N 0.109 120.261 120.200 -0.081 0.000 2.021 23 E HA -0.077 4.277 4.350 0.007 0.000 0.189 23 E C 2.272 178.897 176.600 0.041 0.000 0.980 23 E CA 1.158 57.518 56.400 -0.065 0.000 0.803 23 E CB -0.391 29.188 29.700 -0.202 0.000 0.766 23 E HN 0.429 nan 8.360 nan 0.000 0.449 24 Y N 0.692 121.034 120.300 0.070 0.000 2.207 24 Y HA -0.205 4.347 4.550 0.004 0.000 0.287 24 Y C 2.585 178.600 175.900 0.192 0.000 1.156 24 Y CA 0.449 58.583 58.100 0.056 0.000 1.182 24 Y CB -0.429 38.021 38.460 -0.016 0.000 0.979 24 Y HN 0.154 nan 8.280 nan 0.000 0.521 25 G N -0.138 108.904 108.800 0.402 0.000 2.414 25 G HA2 -0.228 3.736 3.960 0.007 0.000 0.215 25 G HA3 -0.228 3.736 3.960 0.007 0.000 0.215 25 G C 1.877 176.912 174.900 0.226 0.000 1.188 25 G CA 0.949 46.253 45.100 0.340 0.000 0.783 25 G HN 0.454 nan 8.290 nan 0.000 0.537 26 A N 0.796 123.728 122.820 0.186 0.000 1.883 26 A HA -0.065 4.259 4.320 0.007 0.000 0.217 26 A C 2.182 179.865 177.584 0.165 0.000 1.186 26 A CA 1.973 54.117 52.037 0.179 0.000 0.624 26 A CB -0.476 18.620 19.000 0.159 0.000 0.822 26 A HN 0.416 nan 8.150 nan 0.000 0.444 27 E N -0.470 119.823 120.200 0.155 0.000 2.110 27 E HA -0.138 4.216 4.350 0.007 0.000 0.193 27 E C 2.320 178.987 176.600 0.112 0.000 0.988 27 E CA 0.943 57.417 56.400 0.123 0.000 0.804 27 E CB -0.276 29.521 29.700 0.162 0.000 0.745 27 E HN 0.615 nan 8.360 nan 0.000 0.458 28 A N 0.847 123.766 122.820 0.165 0.000 1.933 28 A HA -0.157 4.167 4.320 0.007 0.000 0.218 28 A C 2.089 179.699 177.584 0.043 0.000 1.175 28 A CA 1.004 53.135 52.037 0.157 0.000 0.628 28 A CB -0.302 18.936 19.000 0.398 0.000 0.814 28 A HN 0.100 nan 8.150 nan 0.000 0.444 29 L N -0.189 121.041 121.223 0.011 0.000 2.109 29 L HA -0.095 4.249 4.340 0.007 0.000 0.207 29 L C 2.104 178.851 176.870 -0.205 0.000 1.086 29 L CA 1.711 56.426 54.840 -0.209 0.000 0.760 29 L CB -0.588 41.446 42.059 -0.041 0.000 0.910 29 L HN 0.394 nan 8.230 nan 0.000 0.437 30 D N -0.153 120.310 120.400 0.104 0.000 2.078 30 D HA -0.194 4.450 4.640 0.007 0.000 0.193 30 D C 2.039 178.417 176.300 0.131 0.000 0.990 30 D CA 1.207 55.343 54.000 0.227 0.000 0.827 30 D CB 0.115 40.968 40.800 0.087 0.000 0.975 30 D HN 0.341 nan 8.370 nan 0.000 0.451 31 R N 0.295 120.822 120.500 0.046 0.000 2.276 31 R HA -0.112 4.232 4.340 0.007 0.000 0.243 31 R C 1.873 178.194 176.300 0.035 0.000 1.161 31 R CA 0.597 56.723 56.100 0.044 0.000 1.007 31 R CB -0.343 29.978 30.300 0.035 0.000 0.867 31 R HN 0.235 nan 8.270 nan 0.000 0.472 32 M N 0.070 119.575 119.600 -0.159 0.000 2.581 32 M HA 0.105 4.589 4.480 0.007 0.000 0.224 32 M C -0.067 176.019 176.300 -0.355 0.000 1.171 32 M CA 0.623 55.716 55.300 -0.344 0.000 0.993 32 M CB -0.015 32.152 32.600 -0.722 0.000 1.685 32 M HN 0.123 nan 8.290 nan 0.000 0.479 33 F N -1.742 118.271 119.950 0.105 0.000 1.975 33 F HA 0.123 4.653 4.527 0.006 0.000 0.259 33 F C 1.978 177.818 175.800 0.068 0.000 1.011 33 F CA 0.531 58.576 58.000 0.075 0.000 1.196 33 F CB -0.440 38.576 39.000 0.027 0.000 1.427 33 F HN -0.089 nan 8.300 nan 0.000 0.669 34 T N -0.566 114.136 114.554 0.247 0.000 3.160 34 T HA 0.012 4.366 4.350 0.007 0.000 0.257 34 T C 1.530 176.259 174.700 0.048 0.000 1.147 34 T CA 1.496 63.672 62.100 0.127 0.000 1.064 34 T CB -0.551 68.376 68.868 0.098 0.000 0.949 34 T HN 0.448 nan 8.240 nan 0.000 0.526 35 T N -1.896 112.679 114.554 0.036 0.000 3.058 35 T HA 0.151 4.505 4.350 0.007 0.000 0.247 35 T C 0.442 174.942 174.700 -0.334 0.000 0.987 35 T CA -0.287 61.718 62.100 -0.159 0.000 1.062 35 T CB -0.172 68.592 68.868 -0.173 0.000 1.048 35 T HN 0.369 nan 8.240 nan 0.000 0.468 36 Y N 2.200 122.532 120.300 0.054 0.000 2.635 36 Y HA 0.449 5.004 4.550 0.008 0.000 0.373 36 Y C -2.192 173.776 175.900 0.112 0.000 1.000 36 Y CA -2.753 55.387 58.100 0.066 0.000 1.219 36 Y CB 1.058 39.544 38.460 0.043 0.000 1.294 36 Y HN 0.193 nan 8.280 nan 0.000 0.612 37 P HA -0.236 nan 4.420 nan 0.000 0.222 37 P C 1.190 178.604 177.300 0.190 0.000 1.142 37 P CA 1.351 64.570 63.100 0.198 0.000 0.788 37 P CB 0.254 32.023 31.700 0.115 0.000 0.767 38 Q N -0.499 119.410 119.800 0.181 0.000 2.415 38 Q HA 0.012 4.355 4.340 0.007 0.000 0.206 38 Q C 0.953 177.075 176.000 0.204 0.000 0.946 38 Q CA 1.209 57.101 55.803 0.149 0.000 0.951 38 Q CB -1.080 27.735 28.738 0.128 0.000 1.026 38 Q HN 0.284 nan 8.270 nan 0.000 0.510 39 T N -1.986 112.740 114.554 0.287 0.000 3.035 39 T HA 0.089 4.443 4.350 0.007 0.000 0.259 39 T C 1.678 176.690 174.700 0.519 0.000 1.078 39 T CA 0.242 62.577 62.100 0.391 0.000 1.132 39 T CB 0.072 69.112 68.868 0.286 0.000 0.900 39 T HN 0.176 nan 8.240 nan 0.000 0.480 40 K N 1.485 122.142 120.400 0.429 0.000 2.089 40 K HA -0.181 4.143 4.320 0.007 0.000 0.210 40 K C 2.594 179.344 176.600 0.251 0.000 1.048 40 K CA 2.092 58.603 56.287 0.373 0.000 0.926 40 K CB -0.879 31.725 32.500 0.173 0.000 0.714 40 K HN 0.691 nan 8.250 nan 0.000 0.448 41 T N -1.443 113.138 114.554 0.045 0.000 2.969 41 T HA -0.183 4.171 4.350 0.007 0.000 0.271 41 T C 1.492 176.004 174.700 -0.314 0.000 1.127 41 T CA 1.160 63.159 62.100 -0.168 0.000 1.102 41 T CB -0.445 68.266 68.868 -0.261 0.000 0.855 41 T HN 0.246 nan 8.240 nan 0.000 0.536 42 Y N -0.148 120.117 120.300 -0.059 0.000 2.523 42 Y HA 0.403 4.958 4.550 0.009 0.000 0.279 42 Y C 0.682 176.126 175.900 -0.761 0.000 1.139 42 Y CA -0.701 57.195 58.100 -0.341 0.000 1.296 42 Y CB -0.001 38.237 38.460 -0.369 0.000 1.045 42 Y HN 0.265 nan 8.280 nan 0.000 0.538 43 F N 0.861 120.729 119.950 -0.137 0.000 2.739 43 F HA 0.345 4.874 4.527 0.003 0.000 0.345 43 F C -1.803 173.848 175.800 -0.248 0.000 1.373 43 F CA -1.993 55.816 58.000 -0.319 0.000 1.160 43 F CB 0.589 39.497 39.000 -0.152 0.000 1.137 43 F HN -0.094 nan 8.300 nan 0.000 0.524 44 P HA -0.126 nan 4.420 nan 0.000 0.227 44 P C 0.669 177.980 177.300 0.019 0.000 1.161 44 P CA 1.178 64.245 63.100 -0.056 0.000 0.788 44 P CB -0.145 31.523 31.700 -0.054 0.000 0.822 45 H N -2.085 117.049 119.070 0.107 0.000 2.813 45 H HA 0.426 4.985 4.556 0.006 0.000 0.312 45 H C -1.017 174.489 175.328 0.297 0.000 1.228 45 H CA -0.570 55.558 56.048 0.134 0.000 1.154 45 H CB -0.893 28.918 29.762 0.082 0.000 1.418 45 H HN 0.006 nan 8.280 nan 0.000 0.525 46 F N 1.198 121.188 119.950 0.067 0.000 2.690 46 F HA 0.123 4.655 4.527 0.008 0.000 0.311 46 F C -1.487 174.290 175.800 -0.039 0.000 1.111 46 F CA -1.229 56.808 58.000 0.062 0.000 1.003 46 F CB 1.810 40.891 39.000 0.135 0.000 1.283 46 F HN 0.101 nan 8.300 nan 0.000 0.442 47 D N 3.400 123.575 120.400 -0.375 0.000 2.352 47 D HA 0.234 4.878 4.640 0.007 0.000 0.245 47 D C 0.206 176.367 176.300 -0.231 0.000 1.224 47 D CA 0.501 54.341 54.000 -0.265 0.000 0.879 47 D CB 1.383 42.012 40.800 -0.286 0.000 1.057 47 D HN 0.333 nan 8.370 nan 0.000 0.491 48 V N 3.112 122.897 119.914 -0.214 0.000 3.647 48 V HA 0.025 4.149 4.120 0.007 0.000 0.279 48 V C 0.597 176.561 176.094 -0.218 0.000 1.314 48 V CA 0.596 62.664 62.300 -0.386 0.000 1.125 48 V CB -0.277 31.220 31.823 -0.542 0.000 0.907 48 V HN 0.639 nan 8.190 nan 0.000 0.434 49 S N -0.007 115.636 115.700 -0.095 0.000 2.565 49 S HA 0.135 4.609 4.470 0.007 0.000 0.276 49 S C 0.248 174.904 174.600 0.093 0.000 1.326 49 S CA -0.315 57.887 58.200 0.002 0.000 1.045 49 S CB 0.449 63.641 63.200 -0.013 0.000 0.918 49 S HN 0.542 nan 8.310 nan 0.000 0.505 50 H N 2.308 121.390 119.070 0.020 0.000 3.260 50 H HA 0.098 4.658 4.556 0.006 0.000 0.221 50 H C 1.385 176.734 175.328 0.035 0.000 0.786 50 H CA 1.072 57.147 56.048 0.046 0.000 1.373 50 H CB -1.307 28.481 29.762 0.042 0.000 1.505 50 H HN 1.401 nan 8.280 nan 0.000 0.494 51 G N 4.031 113.069 108.800 0.397 0.000 2.303 51 G HA2 -0.207 3.757 3.960 0.007 0.000 0.260 51 G HA3 -0.207 3.757 3.960 0.007 0.000 0.260 51 G C 0.261 175.215 174.900 0.090 0.000 1.106 51 G CA 0.420 45.682 45.100 0.270 0.000 0.900 51 G HN 1.082 nan 8.290 nan 0.000 0.495 52 S N -0.975 114.757 115.700 0.053 0.000 2.672 52 S HA 0.797 5.271 4.470 0.007 0.000 0.276 52 S C 1.720 176.317 174.600 -0.005 0.000 1.207 52 S CA 0.379 58.571 58.200 -0.013 0.000 1.002 52 S CB 1.957 65.112 63.200 -0.075 0.000 0.998 52 S HN 1.780 nan 8.310 nan 0.000 0.542 53 A N 0.468 123.271 122.820 -0.027 0.000 2.234 53 A HA -0.054 4.270 4.320 0.007 0.000 0.216 53 A C 2.128 179.710 177.584 -0.003 0.000 1.167 53 A CA 1.063 53.097 52.037 -0.004 0.000 0.698 53 A CB -0.709 18.281 19.000 -0.016 0.000 0.779 53 A HN 0.847 nan 8.150 nan 0.000 0.475 54 Q N -0.864 118.879 119.800 -0.096 0.000 2.134 54 Q HA 0.089 4.433 4.340 0.007 0.000 0.195 54 Q C 1.890 178.016 176.000 0.211 0.000 0.958 54 Q CA 1.046 56.716 55.803 -0.220 0.000 0.840 54 Q CB -0.110 28.041 28.738 -0.977 0.000 0.918 54 Q HN 0.755 nan 8.270 nan 0.000 0.467 55 I N 0.748 121.449 120.570 0.219 0.000 2.676 55 I HA -0.195 3.979 4.170 0.007 0.000 0.259 55 I C 2.119 178.413 176.117 0.295 0.000 1.194 55 I CA 0.745 62.285 61.300 0.399 0.000 1.473 55 I CB -0.057 38.136 38.000 0.322 0.000 1.096 55 I HN 0.081 nan 8.210 nan 0.000 0.443 56 K N 1.177 121.698 120.400 0.202 0.000 1.973 56 K HA -0.116 4.208 4.320 0.007 0.000 0.212 56 K C 2.155 178.864 176.600 0.183 0.000 1.047 56 K CA 1.656 58.038 56.287 0.158 0.000 0.937 56 K CB -0.728 31.835 32.500 0.106 0.000 0.721 56 K HN 0.397 nan 8.250 nan 0.000 0.440 57 G N 0.526 109.450 108.800 0.207 0.000 2.806 57 G HA2 -0.375 3.589 3.960 0.007 0.000 0.214 57 G HA3 -0.375 3.589 3.960 0.007 0.000 0.214 57 G C 1.206 176.269 174.900 0.273 0.000 1.331 57 G CA 1.694 46.930 45.100 0.228 0.000 0.807 57 G HN 0.504 nan 8.290 nan 0.000 0.644 58 H N 0.999 120.252 119.070 0.306 0.000 2.505 58 H HA -0.121 4.441 4.556 0.010 0.000 0.295 58 H C 2.476 177.906 175.328 0.170 0.000 1.121 58 H CA 2.102 58.292 56.048 0.238 0.000 1.217 58 H CB -0.494 29.410 29.762 0.237 0.000 1.357 58 H HN 0.328 nan 8.280 nan 0.000 0.533 59 G N -0.194 108.717 108.800 0.184 0.000 2.394 59 G HA2 -0.256 3.708 3.960 0.007 0.000 0.214 59 G HA3 -0.256 3.708 3.960 0.007 0.000 0.214 59 G C 1.636 176.575 174.900 0.065 0.000 1.176 59 G CA 0.536 45.706 45.100 0.117 0.000 0.786 59 G HN 0.428 nan 8.290 nan 0.000 0.533 60 K N 0.594 121.038 120.400 0.073 0.000 2.211 60 K HA -0.096 4.228 4.320 0.007 0.000 0.204 60 K C 2.376 178.996 176.600 0.034 0.000 1.047 60 K CA 1.251 57.573 56.287 0.059 0.000 0.935 60 K CB -0.038 32.496 32.500 0.056 0.000 0.728 60 K HN 0.292 nan 8.250 nan 0.000 0.452 61 K N -0.235 120.163 120.400 -0.004 0.000 2.021 61 K HA -0.039 4.285 4.320 0.007 0.000 0.205 61 K C 1.926 178.495 176.600 -0.051 0.000 1.047 61 K CA 1.158 57.429 56.287 -0.027 0.000 0.943 61 K CB -0.228 32.242 32.500 -0.051 0.000 0.725 61 K HN -0.122 nan 8.250 nan 0.000 0.439 62 V N 1.884 121.727 119.914 -0.117 0.000 2.370 62 V HA -0.334 3.789 4.120 0.007 0.000 0.252 62 V C 2.337 178.384 176.094 -0.078 0.000 1.068 62 V CA 2.253 64.481 62.300 -0.120 0.000 1.061 62 V CB -0.826 30.912 31.823 -0.142 0.000 0.656 62 V HN 0.454 nan 8.190 nan 0.000 0.455 63 A N -0.674 122.159 122.820 0.021 0.000 1.878 63 A HA 0.183 4.507 4.320 0.007 0.000 0.213 63 A C 2.408 180.060 177.584 0.113 0.000 1.192 63 A CA 1.415 53.532 52.037 0.134 0.000 0.619 63 A CB -0.709 18.436 19.000 0.243 0.000 0.837 63 A HN 0.525 nan 8.150 nan 0.000 0.446 64 A N 0.360 123.219 122.820 0.064 0.000 1.865 64 A HA 0.077 4.401 4.320 0.007 0.000 0.217 64 A C 2.536 180.124 177.584 0.006 0.000 1.191 64 A CA 2.517 54.577 52.037 0.038 0.000 0.623 64 A CB -1.252 17.764 19.000 0.027 0.000 0.826 64 A HN 1.091 nan 8.150 nan 0.000 0.444 65 A N -0.731 122.086 122.820 -0.006 0.000 1.859 65 A HA -0.125 4.199 4.320 0.007 0.000 0.217 65 A C 2.112 179.674 177.584 -0.036 0.000 1.198 65 A CA 1.936 53.961 52.037 -0.020 0.000 0.629 65 A CB -0.837 18.149 19.000 -0.024 0.000 0.830 65 A HN 0.557 nan 8.150 nan 0.000 0.446 66 L N -0.270 120.930 121.223 -0.038 0.000 2.043 66 L HA -0.179 4.165 4.340 0.007 0.000 0.212 66 L C 2.544 179.305 176.870 -0.181 0.000 1.075 66 L CA 1.820 56.651 54.840 -0.016 0.000 0.752 66 L CB -0.620 41.458 42.059 0.032 0.000 0.891 66 L HN 0.224 nan 8.230 nan 0.000 0.432 67 V N -0.859 118.941 119.914 -0.189 0.000 2.229 67 V HA -0.251 3.873 4.120 0.007 0.000 0.243 67 V C 2.369 178.306 176.094 -0.261 0.000 1.042 67 V CA 1.661 63.772 62.300 -0.315 0.000 1.000 67 V CB -0.634 31.160 31.823 -0.048 0.000 0.637 67 V HN 0.419 nan 8.190 nan 0.000 0.446 68 E N -0.072 120.045 120.200 -0.138 0.000 2.370 68 E HA -0.298 4.056 4.350 0.007 0.000 0.205 68 E C 1.992 178.512 176.600 -0.134 0.000 1.037 68 E CA 1.550 57.876 56.400 -0.122 0.000 0.845 68 E CB -0.181 29.499 29.700 -0.033 0.000 0.753 68 E HN 0.619 nan 8.360 nan 0.000 0.507 69 A N -0.031 122.720 122.820 -0.115 0.000 2.063 69 A HA 0.310 4.634 4.320 0.007 0.000 0.211 69 A C 2.137 179.699 177.584 -0.037 0.000 1.177 69 A CA 0.770 52.816 52.037 0.015 0.000 0.759 69 A CB 0.256 19.341 19.000 0.142 0.000 0.857 69 A HN 0.213 nan 8.150 nan 0.000 0.468 70 A N -0.042 122.561 122.820 -0.362 0.000 2.081 70 A HA 0.020 4.344 4.320 0.007 0.000 0.214 70 A C 1.716 179.093 177.584 -0.344 0.000 1.158 70 A CA 0.974 52.692 52.037 -0.531 0.000 0.724 70 A CB -0.567 17.875 19.000 -0.931 0.000 0.826 70 A HN 0.607 nan 8.150 nan 0.000 0.463 71 N N -0.695 117.777 118.700 -0.381 0.000 2.166 71 N HA -0.123 4.621 4.740 0.007 0.000 0.186 71 N C -0.293 174.899 175.510 -0.530 0.000 1.019 71 N CA 0.974 53.743 53.050 -0.469 0.000 0.856 71 N CB -0.089 38.020 38.487 -0.630 0.000 0.993 71 N HN 0.699 nan 8.380 nan 0.000 0.426 72 H N -0.528 118.505 119.070 -0.061 0.000 2.348 72 H HA 0.209 4.760 4.556 -0.008 0.000 0.232 72 H C 0.273 175.588 175.328 -0.021 0.000 1.419 72 H CA -0.378 55.648 56.048 -0.036 0.000 1.416 72 H CB 0.741 30.488 29.762 -0.024 0.000 1.510 72 H HN 0.033 nan 8.280 nan 0.000 0.507 73 I N 0.645 121.224 120.570 0.015 0.000 2.657 73 I HA -0.228 3.946 4.170 0.007 0.000 0.261 73 I C 1.390 177.549 176.117 0.070 0.000 1.212 73 I CA 1.354 62.675 61.300 0.035 0.000 1.453 73 I CB 0.117 38.093 38.000 -0.039 0.000 1.092 73 I HN 0.612 nan 8.210 nan 0.000 0.452 74 D N 0.222 120.662 120.400 0.065 0.000 2.348 74 D HA -0.077 4.567 4.640 0.007 0.000 0.216 74 D C 0.415 176.739 176.300 0.040 0.000 0.970 74 D CA 0.965 54.993 54.000 0.047 0.000 0.889 74 D CB 0.104 40.927 40.800 0.039 0.000 0.912 74 D HN 0.352 nan 8.370 nan 0.000 0.524 75 D N -0.149 120.282 120.400 0.052 0.000 2.634 75 D HA 0.047 4.690 4.640 0.007 0.000 0.236 75 D C 0.696 177.018 176.300 0.035 0.000 1.323 75 D CA -0.246 53.772 54.000 0.029 0.000 0.884 75 D CB 0.274 41.079 40.800 0.008 0.000 1.496 75 D HN -0.145 nan 8.370 nan 0.000 0.525 76 I N 1.218 121.806 120.570 0.030 0.000 2.761 76 I HA 0.050 4.224 4.170 0.007 0.000 0.261 76 I C 2.330 178.424 176.117 -0.038 0.000 1.198 76 I CA 0.719 62.026 61.300 0.012 0.000 1.482 76 I CB -0.004 37.997 38.000 0.002 0.000 1.100 76 I HN 0.333 nan 8.210 nan 0.000 0.445 77 A N 0.238 123.032 122.820 -0.043 0.000 2.337 77 A HA 0.549 4.873 4.320 0.007 0.000 0.227 77 A C 1.910 179.464 177.584 -0.049 0.000 1.259 77 A CA 0.701 52.701 52.037 -0.063 0.000 0.870 77 A CB -0.710 18.249 19.000 -0.069 0.000 0.927 77 A HN 0.420 nan 8.150 nan 0.000 0.497 78 G N -2.234 106.546 108.800 -0.032 0.000 2.797 78 G HA2 0.128 4.092 3.960 0.007 0.000 0.209 78 G HA3 0.128 4.092 3.960 0.007 0.000 0.209 78 G C 1.085 175.972 174.900 -0.020 0.000 1.080 78 G CA 0.951 46.034 45.100 -0.029 0.000 0.897 78 G HN 0.299 nan 8.290 nan 0.000 0.641 79 T N 1.356 115.906 114.554 -0.006 0.000 3.014 79 T HA 0.141 4.495 4.350 0.007 0.000 0.263 79 T C 1.858 176.561 174.700 0.005 0.000 1.078 79 T CA 0.439 62.549 62.100 0.016 0.000 1.135 79 T CB 0.078 68.987 68.868 0.069 0.000 0.895 79 T HN 0.089 nan 8.240 nan 0.000 0.480 80 L N 1.868 123.081 121.223 -0.017 0.000 2.700 80 L HA 0.237 4.581 4.340 0.007 0.000 0.234 80 L C 1.937 178.784 176.870 -0.039 0.000 1.156 80 L CA -0.072 54.748 54.840 -0.034 0.000 0.946 80 L CB -0.040 41.978 42.059 -0.068 0.000 1.216 80 L HN 0.229 nan 8.230 nan 0.000 0.493 81 S N -0.994 114.685 115.700 -0.034 0.000 2.803 81 S HA -0.076 4.398 4.470 0.007 0.000 0.226 81 S C 1.492 176.078 174.600 -0.023 0.000 0.962 81 S CA 0.443 58.621 58.200 -0.037 0.000 0.968 81 S CB -0.085 63.093 63.200 -0.036 0.000 0.786 81 S HN 0.455 nan 8.310 nan 0.000 0.527 82 K N 0.115 120.509 120.400 -0.010 0.000 2.387 82 K HA 0.366 4.690 4.320 0.007 0.000 0.197 82 K C 1.573 178.185 176.600 0.021 0.000 1.127 82 K CA 0.134 56.422 56.287 0.002 0.000 0.950 82 K CB 0.048 32.553 32.500 0.008 0.000 1.017 82 K HN 0.388 nan 8.250 nan 0.000 0.519 83 L N 0.652 121.895 121.223 0.032 0.000 2.307 83 L HA 0.019 4.363 4.340 0.007 0.000 0.211 83 L C 2.057 179.011 176.870 0.140 0.000 1.099 83 L CA 0.373 55.275 54.840 0.102 0.000 0.816 83 L CB 0.067 42.182 42.059 0.093 0.000 0.952 83 L HN 0.078 nan 8.230 nan 0.000 0.455 84 S N -0.161 115.548 115.700 0.015 0.000 2.359 84 S HA -0.274 4.200 4.470 0.007 0.000 0.222 84 S C 1.646 176.236 174.600 -0.017 0.000 1.038 84 S CA 1.667 59.841 58.200 -0.042 0.000 1.051 84 S CB -0.413 62.723 63.200 -0.107 0.000 0.944 84 S HN 0.460 nan 8.310 nan 0.000 0.433 85 D N 0.928 121.316 120.400 -0.020 0.000 2.154 85 D HA -0.162 4.482 4.640 0.007 0.000 0.190 85 D C 1.884 178.191 176.300 0.012 0.000 1.003 85 D CA 1.274 55.264 54.000 -0.017 0.000 0.849 85 D CB -0.187 40.605 40.800 -0.012 0.000 0.942 85 D HN 0.195 nan 8.370 nan 0.000 0.446 86 L N 0.829 122.076 121.223 0.040 0.000 1.899 86 L HA -0.177 4.167 4.340 0.007 0.000 0.220 86 L C 2.294 179.187 176.870 0.039 0.000 1.091 86 L CA 2.100 56.952 54.840 0.020 0.000 0.781 86 L CB -1.449 40.608 42.059 -0.002 0.000 0.886 86 L HN 0.117 nan 8.230 nan 0.000 0.430 87 H N -0.129 118.953 119.070 0.020 0.000 2.273 87 H HA -0.255 4.301 4.556 0.001 0.000 0.284 87 H C 1.876 177.241 175.328 0.061 0.000 1.113 87 H CA 2.600 58.679 56.048 0.052 0.000 1.169 87 H CB -0.849 28.988 29.762 0.124 0.000 1.349 87 H HN 0.576 nan 8.280 nan 0.000 0.484 88 A N -0.580 122.319 122.820 0.132 0.000 2.239 88 A HA -0.064 4.260 4.320 0.007 0.000 0.209 88 A C 1.980 179.603 177.584 0.065 0.000 1.171 88 A CA 1.432 53.475 52.037 0.010 0.000 0.768 88 A CB -0.050 18.733 19.000 -0.361 0.000 0.790 88 A HN 0.557 nan 8.150 nan 0.000 0.478 89 Q N -2.666 117.175 119.800 0.069 0.000 2.215 89 Q HA 0.191 4.535 4.340 0.007 0.000 0.257 89 Q C 1.299 177.336 176.000 0.063 0.000 0.792 89 Q CA 0.436 56.277 55.803 0.063 0.000 0.958 89 Q CB 0.486 29.237 28.738 0.022 0.000 1.158 89 Q HN 0.286 nan 8.270 nan 0.000 0.490 90 K N -1.000 119.431 120.400 0.051 0.000 2.412 90 K HA 0.267 4.591 4.320 0.007 0.000 0.201 90 K C 1.260 177.885 176.600 0.042 0.000 1.275 90 K CA 0.307 56.614 56.287 0.034 0.000 0.910 90 K CB 0.495 32.999 32.500 0.007 0.000 1.346 90 K HN 0.023 nan 8.250 nan 0.000 0.490 91 L N 1.205 122.448 121.223 0.033 0.000 2.240 91 L HA 0.168 4.512 4.340 0.007 0.000 0.211 91 L C -0.386 176.565 176.870 0.135 0.000 1.106 91 L CA 0.569 55.441 54.840 0.054 0.000 0.793 91 L CB -1.060 40.972 42.059 -0.045 0.000 0.927 91 L HN 0.274 nan 8.230 nan 0.000 0.446 92 R N 0.912 121.498 120.500 0.144 0.000 2.032 92 R HA -0.111 4.233 4.340 0.007 0.000 0.322 92 R C -0.721 175.719 176.300 0.234 0.000 1.173 92 R CA 0.033 56.262 56.100 0.215 0.000 1.133 92 R CB -1.487 28.927 30.300 0.190 0.000 3.148 92 R HN 0.097 nan 8.270 nan 0.000 0.502 93 V N 1.022 121.080 119.914 0.240 0.000 2.483 93 V HA 0.228 4.352 4.120 0.007 0.000 0.295 93 V C 0.674 176.909 176.094 0.235 0.000 1.035 93 V CA -0.879 61.475 62.300 0.090 0.000 0.896 93 V CB 1.918 33.708 31.823 -0.055 0.000 0.986 93 V HN 0.507 nan 8.190 nan 0.000 0.447 94 D N 5.029 125.516 120.400 0.146 0.000 2.343 94 D HA 0.196 4.840 4.640 0.007 0.000 0.255 94 D C -1.592 174.842 176.300 0.224 0.000 1.187 94 D CA -1.658 52.431 54.000 0.149 0.000 0.875 94 D CB 2.181 43.066 40.800 0.141 0.000 1.136 94 D HN 0.230 nan 8.370 nan 0.000 0.469 95 P HA -0.200 nan 4.420 nan 0.000 0.217 95 P C 1.686 179.131 177.300 0.241 0.000 1.151 95 P CA 0.648 63.975 63.100 0.378 0.000 0.849 95 P CB 0.213 31.997 31.700 0.139 0.000 0.787 96 V N -0.254 119.731 119.914 0.119 0.000 2.409 96 V HA -0.321 3.803 4.120 0.007 0.000 0.261 96 V C 1.872 177.977 176.094 0.018 0.000 1.099 96 V CA 2.357 64.695 62.300 0.063 0.000 1.100 96 V CB -1.167 30.690 31.823 0.057 0.000 0.677 96 V HN 0.235 nan 8.190 nan 0.000 0.460 97 N N -1.126 117.573 118.700 -0.002 0.000 2.402 97 N HA 0.077 4.821 4.740 0.007 0.000 0.174 97 N C 1.490 176.841 175.510 -0.265 0.000 1.027 97 N CA 0.739 53.684 53.050 -0.176 0.000 0.891 97 N CB -0.329 37.998 38.487 -0.267 0.000 1.016 97 N HN 0.506 nan 8.380 nan 0.000 0.439 98 F N 2.025 121.904 119.950 -0.118 0.000 2.202 98 F HA -0.131 4.398 4.527 0.003 0.000 0.301 98 F C 1.804 177.530 175.800 -0.123 0.000 1.082 98 F CA 1.015 58.940 58.000 -0.125 0.000 1.313 98 F CB -0.271 38.657 39.000 -0.121 0.000 1.024 98 F HN 0.079 nan 8.300 nan 0.000 0.495 99 K N -0.547 119.880 120.400 0.046 0.000 2.486 99 K HA 0.020 4.344 4.320 0.007 0.000 0.194 99 K C 1.113 177.623 176.600 -0.150 0.000 1.033 99 K CA 0.586 56.859 56.287 -0.023 0.000 1.004 99 K CB -0.080 32.419 32.500 -0.003 0.000 0.798 99 K HN 0.208 nan 8.250 nan 0.000 0.495 100 L N 0.335 121.392 121.223 -0.276 0.000 2.425 100 L HA 0.171 4.515 4.340 0.007 0.000 0.215 100 L C 1.849 178.505 176.870 -0.357 0.000 1.065 100 L CA 0.803 55.290 54.840 -0.588 0.000 0.842 100 L CB -0.512 41.050 42.059 -0.829 0.000 1.033 100 L HN 0.149 nan 8.230 nan 0.000 0.474 101 L N -0.685 120.404 121.223 -0.224 0.000 1.982 101 L HA 0.082 4.426 4.340 0.007 0.000 0.206 101 L C 2.355 179.226 176.870 0.003 0.000 1.078 101 L CA 1.649 56.413 54.840 -0.126 0.000 0.749 101 L CB -1.020 40.946 42.059 -0.156 0.000 0.894 101 L HN 0.295 nan 8.230 nan 0.000 0.436 102 G N -0.532 108.279 108.800 0.019 0.000 2.859 102 G HA2 -0.495 3.469 3.960 0.007 0.000 0.236 102 G HA3 -0.495 3.469 3.960 0.007 0.000 0.236 102 G C 1.417 176.386 174.900 0.115 0.000 1.207 102 G CA 1.360 46.517 45.100 0.094 0.000 0.769 102 G HN 0.539 nan 8.290 nan 0.000 0.674 103 Q N 0.011 119.837 119.800 0.043 0.000 2.030 103 Q HA -0.173 4.171 4.340 0.007 0.000 0.204 103 Q C 2.758 178.788 176.000 0.051 0.000 0.986 103 Q CA 2.192 58.020 55.803 0.042 0.000 0.843 103 Q CB -1.037 27.726 28.738 0.043 0.000 0.904 103 Q HN 0.509 nan 8.270 nan 0.000 0.420 104 C N 0.358 119.695 119.300 0.061 0.000 2.403 104 C HA -0.183 4.281 4.460 0.007 0.000 0.279 104 C C 2.565 177.609 174.990 0.089 0.000 1.269 104 C CA 1.015 60.080 59.018 0.080 0.000 1.774 104 C CB -1.610 26.166 27.740 0.061 0.000 1.993 104 C HN 0.614 nan 8.230 nan 0.000 0.496 105 F N 0.688 120.616 119.950 -0.035 0.000 2.163 105 F HA 0.015 4.549 4.527 0.012 0.000 0.297 105 F C 1.955 177.716 175.800 -0.064 0.000 1.094 105 F CA 1.330 59.314 58.000 -0.027 0.000 1.290 105 F CB -0.492 38.510 39.000 0.002 0.000 1.017 105 F HN 0.076 nan 8.300 nan 0.000 0.483 106 L N -0.449 120.731 121.223 -0.072 0.000 1.971 106 L HA -0.273 4.071 4.340 0.007 0.000 0.215 106 L C 2.443 179.173 176.870 -0.233 0.000 1.072 106 L CA 1.500 56.205 54.840 -0.225 0.000 0.758 106 L CB -1.208 40.730 42.059 -0.201 0.000 0.889 106 L HN -0.072 nan 8.230 nan 0.000 0.433 107 V N -0.583 119.254 119.914 -0.129 0.000 2.527 107 V HA -0.291 3.833 4.120 0.007 0.000 0.255 107 V C 2.287 178.300 176.094 -0.134 0.000 1.081 107 V CA 1.546 63.786 62.300 -0.101 0.000 1.092 107 V CB -0.284 31.520 31.823 -0.032 0.000 0.673 107 V HN 0.255 nan 8.190 nan 0.000 0.470 108 V N -0.495 119.312 119.914 -0.178 0.000 2.255 108 V HA -0.197 3.927 4.120 0.007 0.000 0.243 108 V C 2.354 178.292 176.094 -0.260 0.000 1.038 108 V CA 1.940 64.133 62.300 -0.179 0.000 1.008 108 V CB -0.538 31.158 31.823 -0.211 0.000 0.645 108 V HN 0.420 nan 8.190 nan 0.000 0.449 109 V N 0.963 120.612 119.914 -0.441 0.000 2.282 109 V HA -0.332 3.792 4.120 0.007 0.000 0.249 109 V C 2.789 178.726 176.094 -0.261 0.000 1.057 109 V CA 2.185 64.215 62.300 -0.451 0.000 1.032 109 V CB -1.689 29.831 31.823 -0.505 0.000 0.645 109 V HN 0.540 nan 8.190 nan 0.000 0.447 110 A N 0.554 123.242 122.820 -0.221 0.000 1.884 110 A HA -0.251 4.073 4.320 0.007 0.000 0.219 110 A C 2.194 179.678 177.584 -0.166 0.000 1.197 110 A CA 2.544 54.487 52.037 -0.156 0.000 0.637 110 A CB -0.700 18.223 19.000 -0.129 0.000 0.827 110 A HN 0.569 nan 8.150 nan 0.000 0.450 111 I N -1.808 118.641 120.570 -0.201 0.000 2.226 111 I HA -0.268 3.906 4.170 0.007 0.000 0.245 111 I C 2.343 178.238 176.117 -0.370 0.000 1.100 111 I CA 1.915 63.057 61.300 -0.264 0.000 1.374 111 I CB -0.619 37.206 38.000 -0.293 0.000 1.057 111 I HN 0.437 nan 8.210 nan 0.000 0.413 112 H N -1.093 117.778 119.070 -0.331 0.000 2.497 112 H HA 0.150 4.711 4.556 0.008 0.000 0.282 112 H C -0.057 174.712 175.328 -0.932 0.000 1.003 112 H CA 0.654 56.367 56.048 -0.557 0.000 1.307 112 H CB 0.437 29.836 29.762 -0.604 0.000 1.437 112 H HN 0.238 nan 8.280 nan 0.000 0.544 113 H N -1.362 117.639 119.070 -0.114 0.000 2.750 113 H HA 0.129 4.689 4.556 0.006 0.000 0.261 113 H C -2.256 173.001 175.328 -0.119 0.000 1.387 113 H CA -1.454 54.524 56.048 -0.117 0.000 1.557 113 H CB 1.353 31.025 29.762 -0.150 0.000 1.756 113 H HN 0.214 nan 8.280 nan 0.000 0.580 114 P HA -0.025 nan 4.420 nan 0.000 0.223 114 P C 1.340 178.635 177.300 -0.008 0.000 1.151 114 P CA 1.029 64.112 63.100 -0.028 0.000 0.787 114 P CB 0.517 32.193 31.700 -0.041 0.000 0.788 115 A N -1.055 121.770 122.820 0.009 0.000 2.303 115 A HA 0.452 4.776 4.320 0.007 0.000 0.217 115 A C 1.971 179.554 177.584 -0.003 0.000 1.205 115 A CA 0.767 52.807 52.037 0.005 0.000 0.875 115 A CB -0.659 18.345 19.000 0.008 0.000 0.910 115 A HN 0.137 nan 8.150 nan 0.000 0.501 116 A N -0.849 121.968 122.820 -0.005 0.000 1.984 116 A HA 0.288 4.612 4.320 0.007 0.000 0.214 116 A C 1.202 178.756 177.584 -0.051 0.000 1.173 116 A CA 0.553 52.562 52.037 -0.047 0.000 0.673 116 A CB -0.234 18.700 19.000 -0.111 0.000 0.830 116 A HN 0.453 nan 8.150 nan 0.000 0.453 117 L N 2.623 123.822 121.223 -0.041 0.000 2.955 117 L HA 0.164 4.508 4.340 0.007 0.000 0.238 117 L C 0.830 177.708 176.870 0.013 0.000 1.359 117 L CA 0.255 55.073 54.840 -0.038 0.000 1.214 117 L CB -1.235 40.778 42.059 -0.076 0.000 1.600 117 L HN 0.379 nan 8.230 nan 0.000 0.442 118 T N -2.370 112.190 114.554 0.010 0.000 2.940 118 T HA 0.110 4.464 4.350 0.007 0.000 0.309 118 T C -1.435 173.290 174.700 0.042 0.000 1.056 118 T CA -1.158 60.954 62.100 0.020 0.000 1.137 118 T CB 0.497 69.368 68.868 0.006 0.000 0.976 118 T HN 0.146 nan 8.240 nan 0.000 0.547 119 P HA -0.114 nan 4.420 nan 0.000 0.221 119 P C 1.286 178.594 177.300 0.013 0.000 1.141 119 P CA 0.946 64.058 63.100 0.019 0.000 0.794 119 P CB 0.120 31.805 31.700 -0.025 0.000 0.764 120 E N -0.646 119.565 120.200 0.018 0.000 2.112 120 E HA -0.090 4.264 4.350 0.007 0.000 0.190 120 E C 1.585 178.208 176.600 0.039 0.000 0.979 120 E CA 0.873 57.283 56.400 0.016 0.000 0.814 120 E CB -0.010 29.695 29.700 0.008 0.000 0.762 120 E HN 0.037 nan 8.360 nan 0.000 0.460 121 V N 0.796 120.737 119.914 0.046 0.000 2.649 121 V HA -0.168 3.956 4.120 0.007 0.000 0.248 121 V C 2.363 178.510 176.094 0.088 0.000 1.054 121 V CA 1.494 63.820 62.300 0.043 0.000 1.073 121 V CB -0.638 31.189 31.823 0.007 0.000 0.699 121 V HN 0.403 nan 8.190 nan 0.000 0.463 122 H N 1.875 120.937 119.070 -0.013 0.000 2.319 122 H HA -0.207 4.353 4.556 0.007 0.000 0.297 122 H C 2.218 177.558 175.328 0.021 0.000 1.097 122 H CA 2.230 58.275 56.048 -0.004 0.000 1.285 122 H CB -0.380 29.377 29.762 -0.008 0.000 1.368 122 H HN 0.345 nan 8.280 nan 0.000 0.495 123 A N 0.324 123.268 122.820 0.207 0.000 1.859 123 A HA -0.211 4.113 4.320 0.007 0.000 0.217 123 A C 2.817 180.493 177.584 0.152 0.000 1.198 123 A CA 2.731 54.843 52.037 0.124 0.000 0.629 123 A CB -1.046 17.972 19.000 0.030 0.000 0.830 123 A HN 0.611 nan 8.150 nan 0.000 0.446 124 S N 0.004 115.778 115.700 0.124 0.000 2.400 124 S HA -0.102 4.372 4.470 0.007 0.000 0.232 124 S C 1.809 176.521 174.600 0.188 0.000 1.025 124 S CA 1.384 59.659 58.200 0.126 0.000 0.993 124 S CB -0.511 62.743 63.200 0.090 0.000 0.808 124 S HN 0.447 nan 8.310 nan 0.000 0.478 125 L N 1.774 123.113 121.223 0.194 0.000 1.973 125 L HA -0.144 4.200 4.340 0.007 0.000 0.208 125 L C 2.741 179.775 176.870 0.273 0.000 1.073 125 L CA 1.781 56.778 54.840 0.262 0.000 0.746 125 L CB -0.634 41.515 42.059 0.149 0.000 0.891 125 L HN 0.317 nan 8.230 nan 0.000 0.433 126 D N 0.223 120.745 120.400 0.205 0.000 2.170 126 D HA -0.296 4.348 4.640 0.007 0.000 0.193 126 D C 2.009 178.395 176.300 0.144 0.000 1.004 126 D CA 1.736 55.838 54.000 0.171 0.000 0.860 126 D CB 0.100 41.020 40.800 0.200 0.000 0.931 126 D HN 0.206 nan 8.370 nan 0.000 0.448 127 K N -0.634 119.859 120.400 0.155 0.000 1.981 127 K HA -0.243 4.081 4.320 0.007 0.000 0.228 127 K C 2.234 178.925 176.600 0.151 0.000 1.050 127 K CA 1.882 58.249 56.287 0.133 0.000 1.001 127 K CB -0.684 31.899 32.500 0.137 0.000 0.738 127 K HN 0.109 nan 8.250 nan 0.000 0.447 128 F N 1.465 121.457 119.950 0.070 0.000 2.082 128 F HA -0.294 4.231 4.527 -0.003 0.000 0.298 128 F C 1.795 177.630 175.800 0.058 0.000 1.091 128 F CA 1.558 59.601 58.000 0.072 0.000 1.230 128 F CB -0.400 38.683 39.000 0.138 0.000 0.983 128 F HN 0.106 nan 8.300 nan 0.000 0.485 129 L N -0.699 120.537 121.223 0.021 0.000 2.376 129 L HA -0.152 4.192 4.340 0.007 0.000 0.219 129 L C 2.665 179.467 176.870 -0.114 0.000 1.133 129 L CA 1.002 55.784 54.840 -0.097 0.000 0.816 129 L CB -1.890 40.214 42.059 0.075 0.000 0.933 129 L HN 0.465 nan 8.230 nan 0.000 0.449 130 C N -0.655 118.603 119.300 -0.070 0.000 2.491 130 C HA -0.160 4.304 4.460 0.007 0.000 0.283 130 C C 2.993 177.882 174.990 -0.168 0.000 1.238 130 C CA 0.987 59.953 59.018 -0.087 0.000 1.735 130 C CB -0.942 26.776 27.740 -0.036 0.000 2.080 130 C HN 0.604 nan 8.230 nan 0.000 0.463 131 A N -0.372 122.349 122.820 -0.165 0.000 1.917 131 A HA -0.140 4.184 4.320 0.007 0.000 0.219 131 A C 2.278 179.696 177.584 -0.277 0.000 1.182 131 A CA 2.441 54.368 52.037 -0.183 0.000 0.633 131 A CB -0.994 17.940 19.000 -0.110 0.000 0.819 131 A HN 0.489 nan 8.150 nan 0.000 0.448 132 V N -0.157 119.505 119.914 -0.419 0.000 2.220 132 V HA -0.236 3.888 4.120 0.007 0.000 0.246 132 V C 2.884 178.741 176.094 -0.396 0.000 1.049 132 V CA 2.230 64.267 62.300 -0.438 0.000 1.003 132 V CB -1.604 29.864 31.823 -0.592 0.000 0.634 132 V HN 0.636 nan 8.190 nan 0.000 0.444 133 G N -0.790 107.775 108.800 -0.391 0.000 2.624 133 G HA2 -0.364 3.600 3.960 0.007 0.000 0.221 133 G HA3 -0.364 3.600 3.960 0.007 0.000 0.221 133 G C 1.616 176.113 174.900 -0.673 0.000 1.169 133 G CA 2.018 46.731 45.100 -0.644 0.000 0.771 133 G HN 0.477 nan 8.290 nan 0.000 0.598 134 T N 0.586 114.907 114.554 -0.388 0.000 2.529 134 T HA -0.172 4.182 4.350 0.007 0.000 0.261 134 T C 2.439 176.963 174.700 -0.294 0.000 1.110 134 T CA 2.033 63.963 62.100 -0.284 0.000 1.192 134 T CB -0.729 68.031 68.868 -0.178 0.000 0.864 134 T HN 0.058 nan 8.240 nan 0.000 0.407 135 V N 1.279 121.043 119.914 -0.250 0.000 2.265 135 V HA -0.276 3.848 4.120 0.007 0.000 0.260 135 V C 2.463 178.400 176.094 -0.261 0.000 1.084 135 V CA 2.144 64.310 62.300 -0.223 0.000 1.086 135 V CB -0.823 30.878 31.823 -0.203 0.000 0.704 135 V HN 0.364 nan 8.190 nan 0.000 0.457 136 L N 0.379 121.395 121.223 -0.346 0.000 2.376 136 L HA -0.048 4.296 4.340 0.007 0.000 0.219 136 L C 2.046 178.685 176.870 -0.384 0.000 1.133 136 L CA 2.059 56.687 54.840 -0.354 0.000 0.816 136 L CB -0.658 41.144 42.059 -0.428 0.000 0.933 136 L HN 0.688 nan 8.230 nan 0.000 0.449 137 T N -4.879 109.386 114.554 -0.482 0.000 3.214 137 T HA 0.336 4.690 4.350 0.007 0.000 0.264 137 T C 1.485 175.844 174.700 -0.568 0.000 1.012 137 T CA 0.274 62.085 62.100 -0.482 0.000 0.901 137 T CB 0.262 69.064 68.868 -0.111 0.000 1.070 137 T HN 0.117 nan 8.240 nan 0.000 0.561 138 A N 1.865 124.433 122.820 -0.419 0.000 2.121 138 A HA 0.076 4.400 4.320 0.007 0.000 0.218 138 A C 2.080 179.489 177.584 -0.293 0.000 1.154 138 A CA 0.519 52.386 52.037 -0.283 0.000 0.679 138 A CB -0.278 18.604 19.000 -0.198 0.000 0.795 138 A HN 0.290 nan 8.150 nan 0.000 0.458 139 K N -0.512 119.611 120.400 -0.463 0.000 2.551 139 K HA 0.026 4.350 4.320 0.007 0.000 0.192 139 K C 0.314 176.804 176.600 -0.183 0.000 1.027 139 K CA 0.588 56.690 56.287 -0.309 0.000 1.059 139 K CB -0.391 31.951 32.500 -0.262 0.000 0.831 139 K HN 0.764 nan 8.250 nan 0.000 0.508 140 Y N -0.168 120.116 120.300 -0.026 0.000 2.594 140 Y HA 0.207 4.764 4.550 0.012 0.000 0.283 140 Y C 0.643 176.526 175.900 -0.029 0.000 1.140 140 Y CA -0.614 57.473 58.100 -0.022 0.000 1.261 140 Y CB 0.142 38.588 38.460 -0.022 0.000 1.358 140 Y HN -0.102 nan 8.280 nan 0.000 0.513 141 R N 0.000 120.538 120.500 0.064 0.000 2.786 141 R HA 0.000 4.344 4.340 0.007 0.000 0.208 141 R CA 0.000 56.107 56.100 0.012 0.000 0.921 141 R CB 0.000 30.314 30.300 0.024 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535