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 3i1n_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 K N 0.116 120.551 120.400 0.058 0.000 2.508 2 K HA -0.068 4.252 4.320 0.000 0.000 0.262 2 K C -0.336 176.333 176.600 0.116 0.000 1.016 2 K CA 1.051 57.380 56.287 0.070 0.000 1.122 2 K CB -0.926 31.607 32.500 0.055 0.000 0.778 2 K HN 0.653 nan 8.250 nan 0.000 0.469 3 T N 1.308 115.948 114.554 0.144 0.000 2.919 3 T HA 0.234 4.584 4.350 0.000 0.000 0.302 3 T C 0.474 175.398 174.700 0.373 0.000 1.031 3 T CA -0.909 61.352 62.100 0.267 0.000 1.127 3 T CB 0.300 69.320 68.868 0.252 0.000 0.952 3 T HN 0.435 nan 8.240 nan 0.000 0.540 4 F N 2.140 122.253 119.950 0.271 0.000 2.646 4 F HA 0.276 4.803 4.527 0.000 0.000 0.363 4 F C 0.179 176.005 175.800 0.043 0.000 1.143 4 F CA 0.395 58.424 58.000 0.047 0.000 1.356 4 F CB 0.201 39.088 39.000 -0.188 0.000 1.055 4 F HN 0.659 nan 8.300 nan 0.000 0.606 5 T N 6.101 120.010 114.554 -1.075 0.000 2.890 5 T HA 0.585 4.935 4.350 0.000 0.000 0.295 5 T C -0.502 173.458 174.700 -1.232 0.000 0.993 5 T CA -0.131 61.421 62.100 -0.913 0.000 0.979 5 T CB 0.905 69.637 68.868 -0.227 0.000 0.967 5 T HN 0.924 nan 8.240 nan 0.000 0.441 6 A N 4.508 126.645 122.820 -1.138 0.000 2.567 6 A HA 0.341 4.661 4.320 0.000 0.000 0.240 6 A C 0.364 177.762 177.584 -0.310 0.000 1.053 6 A CA 0.248 51.997 52.037 -0.481 0.000 0.755 6 A CB -0.079 18.828 19.000 -0.156 0.000 0.978 6 A HN 0.768 nan 8.150 nan 0.000 0.507 7 K N 3.390 123.687 120.400 -0.172 0.000 2.221 7 K HA 0.460 4.780 4.320 0.000 0.000 0.258 7 K C -2.652 173.920 176.600 -0.047 0.000 0.944 7 K CA -2.030 54.197 56.287 -0.100 0.000 0.823 7 K CB 1.583 34.044 32.500 -0.065 0.000 1.113 7 K HN 0.190 nan 8.250 nan 0.000 0.431 8 P HA -0.240 nan 4.420 nan 0.000 0.218 8 P C 0.516 177.822 177.300 0.010 0.000 1.152 8 P CA 1.403 64.496 63.100 -0.011 0.000 0.857 8 P CB 0.237 31.938 31.700 0.001 0.000 0.787 9 E N -1.357 118.850 120.200 0.011 0.000 2.368 9 E HA 0.027 4.377 4.350 0.000 0.000 0.188 9 E C 0.698 177.312 176.600 0.024 0.000 1.061 9 E CA 0.504 56.916 56.400 0.021 0.000 0.933 9 E CB -0.984 28.727 29.700 0.019 0.000 1.091 9 E HN 0.298 nan 8.360 nan 0.000 0.458 10 T N -5.194 109.375 114.554 0.025 0.000 3.123 10 T HA 0.144 4.494 4.350 0.000 0.000 0.259 10 T C 0.521 175.245 174.700 0.040 0.000 0.871 10 T CA 0.008 62.127 62.100 0.032 0.000 0.857 10 T CB -0.309 68.579 68.868 0.034 0.000 1.267 10 T HN -0.112 nan 8.240 nan 0.000 0.556 11 V N 2.968 122.904 119.914 0.037 0.000 2.843 11 V HA 0.064 4.184 4.120 0.000 0.000 0.305 11 V C 1.709 177.839 176.094 0.061 0.000 1.120 11 V CA 0.522 62.849 62.300 0.045 0.000 1.254 11 V CB 0.485 32.328 31.823 0.034 0.000 0.901 11 V HN 0.394 nan 8.190 nan 0.000 0.503 12 K N 2.968 123.407 120.400 0.064 0.000 2.128 12 K HA 0.038 4.358 4.320 0.000 0.000 0.202 12 K C 1.230 177.900 176.600 0.117 0.000 1.050 12 K CA 0.398 56.731 56.287 0.075 0.000 0.966 12 K CB 0.142 32.676 32.500 0.056 0.000 0.759 12 K HN 0.780 nan 8.250 nan 0.000 0.454 13 R N -0.084 120.491 120.500 0.126 0.000 4.048 13 R HA -0.190 4.150 4.340 0.000 0.000 0.247 13 R C -0.726 175.698 176.300 0.206 0.000 0.258 13 R CA 1.860 58.071 56.100 0.185 0.000 0.890 13 R CB -1.971 28.522 30.300 0.322 0.000 0.995 13 R HN 0.487 nan 8.270 nan 0.000 0.561 14 D N -2.128 118.413 120.400 0.235 0.000 10.686 14 D HA -0.078 4.562 4.640 0.000 0.000 0.307 14 D C -1.173 175.196 176.300 0.115 0.000 3.131 14 D CA 1.034 55.139 54.000 0.177 0.000 2.839 14 D CB -0.708 40.157 40.800 0.109 0.000 1.208 14 D HN 0.301 nan 8.370 nan 0.000 0.940 15 W N 1.560 122.767 121.300 -0.155 0.000 2.469 15 W HA 0.628 5.288 4.660 0.000 0.000 0.320 15 W C 0.065 176.371 176.519 -0.355 0.000 1.086 15 W CA -0.118 57.163 57.345 -0.107 0.000 1.211 15 W CB 0.888 30.279 29.460 -0.115 0.000 1.298 15 W HN 0.245 nan 8.180 nan 0.000 0.525 16 Y N 0.707 121.133 120.300 0.209 0.000 2.609 16 Y HA 0.690 5.240 4.550 0.000 0.000 0.342 16 Y C -0.459 175.503 175.900 0.103 0.000 1.058 16 Y CA -1.519 56.661 58.100 0.133 0.000 1.055 16 Y CB 1.501 40.002 38.460 0.068 0.000 1.292 16 Y HN -0.055 nan 8.280 nan 0.000 0.476 17 V N 2.205 122.270 119.914 0.251 0.000 2.588 17 V HA 0.669 4.789 4.120 0.000 0.000 0.304 17 V C -0.938 175.228 176.094 0.121 0.000 1.042 17 V CA -0.852 61.529 62.300 0.136 0.000 0.877 17 V CB 1.662 33.544 31.823 0.099 0.000 0.996 17 V HN 0.525 nan 8.190 nan 0.000 0.425 18 V N 2.339 122.303 119.914 0.083 0.000 2.680 18 V HA 0.512 4.632 4.120 0.000 0.000 0.309 18 V C -0.818 175.312 176.094 0.060 0.000 1.052 18 V CA -0.578 61.759 62.300 0.062 0.000 0.908 18 V CB 2.279 34.124 31.823 0.037 0.000 1.001 18 V HN 0.934 nan 8.190 nan 0.000 0.431 19 D N 2.913 123.346 120.400 0.055 0.000 2.373 19 D HA 0.464 5.104 4.640 0.000 0.000 0.227 19 D C 0.598 176.928 176.300 0.049 0.000 1.091 19 D CA -0.339 53.694 54.000 0.054 0.000 0.840 19 D CB 1.872 42.702 40.800 0.050 0.000 1.060 19 D HN 0.651 nan 8.370 nan 0.000 0.502 20 A N 3.575 126.428 122.820 0.055 0.000 2.265 20 A HA 0.070 4.390 4.320 0.000 0.000 0.213 20 A C 1.662 179.279 177.584 0.056 0.000 1.255 20 A CA 0.133 52.202 52.037 0.053 0.000 0.862 20 A CB -0.427 18.608 19.000 0.059 0.000 0.852 20 A HN 0.600 nan 8.150 nan 0.000 0.484 21 T N 0.288 114.872 114.554 0.051 0.000 4.131 21 T HA -0.047 4.303 4.350 0.000 0.000 0.196 21 T C 1.833 176.563 174.700 0.050 0.000 1.241 21 T CA 1.631 63.761 62.100 0.049 0.000 1.712 21 T CB -0.577 68.316 68.868 0.042 0.000 1.008 21 T HN 0.514 nan 8.240 nan 0.000 0.318 22 G N 1.696 110.520 108.800 0.041 0.000 2.990 22 G HA2 0.025 3.985 3.960 0.000 0.000 0.206 22 G HA3 0.025 3.985 3.960 0.000 0.000 0.206 22 G C 0.226 175.148 174.900 0.037 0.000 1.169 22 G CA 0.121 45.244 45.100 0.038 0.000 0.819 22 G HN 0.404 nan 8.290 nan 0.000 0.517 23 K N 0.718 121.143 120.400 0.042 0.000 2.298 23 K HA 0.194 4.514 4.320 0.000 0.000 0.280 23 K C 0.282 176.907 176.600 0.042 0.000 1.032 23 K CA -0.165 56.144 56.287 0.036 0.000 0.958 23 K CB 1.062 33.583 32.500 0.035 0.000 0.978 23 K HN 0.031 nan 8.250 nan 0.000 0.472 24 T N 4.265 118.837 114.554 0.030 0.000 2.848 24 T HA 0.014 4.364 4.350 0.000 0.000 0.283 24 T C 0.427 175.152 174.700 0.042 0.000 0.919 24 T CA -0.735 61.381 62.100 0.028 0.000 1.071 24 T CB -0.204 68.670 68.868 0.010 0.000 0.912 24 T HN 0.434 nan 8.240 nan 0.000 0.570 25 L N 5.662 126.928 121.223 0.072 0.000 2.771 25 L HA 0.178 4.518 4.340 0.000 0.000 0.278 25 L C 1.200 178.117 176.870 0.079 0.000 1.175 25 L CA 2.272 57.173 54.840 0.101 0.000 0.973 25 L CB -1.019 41.151 42.059 0.185 0.000 1.286 25 L HN 1.126 nan 8.230 nan 0.000 0.481 26 G N 4.810 113.647 108.800 0.061 0.000 2.316 26 G HA2 -0.243 3.717 3.960 0.000 0.000 0.203 26 G HA3 -0.243 3.717 3.960 0.000 0.000 0.203 26 G C 1.159 176.074 174.900 0.025 0.000 0.999 26 G CA 0.290 45.418 45.100 0.048 0.000 0.649 26 G HN 0.631 nan 8.290 nan 0.000 0.489 27 R N -0.405 120.107 120.500 0.020 0.000 2.189 27 R HA 0.417 4.757 4.340 0.000 0.000 0.203 27 R C 2.466 178.769 176.300 0.005 0.000 1.012 27 R CA 1.000 57.105 56.100 0.008 0.000 1.015 27 R CB -0.069 30.235 30.300 0.006 0.000 0.938 27 R HN 0.421 nan 8.270 nan 0.000 0.472 28 L N 0.337 121.568 121.223 0.014 0.000 2.095 28 L HA 0.121 4.461 4.340 0.000 0.000 0.204 28 L C 2.188 179.058 176.870 0.001 0.000 1.080 28 L CA 1.650 56.495 54.840 0.007 0.000 0.759 28 L CB -0.413 41.659 42.059 0.021 0.000 0.914 28 L HN 0.049 nan 8.230 nan 0.000 0.439 29 A N -0.858 121.973 122.820 0.018 0.000 1.892 29 A HA -0.263 4.057 4.320 0.000 0.000 0.218 29 A C 2.327 179.910 177.584 -0.002 0.000 1.188 29 A CA 2.547 54.596 52.037 0.019 0.000 0.631 29 A CB -1.485 17.542 19.000 0.046 0.000 0.822 29 A HN 0.515 nan 8.150 nan 0.000 0.447 30 T N -0.718 113.835 114.554 -0.002 0.000 2.620 30 T HA -0.202 4.148 4.350 0.000 0.000 0.267 30 T C 1.937 176.611 174.700 -0.043 0.000 1.044 30 T CA 1.878 63.968 62.100 -0.016 0.000 1.161 30 T CB -0.248 68.614 68.868 -0.012 0.000 0.862 30 T HN 0.532 nan 8.240 nan 0.000 0.438 31 E N 0.199 120.369 120.200 -0.050 0.000 2.112 31 E HA 0.040 4.391 4.350 0.000 0.000 0.190 31 E C 2.433 178.961 176.600 -0.120 0.000 0.979 31 E CA 0.317 56.666 56.400 -0.085 0.000 0.814 31 E CB -0.237 29.420 29.700 -0.073 0.000 0.762 31 E HN 0.461 nan 8.360 nan 0.000 0.460 32 L N 0.623 121.790 121.223 -0.094 0.000 1.991 32 L HA -0.291 4.050 4.340 0.000 0.000 0.221 32 L C 2.608 179.398 176.870 -0.133 0.000 1.079 32 L CA 1.716 56.489 54.840 -0.112 0.000 0.778 32 L CB -0.683 41.331 42.059 -0.076 0.000 0.893 32 L HN 0.116 nan 8.230 nan 0.000 0.437 33 A N 0.510 123.275 122.820 -0.091 0.000 1.978 33 A HA -0.226 4.094 4.320 0.000 0.000 0.220 33 A C 2.247 179.760 177.584 -0.118 0.000 1.170 33 A CA 1.958 53.947 52.037 -0.080 0.000 0.636 33 A CB -0.552 18.427 19.000 -0.034 0.000 0.810 33 A HN 0.597 nan 8.150 nan 0.000 0.448 34 R N -0.755 119.655 120.500 -0.151 0.000 2.119 34 R HA 0.044 4.384 4.340 0.000 0.000 0.222 34 R C 2.131 178.229 176.300 -0.337 0.000 1.088 34 R CA 0.926 56.914 56.100 -0.186 0.000 0.984 34 R CB -0.350 29.854 30.300 -0.160 0.000 0.884 34 R HN 0.434 nan 8.270 nan 0.000 0.447 35 R N 0.725 120.959 120.500 -0.444 0.000 2.062 35 R HA 0.014 4.354 4.340 0.000 0.000 0.229 35 R C 2.063 178.176 176.300 -0.311 0.000 1.128 35 R CA 0.719 56.439 56.100 -0.633 0.000 0.960 35 R CB -0.544 29.448 30.300 -0.513 0.000 0.855 35 R HN 0.038 nan 8.270 nan 0.000 0.432 36 L N 1.264 122.342 121.223 -0.240 0.000 2.151 36 L HA -0.227 4.113 4.340 0.000 0.000 0.215 36 L C 2.164 178.943 176.870 -0.153 0.000 1.084 36 L CA 1.762 56.483 54.840 -0.198 0.000 0.764 36 L CB -0.607 41.355 42.059 -0.161 0.000 0.891 36 L HN 0.179 nan 8.230 nan 0.000 0.435 37 R N -1.771 118.648 120.500 -0.135 0.000 2.334 37 R HA 0.181 4.521 4.340 0.000 0.000 0.212 37 R C 1.332 177.612 176.300 -0.033 0.000 0.897 37 R CA 0.721 56.776 56.100 -0.076 0.000 1.056 37 R CB 0.286 30.552 30.300 -0.056 0.000 1.046 37 R HN 0.383 nan 8.270 nan 0.000 0.513 38 G N 1.405 110.194 108.800 -0.018 0.000 2.179 38 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 38 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 38 G C 0.595 175.631 174.900 0.228 0.000 0.977 38 G CA 0.429 45.624 45.100 0.158 0.000 0.641 38 G HN 0.347 nan 8.290 nan 0.000 0.533 39 K N 0.868 121.304 120.400 0.059 0.000 2.640 39 K HA -0.079 4.241 4.320 0.000 0.000 0.193 39 K C 1.091 177.777 176.600 0.144 0.000 1.036 39 K CA 1.257 57.581 56.287 0.061 0.000 0.962 39 K CB -0.455 32.036 32.500 -0.015 0.000 0.791 39 K HN 0.924 nan 8.250 nan 0.000 0.491 40 H N -2.303 116.765 119.070 -0.003 0.000 2.534 40 H HA 0.253 4.809 4.556 0.000 0.000 0.250 40 H C -0.077 175.258 175.328 0.012 0.000 1.256 40 H CA -0.717 55.330 56.048 -0.002 0.000 1.000 40 H CB 0.383 30.131 29.762 -0.025 0.000 1.801 40 H HN 0.058 nan 8.280 nan 0.000 0.569 41 K N -0.261 120.191 120.400 0.088 0.000 2.936 41 K HA 0.388 4.708 4.320 0.000 0.000 0.295 41 K C 0.111 176.742 176.600 0.052 0.000 2.816 41 K CA -0.092 56.199 56.287 0.005 0.000 1.509 41 K CB -0.000 32.446 32.500 -0.090 0.000 3.074 41 K HN 0.007 nan 8.250 nan 0.000 0.344 42 A N 1.421 124.283 122.820 0.069 0.000 2.705 42 A HA 0.195 4.515 4.320 0.000 0.000 0.294 42 A C 1.106 178.801 177.584 0.185 0.000 1.039 42 A CA -0.241 51.861 52.037 0.108 0.000 1.005 42 A CB 0.099 19.128 19.000 0.048 0.000 1.192 42 A HN 0.487 nan 8.150 nan 0.000 0.513 43 E N 0.207 120.515 120.200 0.181 0.000 2.035 43 E HA -0.254 4.096 4.350 0.000 0.000 0.204 43 E C 0.430 177.160 176.600 0.217 0.000 1.025 43 E CA 1.241 57.734 56.400 0.155 0.000 0.835 43 E CB -0.389 29.393 29.700 0.137 0.000 0.764 43 E HN 0.637 nan 8.360 nan 0.000 0.457 44 Y N 1.734 122.083 120.300 0.080 0.000 3.075 44 Y HA -0.288 4.262 4.550 0.000 0.000 0.240 44 Y C -0.568 175.378 175.900 0.077 0.000 1.018 44 Y CA 1.710 59.873 58.100 0.106 0.000 0.781 44 Y CB -1.385 37.174 38.460 0.165 0.000 1.070 44 Y HN 0.155 nan 8.280 nan 0.000 0.373 45 T N 5.106 119.852 114.554 0.321 0.000 3.847 45 T HA 0.019 4.369 4.350 0.000 0.000 0.178 45 T C -2.328 172.361 174.700 -0.019 0.000 0.512 45 T CA -0.064 62.080 62.100 0.075 0.000 1.032 45 T CB -0.591 68.200 68.868 -0.128 0.000 1.453 45 T HN 0.266 nan 8.240 nan 0.000 0.577 46 P HA 0.139 nan 4.420 nan 0.000 0.245 46 P C 0.779 178.131 177.300 0.087 0.000 1.212 46 P CA 0.551 63.693 63.100 0.070 0.000 0.774 46 P CB -0.296 31.457 31.700 0.088 0.000 0.999 47 H N -3.245 115.834 119.070 0.015 0.000 2.553 47 H HA 0.301 4.857 4.556 0.000 0.000 0.265 47 H C 0.070 175.399 175.328 0.000 0.000 0.964 47 H CA -0.269 55.781 56.048 0.003 0.000 1.156 47 H CB -0.244 29.516 29.762 -0.003 0.000 1.411 47 H HN -0.184 nan 8.280 nan 0.000 0.558 48 V N 1.604 121.350 119.914 -0.281 0.000 2.495 48 V HA 0.064 4.184 4.120 0.000 0.000 0.298 48 V C -0.276 175.756 176.094 -0.104 0.000 1.031 48 V CA -1.214 60.959 62.300 -0.211 0.000 0.871 48 V CB 1.828 33.462 31.823 -0.315 0.000 0.988 48 V HN 0.309 nan 8.190 nan 0.000 0.432 49 D N 3.536 123.898 120.400 -0.063 0.000 2.342 49 D HA 0.056 4.696 4.640 0.000 0.000 0.260 49 D C 1.117 177.392 176.300 -0.042 0.000 1.278 49 D CA 0.198 54.167 54.000 -0.051 0.000 0.910 49 D CB 1.390 42.155 40.800 -0.058 0.000 1.079 49 D HN 0.762 nan 8.370 nan 0.000 0.496 50 T N 0.549 115.090 114.554 -0.022 0.000 3.069 50 T HA 0.301 4.651 4.350 0.000 0.000 0.252 50 T C 1.148 175.869 174.700 0.035 0.000 1.053 50 T CA -0.379 61.728 62.100 0.012 0.000 0.964 50 T CB 0.368 69.257 68.868 0.034 0.000 1.005 50 T HN 0.293 nan 8.240 nan 0.000 0.532 51 G N 1.243 110.038 108.800 -0.008 0.000 2.636 51 G HA2 0.411 4.371 3.960 0.000 0.000 0.246 51 G HA3 0.411 4.371 3.960 0.000 0.000 0.246 51 G C -0.651 174.224 174.900 -0.042 0.000 1.216 51 G CA -0.501 44.592 45.100 -0.012 0.000 0.854 51 G HN 0.212 nan 8.290 nan 0.000 0.572 52 D N -1.082 119.321 120.400 0.005 0.000 2.388 52 D HA 0.275 4.915 4.640 0.000 0.000 0.254 52 D C -0.632 175.542 176.300 -0.209 0.000 1.111 52 D CA 0.170 54.198 54.000 0.048 0.000 0.993 52 D CB 0.756 41.730 40.800 0.289 0.000 1.118 52 D HN 0.323 nan 8.370 nan 0.000 0.502 53 Y N 0.239 120.334 120.300 -0.341 0.000 2.341 53 Y HA 0.329 4.879 4.550 0.000 0.000 0.340 53 Y C 0.336 175.970 175.900 -0.443 0.000 0.997 53 Y CA -0.979 56.690 58.100 -0.719 0.000 1.149 53 Y CB 0.963 38.295 38.460 -1.879 0.000 1.171 53 Y HN 0.140 nan 8.280 nan 0.000 0.494 54 I N 5.373 125.820 120.570 -0.204 0.000 2.418 54 I HA 0.490 4.660 4.170 0.000 0.000 0.287 54 I C -0.987 175.119 176.117 -0.018 0.000 1.008 54 I CA -1.207 60.072 61.300 -0.036 0.000 1.104 54 I CB 1.030 38.995 38.000 -0.057 0.000 1.264 54 I HN 0.475 nan 8.210 nan 0.000 0.438 55 I N 8.002 128.625 120.570 0.087 0.000 2.325 55 I HA 0.622 4.792 4.170 0.000 0.000 0.291 55 I C -0.762 175.408 176.117 0.088 0.000 1.019 55 I CA -0.003 61.371 61.300 0.124 0.000 1.302 55 I CB 1.057 39.108 38.000 0.086 0.000 1.401 55 I HN 0.402 nan 8.210 nan 0.000 0.485 56 V N 7.080 127.057 119.914 0.105 0.000 2.863 56 V HA 0.543 4.663 4.120 0.000 0.000 0.307 56 V C -0.050 176.126 176.094 0.136 0.000 1.061 56 V CA -0.621 61.731 62.300 0.087 0.000 1.024 56 V CB 1.381 33.237 31.823 0.055 0.000 1.049 56 V HN 0.708 nan 8.190 nan 0.000 0.471 57 L N 2.471 123.758 121.223 0.106 0.000 2.434 57 L HA 0.516 4.856 4.340 0.000 0.000 0.260 57 L C -0.036 176.890 176.870 0.094 0.000 0.983 57 L CA -0.504 54.404 54.840 0.113 0.000 0.820 57 L CB 1.319 43.429 42.059 0.084 0.000 1.361 57 L HN 0.805 nan 8.230 nan 0.000 0.410 58 N N 1.747 120.505 118.700 0.098 0.000 2.738 58 N HA -0.215 4.525 4.740 0.000 0.000 0.249 58 N C 1.070 176.620 175.510 0.067 0.000 1.047 58 N CA 0.719 53.813 53.050 0.074 0.000 0.707 58 N CB -0.408 38.114 38.487 0.060 0.000 0.937 58 N HN 0.789 nan 8.380 nan 0.000 0.545 59 A N 0.804 123.666 122.820 0.069 0.000 1.908 59 A HA -0.244 4.076 4.320 0.000 0.000 0.218 59 A C 1.863 179.469 177.584 0.038 0.000 1.181 59 A CA 2.076 54.142 52.037 0.050 0.000 0.627 59 A CB -0.364 18.655 19.000 0.032 0.000 0.818 59 A HN 0.665 nan 8.150 nan 0.000 0.445 60 D N -0.262 120.154 120.400 0.027 0.000 2.411 60 D HA -0.144 4.496 4.640 0.000 0.000 0.226 60 D C 1.101 177.428 176.300 0.045 0.000 0.988 60 D CA 1.291 55.300 54.000 0.014 0.000 0.938 60 D CB -0.315 40.490 40.800 0.009 0.000 0.883 60 D HN 0.565 nan 8.370 nan 0.000 0.525 61 K N -0.049 120.387 120.400 0.061 0.000 2.387 61 K HA 0.178 4.498 4.320 0.000 0.000 0.203 61 K C 0.212 176.869 176.600 0.094 0.000 1.030 61 K CA -0.394 55.937 56.287 0.074 0.000 1.099 61 K CB 1.579 34.113 32.500 0.057 0.000 0.863 61 K HN 0.018 nan 8.250 nan 0.000 0.529 62 V N 1.856 121.838 119.914 0.113 0.000 2.901 62 V HA 0.124 4.244 4.120 0.000 0.000 0.307 62 V C -0.103 176.093 176.094 0.170 0.000 1.084 62 V CA 0.056 62.437 62.300 0.135 0.000 1.184 62 V CB 0.639 32.557 31.823 0.158 0.000 0.941 62 V HN 0.333 nan 8.190 nan 0.000 0.493 63 A N 5.064 127.953 122.820 0.115 0.000 2.311 63 A HA 0.711 5.031 4.320 0.000 0.000 0.334 63 A C 0.360 177.954 177.584 0.018 0.000 1.139 63 A CA 0.049 52.125 52.037 0.066 0.000 0.830 63 A CB 1.968 20.989 19.000 0.036 0.000 1.234 63 A HN 1.000 nan 8.150 nan 0.000 0.483 64 V N -0.026 119.839 119.914 -0.082 0.000 3.029 64 V HA 0.324 4.444 4.120 0.000 0.000 0.230 64 V C 0.710 176.717 176.094 -0.144 0.000 1.254 64 V CA 1.825 64.007 62.300 -0.197 0.000 1.276 64 V CB -0.010 31.466 31.823 -0.578 0.000 1.080 64 V HN 1.418 nan 8.190 nan 0.000 0.495 65 T N -1.662 112.818 114.554 -0.124 0.000 0.543 65 T HA 0.234 4.584 4.350 0.000 0.000 0.774 65 T C 0.303 174.945 174.700 -0.098 0.000 0.992 65 T CA 0.308 62.356 62.100 -0.085 0.000 4.077 65 T CB -1.283 67.549 68.868 -0.061 0.000 2.303 65 T HN 2.031 nan 8.240 nan 0.000 0.398 66 G N 2.091 110.851 108.800 -0.067 0.000 2.582 66 G HA2 -0.343 3.617 3.960 0.000 0.000 0.288 66 G HA3 -0.343 3.617 3.960 0.000 0.000 0.288 66 G C 0.482 175.342 174.900 -0.066 0.000 1.247 66 G CA 1.134 46.198 45.100 -0.060 0.000 0.972 66 G HN 1.161 nan 8.290 nan 0.000 0.557 67 N N 0.457 119.119 118.700 -0.063 0.000 2.230 67 N HA 0.194 4.934 4.740 0.000 0.000 0.202 67 N C 1.848 177.306 175.510 -0.086 0.000 1.119 67 N CA 0.325 53.339 53.050 -0.060 0.000 0.851 67 N CB 0.172 38.638 38.487 -0.034 0.000 0.990 67 N HN 0.544 nan 8.380 nan 0.000 0.497 68 K N 0.446 120.769 120.400 -0.129 0.000 2.173 68 K HA -0.255 4.065 4.320 0.000 0.000 0.207 68 K C 1.805 178.262 176.600 -0.239 0.000 1.046 68 K CA 1.031 57.213 56.287 -0.174 0.000 0.929 68 K CB -0.045 32.313 32.500 -0.236 0.000 0.720 68 K HN 0.231 nan 8.250 nan 0.000 0.453 69 R N 0.980 121.304 120.500 -0.293 0.000 2.120 69 R HA -0.118 4.222 4.340 0.000 0.000 0.234 69 R C 1.630 177.969 176.300 0.064 0.000 1.123 69 R CA 1.991 57.924 56.100 -0.279 0.000 0.975 69 R CB 0.009 30.215 30.300 -0.156 0.000 0.866 69 R HN 0.340 nan 8.270 nan 0.000 0.446 70 T N -4.389 110.185 114.554 0.033 0.000 3.040 70 T HA 0.202 4.552 4.350 0.000 0.000 0.266 70 T C 0.137 174.869 174.700 0.054 0.000 1.005 70 T CA -0.223 61.920 62.100 0.072 0.000 0.906 70 T CB 0.559 69.453 68.868 0.043 0.000 1.082 70 T HN 0.044 nan 8.240 nan 0.000 0.531 71 D N 0.565 120.984 120.400 0.031 0.000 2.469 71 D HA 0.289 4.929 4.640 0.000 0.000 0.215 71 D C 0.431 176.739 176.300 0.013 0.000 1.154 71 D CA -0.218 53.792 54.000 0.016 0.000 0.832 71 D CB 0.540 41.338 40.800 -0.004 0.000 1.008 71 D HN 0.307 nan 8.370 nan 0.000 0.506 72 K N 0.455 120.881 120.400 0.043 0.000 2.120 72 K HA 0.170 4.490 4.320 0.000 0.000 0.245 72 K C 1.448 178.016 176.600 -0.053 0.000 1.024 72 K CA -0.233 56.055 56.287 0.001 0.000 0.906 72 K CB 1.725 34.252 32.500 0.045 0.000 1.051 72 K HN -0.149 nan 8.250 nan 0.000 0.491 73 V N -0.707 119.114 119.914 -0.156 0.000 2.249 73 V HA -0.112 4.008 4.120 0.000 0.000 0.239 73 V C 0.291 176.230 176.094 -0.258 0.000 1.038 73 V CA 0.462 62.661 62.300 -0.169 0.000 1.005 73 V CB -1.149 30.712 31.823 0.064 0.000 0.646 73 V HN 0.850 nan 8.190 nan 0.000 0.455 74 Y N 0.466 120.756 120.300 -0.016 0.000 2.993 74 Y HA -0.225 4.325 4.550 0.000 0.000 0.202 74 Y C -0.109 175.770 175.900 -0.036 0.000 1.361 74 Y CA 0.460 58.565 58.100 0.008 0.000 0.842 74 Y CB -2.248 36.213 38.460 0.002 0.000 1.322 74 Y HN 0.427 nan 8.280 nan 0.000 0.368 75 Y N 1.268 121.682 120.300 0.190 0.000 2.352 75 Y HA 0.554 5.104 4.550 0.000 0.000 0.326 75 Y C 0.660 176.699 175.900 0.232 0.000 1.166 75 Y CA -0.472 57.723 58.100 0.158 0.000 1.182 75 Y CB 1.373 39.885 38.460 0.088 0.000 1.216 75 Y HN 0.499 nan 8.280 nan 0.000 0.474 76 H N -1.382 117.833 119.070 0.241 0.000 3.037 76 H HA 0.534 5.090 4.556 0.000 0.000 0.355 76 H C -2.166 173.269 175.328 0.177 0.000 1.263 76 H CA -1.122 55.036 56.048 0.183 0.000 1.129 76 H CB 1.466 31.303 29.762 0.125 0.000 1.861 76 H HN 0.751 nan 8.280 nan 0.000 0.546 77 H N 0.703 119.782 119.070 0.014 0.000 2.547 77 H HA 0.240 4.796 4.556 0.000 0.000 0.342 77 H C 0.848 176.200 175.328 0.041 0.000 1.048 77 H CA -0.103 55.915 56.048 -0.051 0.000 1.204 77 H CB 2.068 31.833 29.762 0.005 0.000 1.493 77 H HN 0.932 nan 8.280 nan 0.000 0.511 78 T N 1.394 115.974 114.554 0.044 0.000 3.035 78 T HA 0.081 4.431 4.350 0.000 0.000 0.268 78 T C 1.587 176.495 174.700 0.346 0.000 1.109 78 T CA 1.001 63.231 62.100 0.217 0.000 1.119 78 T CB -0.213 68.740 68.868 0.142 0.000 0.900 78 T HN 0.976 nan 8.240 nan 0.000 0.503 79 G N 0.097 109.234 108.800 0.563 0.000 2.175 79 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 79 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 79 G C -0.039 174.907 174.900 0.076 0.000 0.982 79 G CA 0.230 45.469 45.100 0.231 0.000 0.641 79 G HN 0.764 nan 8.290 nan 0.000 0.527 80 H N -1.255 117.926 119.070 0.186 0.000 2.570 80 H HA 0.736 5.292 4.556 0.000 0.000 0.342 80 H C 1.555 176.940 175.328 0.095 0.000 1.245 80 H CA -0.106 56.000 56.048 0.096 0.000 1.318 80 H CB 1.219 31.002 29.762 0.034 0.000 1.694 80 H HN 0.306 nan 8.280 nan 0.000 0.592 81 I N -0.218 120.479 120.570 0.213 0.000 4.888 81 I HA -0.425 3.745 4.170 0.000 0.000 0.040 81 I C 0.545 176.722 176.117 0.099 0.000 0.635 81 I CA 2.455 63.828 61.300 0.121 0.000 0.288 81 I CB -0.543 37.507 38.000 0.083 0.000 0.362 81 I HN 0.842 nan 8.210 nan 0.000 0.152 82 G N 0.487 109.324 108.800 0.062 0.000 4.184 82 G HA2 0.541 4.501 3.960 0.000 0.000 0.282 82 G HA3 0.541 4.501 3.960 0.000 0.000 0.282 82 G C -0.198 174.641 174.900 -0.101 0.000 1.223 82 G CA 0.288 45.414 45.100 0.044 0.000 0.773 82 G HN 0.986 nan 8.290 nan 0.000 0.519 83 G N 0.896 109.529 108.800 -0.278 0.000 3.343 83 G HA2 0.393 4.353 3.960 0.000 0.000 0.279 83 G HA3 0.393 4.353 3.960 0.000 0.000 0.279 83 G C -0.108 174.326 174.900 -0.777 0.000 0.919 83 G CA -0.361 44.490 45.100 -0.414 0.000 1.812 83 G HN 0.504 nan 8.290 nan 0.000 0.584 84 I N 1.571 121.859 120.570 -0.469 0.000 2.257 84 I HA 0.275 4.445 4.170 0.000 0.000 0.290 84 I C 0.372 176.380 176.117 -0.181 0.000 1.137 84 I CA -1.297 59.826 61.300 -0.295 0.000 1.255 84 I CB -0.206 37.763 38.000 -0.053 0.000 1.485 84 I HN 0.013 nan 8.210 nan 0.000 0.534 85 K N 5.531 125.741 120.400 -0.317 0.000 2.276 85 K HA 0.293 4.613 4.320 0.000 0.000 0.259 85 K C -0.341 176.193 176.600 -0.110 0.000 1.001 85 K CA -0.130 56.004 56.287 -0.254 0.000 0.927 85 K CB 0.617 32.843 32.500 -0.455 0.000 0.969 85 K HN 0.713 nan 8.250 nan 0.000 0.490 86 Q N -1.303 118.477 119.800 -0.033 0.000 2.503 86 Q HA 0.678 5.018 4.340 0.000 0.000 0.268 86 Q C -1.917 174.043 176.000 -0.067 0.000 0.982 86 Q CA -0.985 54.775 55.803 -0.072 0.000 0.907 86 Q CB 1.820 30.399 28.738 -0.265 0.000 1.467 86 Q HN 0.581 nan 8.270 nan 0.000 0.394 87 A N 0.939 123.733 122.820 -0.043 0.000 2.594 87 A HA 0.846 5.166 4.320 0.000 0.000 0.295 87 A C -0.716 176.905 177.584 0.062 0.000 1.071 87 A CA -0.423 51.614 52.037 0.000 0.000 0.685 87 A CB 2.156 21.167 19.000 0.018 0.000 1.285 87 A HN 0.707 nan 8.150 nan 0.000 0.405 88 T N -0.295 114.298 114.554 0.065 0.000 2.788 88 T HA 0.425 4.775 4.350 0.000 0.000 0.280 88 T C 1.099 175.944 174.700 0.241 0.000 0.984 88 T CA 0.154 62.341 62.100 0.145 0.000 0.972 88 T CB 0.153 69.080 68.868 0.098 0.000 1.039 88 T HN 0.615 nan 8.240 nan 0.000 0.530 89 F N 1.338 121.395 119.950 0.179 0.000 2.031 89 F HA -0.049 4.478 4.527 0.000 0.000 0.295 89 F C 2.434 178.279 175.800 0.076 0.000 1.133 89 F CA 2.370 60.488 58.000 0.197 0.000 1.188 89 F CB -0.494 38.612 39.000 0.177 0.000 0.974 89 F HN 0.876 nan 8.300 nan 0.000 0.473 90 E N -0.154 120.272 120.200 0.376 0.000 2.169 90 E HA -0.302 4.048 4.350 0.000 0.000 0.202 90 E C 1.884 178.496 176.600 0.021 0.000 1.016 90 E CA 1.975 58.487 56.400 0.186 0.000 0.817 90 E CB -0.841 28.959 29.700 0.167 0.000 0.736 90 E HN 0.626 nan 8.360 nan 0.000 0.462 91 E N 0.191 120.401 120.200 0.017 0.000 2.072 91 E HA -0.124 4.226 4.350 0.000 0.000 0.191 91 E C 2.214 178.755 176.600 -0.099 0.000 0.985 91 E CA 1.237 57.621 56.400 -0.026 0.000 0.801 91 E CB -0.057 29.642 29.700 -0.003 0.000 0.750 91 E HN 0.358 nan 8.360 nan 0.000 0.452 92 M N 0.397 119.886 119.600 -0.185 0.000 2.099 92 M HA -0.134 4.346 4.480 0.000 0.000 0.262 92 M C 2.340 178.472 176.300 -0.281 0.000 1.067 92 M CA 1.010 56.137 55.300 -0.288 0.000 1.124 92 M CB -0.481 31.816 32.600 -0.504 0.000 1.353 92 M HN 0.150 nan 8.290 nan 0.000 0.410 93 I N 0.761 121.122 120.570 -0.350 0.000 2.315 93 I HA -0.247 3.923 4.170 0.000 0.000 0.251 93 I C 2.659 178.697 176.117 -0.131 0.000 1.125 93 I CA 1.485 62.632 61.300 -0.255 0.000 1.392 93 I CB -1.675 36.187 38.000 -0.230 0.000 1.065 93 I HN 0.190 nan 8.210 nan 0.000 0.424 94 A N 1.765 124.523 122.820 -0.103 0.000 1.841 94 A HA -0.153 4.167 4.320 0.000 0.000 0.214 94 A C 1.530 179.078 177.584 -0.059 0.000 1.195 94 A CA 0.981 52.984 52.037 -0.057 0.000 0.611 94 A CB -0.480 18.498 19.000 -0.037 0.000 0.835 94 A HN 0.544 nan 8.150 nan 0.000 0.443 95 R N -0.756 119.700 120.500 -0.073 0.000 2.233 95 R HA 0.594 4.934 4.340 0.000 0.000 0.334 95 R C -0.671 175.575 176.300 -0.091 0.000 1.037 95 R CA -0.522 55.537 56.100 -0.068 0.000 0.920 95 R CB 0.233 30.499 30.300 -0.057 0.000 1.137 95 R HN 0.314 nan 8.270 nan 0.000 0.492 96 R N 2.235 122.687 120.500 -0.080 0.000 2.650 96 R HA -0.088 4.252 4.340 0.000 0.000 0.315 96 R C -2.128 174.096 176.300 -0.126 0.000 0.986 96 R CA -0.016 56.031 56.100 -0.089 0.000 0.744 96 R CB -0.672 29.577 30.300 -0.085 0.000 2.072 96 R HN 0.547 nan 8.270 nan 0.000 0.477 97 P HA -0.131 nan 4.420 nan 0.000 0.218 97 P C 0.704 177.932 177.300 -0.121 0.000 1.149 97 P CA 1.061 64.075 63.100 -0.143 0.000 0.817 97 P CB 0.237 31.885 31.700 -0.086 0.000 0.785 98 E N -0.734 119.419 120.200 -0.078 0.000 2.284 98 E HA -0.227 4.123 4.350 0.000 0.000 0.200 98 E C 2.058 178.623 176.600 -0.058 0.000 1.008 98 E CA 0.938 57.307 56.400 -0.052 0.000 0.829 98 E CB -0.457 29.209 29.700 -0.056 0.000 0.744 98 E HN 0.022 nan 8.360 nan 0.000 0.491 99 R N -0.000 120.437 120.500 -0.105 0.000 2.066 99 R HA -0.057 4.283 4.340 0.000 0.000 0.232 99 R C 1.968 178.190 176.300 -0.130 0.000 1.131 99 R CA 0.912 56.939 56.100 -0.121 0.000 0.955 99 R CB -0.667 29.517 30.300 -0.193 0.000 0.851 99 R HN 0.092 nan 8.270 nan 0.000 0.432 100 V N 1.143 120.937 119.914 -0.200 0.000 2.252 100 V HA -0.309 3.811 4.120 0.000 0.000 0.249 100 V C 2.302 178.412 176.094 0.026 0.000 1.056 100 V CA 1.964 64.172 62.300 -0.153 0.000 1.022 100 V CB -0.510 31.198 31.823 -0.191 0.000 0.641 100 V HN 0.264 nan 8.190 nan 0.000 0.445 101 I N -0.167 120.420 120.570 0.027 0.000 2.163 101 I HA -0.199 3.971 4.170 0.000 0.000 0.240 101 I C 2.527 178.701 176.117 0.095 0.000 1.081 101 I CA 1.631 62.971 61.300 0.065 0.000 1.353 101 I CB -1.242 36.783 38.000 0.041 0.000 1.054 101 I HN 0.462 nan 8.210 nan 0.000 0.407 102 E N 1.265 121.526 120.200 0.102 0.000 2.035 102 E HA -0.283 4.067 4.350 0.000 0.000 0.204 102 E C 2.182 178.938 176.600 0.260 0.000 1.025 102 E CA 2.189 58.740 56.400 0.253 0.000 0.835 102 E CB -0.522 29.341 29.700 0.271 0.000 0.764 102 E HN 0.614 nan 8.360 nan 0.000 0.457 103 I N -0.410 120.235 120.570 0.126 0.000 2.335 103 I HA -0.221 3.950 4.170 0.000 0.000 0.251 103 I C 2.197 178.397 176.117 0.138 0.000 1.129 103 I CA 1.791 63.150 61.300 0.098 0.000 1.402 103 I CB -0.167 37.889 38.000 0.093 0.000 1.069 103 I HN 0.016 nan 8.210 nan 0.000 0.424 104 A N 1.185 124.101 122.820 0.161 0.000 1.841 104 A HA -0.105 4.215 4.320 0.000 0.000 0.214 104 A C 2.490 180.148 177.584 0.124 0.000 1.195 104 A CA 2.313 54.439 52.037 0.148 0.000 0.611 104 A CB -1.450 17.640 19.000 0.150 0.000 0.835 104 A HN 0.616 nan 8.150 nan 0.000 0.443 105 V N -0.078 119.920 119.914 0.140 0.000 2.809 105 V HA -0.137 3.983 4.120 0.000 0.000 0.256 105 V C 2.124 178.323 176.094 0.174 0.000 1.080 105 V CA 2.597 64.971 62.300 0.123 0.000 1.102 105 V CB -0.741 31.129 31.823 0.078 0.000 0.705 105 V HN 0.630 nan 8.190 nan 0.000 0.475 106 K N 1.063 121.601 120.400 0.229 0.000 2.002 106 K HA -0.056 4.264 4.320 0.000 0.000 0.209 106 K C 2.157 178.785 176.600 0.047 0.000 1.048 106 K CA 1.980 58.338 56.287 0.119 0.000 0.930 106 K CB -1.075 31.345 32.500 -0.133 0.000 0.714 106 K HN 0.526 nan 8.250 nan 0.000 0.438 107 G N 0.704 109.534 108.800 0.050 0.000 2.501 107 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 107 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 107 G C 1.278 176.199 174.900 0.033 0.000 1.114 107 G CA 0.952 46.074 45.100 0.036 0.000 0.757 107 G HN 0.330 nan 8.290 nan 0.000 0.559 108 M N -0.510 119.116 119.600 0.044 0.000 2.441 108 M HA 0.346 4.826 4.480 0.000 0.000 0.244 108 M C -0.053 176.260 176.300 0.023 0.000 1.122 108 M CA 0.170 55.488 55.300 0.029 0.000 1.041 108 M CB 0.452 33.068 32.600 0.027 0.000 1.438 108 M HN -0.024 nan 8.290 nan 0.000 0.484 109 L N 1.506 122.750 121.223 0.034 0.000 2.334 109 L HA 0.461 4.801 4.340 0.000 0.000 0.275 109 L C -1.948 174.931 176.870 0.016 0.000 1.036 109 L CA -2.044 52.813 54.840 0.027 0.000 0.807 109 L CB 0.457 42.548 42.059 0.055 0.000 1.231 109 L HN -0.107 nan 8.230 nan 0.000 0.438 110 P HA 0.047 nan 4.420 nan 0.000 0.269 110 P C -0.361 176.939 177.300 0.001 0.000 1.215 110 P CA -0.476 62.627 63.100 0.005 0.000 0.780 110 P CB 0.633 32.338 31.700 0.007 0.000 0.898 111 K N 1.195 121.594 120.400 -0.003 0.000 1.967 111 K HA -0.286 4.034 4.320 0.000 0.000 0.106 111 K C 1.118 177.712 176.600 -0.010 0.000 1.155 111 K CA 2.154 58.438 56.287 -0.006 0.000 0.468 111 K CB -2.451 30.048 32.500 -0.001 0.000 0.548 111 K HN 0.567 nan 8.250 nan 0.000 0.984 112 G N -1.263 107.533 108.800 -0.006 0.000 3.157 112 G HA2 0.408 4.368 3.960 0.000 0.000 0.206 112 G HA3 0.408 4.368 3.960 0.000 0.000 0.206 112 G C -1.621 173.278 174.900 -0.003 0.000 1.903 112 G CA -0.018 45.077 45.100 -0.009 0.000 0.771 112 G HN 0.467 nan 8.290 nan 0.000 0.750 113 P HA -0.156 nan 4.420 nan 0.000 0.214 113 P C 2.147 179.455 177.300 0.013 0.000 1.164 113 P CA 1.110 64.215 63.100 0.008 0.000 0.942 113 P CB -0.041 31.666 31.700 0.012 0.000 0.791 114 L N -1.172 120.060 121.223 0.016 0.000 1.961 114 L HA -0.140 4.200 4.340 0.000 0.000 0.210 114 L C 2.504 179.381 176.870 0.013 0.000 1.072 114 L CA 2.338 57.187 54.840 0.015 0.000 0.749 114 L CB -1.543 40.528 42.059 0.020 0.000 0.889 114 L HN 0.105 nan 8.230 nan 0.000 0.432 115 G N -0.367 108.441 108.800 0.013 0.000 2.624 115 G HA2 -0.384 3.576 3.960 0.000 0.000 0.221 115 G HA3 -0.384 3.576 3.960 0.000 0.000 0.221 115 G C 1.599 176.521 174.900 0.037 0.000 1.169 115 G CA 1.294 46.405 45.100 0.019 0.000 0.771 115 G HN 0.340 nan 8.290 nan 0.000 0.598 116 R N 0.428 120.940 120.500 0.021 0.000 2.127 116 R HA 0.065 4.405 4.340 0.000 0.000 0.238 116 R C 3.022 179.365 176.300 0.072 0.000 1.134 116 R CA 1.256 57.372 56.100 0.028 0.000 0.975 116 R CB -0.353 29.943 30.300 -0.006 0.000 0.865 116 R HN 0.393 nan 8.270 nan 0.000 0.447 117 A N 0.766 123.611 122.820 0.042 0.000 1.898 117 A HA -0.173 4.147 4.320 0.000 0.000 0.216 117 A C 2.112 179.700 177.584 0.006 0.000 1.181 117 A CA 1.505 53.560 52.037 0.029 0.000 0.620 117 A CB -0.410 18.598 19.000 0.013 0.000 0.819 117 A HN 0.217 nan 8.150 nan 0.000 0.442 118 M N -1.990 117.610 119.600 -0.001 0.000 2.175 118 M HA -0.037 4.443 4.480 0.000 0.000 0.264 118 M C 2.140 178.414 176.300 -0.044 0.000 1.063 118 M CA 1.607 56.873 55.300 -0.057 0.000 1.119 118 M CB -0.635 31.940 32.600 -0.043 0.000 1.377 118 M HN 0.413 nan 8.290 nan 0.000 0.415 119 F N 1.711 121.605 119.950 -0.092 0.000 2.333 119 F HA -0.084 4.443 4.527 0.000 0.000 0.300 119 F C 2.243 177.995 175.800 -0.081 0.000 1.083 119 F CA 1.317 59.269 58.000 -0.081 0.000 1.395 119 F CB -0.172 38.798 39.000 -0.051 0.000 1.056 119 F HN -0.036 nan 8.300 nan 0.000 0.529 120 R N 0.211 120.751 120.500 0.066 0.000 2.235 120 R HA -0.058 4.282 4.340 0.000 0.000 0.213 120 R C 1.438 177.667 176.300 -0.118 0.000 1.059 120 R CA 0.881 56.995 56.100 0.023 0.000 0.997 120 R CB -0.169 30.174 30.300 0.071 0.000 0.884 120 R HN 0.260 nan 8.270 nan 0.000 0.462 121 K N 0.609 120.844 120.400 -0.276 0.000 2.476 121 K HA 0.039 4.359 4.320 0.000 0.000 0.196 121 K C -0.340 176.034 176.600 -0.376 0.000 1.025 121 K CA 0.032 56.053 56.287 -0.443 0.000 1.138 121 K CB 0.273 32.225 32.500 -0.913 0.000 0.860 121 K HN -0.052 nan 8.250 nan 0.000 0.515 122 L N 1.369 122.369 121.223 -0.372 0.000 2.295 122 L HA 0.296 4.636 4.340 0.000 0.000 0.281 122 L C -1.371 175.352 176.870 -0.245 0.000 1.018 122 L CA -0.594 54.026 54.840 -0.366 0.000 0.841 122 L CB 0.789 42.506 42.059 -0.570 0.000 1.218 122 L HN -0.258 nan 8.230 nan 0.000 0.424 123 K N 4.084 124.448 120.400 -0.059 0.000 2.334 123 K HA 0.375 4.695 4.320 0.000 0.000 0.265 123 K C 0.706 177.398 176.600 0.153 0.000 1.039 123 K CA -0.217 56.124 56.287 0.091 0.000 0.920 123 K CB 1.489 34.216 32.500 0.380 0.000 1.160 123 K HN 0.479 nan 8.250 nan 0.000 0.451 124 V N 0.304 120.210 119.914 -0.013 0.000 2.326 124 V HA 0.209 4.329 4.120 0.000 0.000 0.237 124 V C -0.185 176.041 176.094 0.220 0.000 1.044 124 V CA 0.169 62.504 62.300 0.058 0.000 1.035 124 V CB -1.100 30.708 31.823 -0.025 0.000 0.675 124 V HN 0.745 nan 8.190 nan 0.000 0.470 125 Y N -0.345 119.979 120.300 0.039 0.000 2.611 125 Y HA -0.024 4.526 4.550 0.000 0.000 0.032 125 Y C 1.078 176.994 175.900 0.026 0.000 1.807 125 Y CA 0.107 58.231 58.100 0.040 0.000 1.343 125 Y CB -1.506 36.992 38.460 0.064 0.000 1.994 125 Y HN 0.442 nan 8.280 nan 0.000 0.270 126 A N 2.838 125.737 122.820 0.132 0.000 2.067 126 A HA 0.301 4.621 4.320 0.000 0.000 0.217 126 A C 1.656 179.297 177.584 0.095 0.000 1.156 126 A CA 1.358 53.444 52.037 0.081 0.000 0.683 126 A CB -0.407 18.613 19.000 0.033 0.000 0.808 126 A HN 1.099 nan 8.150 nan 0.000 0.455 127 G N -1.044 107.835 108.800 0.131 0.000 2.630 127 G HA2 0.263 4.223 3.960 0.000 0.000 0.223 127 G HA3 0.263 4.223 3.960 0.000 0.000 0.223 127 G C 0.423 175.368 174.900 0.075 0.000 1.434 127 G CA 0.130 45.284 45.100 0.090 0.000 1.057 127 G HN 0.318 nan 8.290 nan 0.000 0.570 128 N N -0.509 118.213 118.700 0.038 0.000 2.177 128 N HA 0.131 4.871 4.740 0.000 0.000 0.218 128 N C -0.756 174.746 175.510 -0.014 0.000 1.182 128 N CA 0.011 53.074 53.050 0.022 0.000 0.882 128 N CB 0.457 38.954 38.487 0.017 0.000 1.052 128 N HN 0.520 nan 8.380 nan 0.000 0.519 129 E N -0.201 119.963 120.200 -0.060 0.000 2.458 129 E HA 0.355 4.705 4.350 0.000 0.000 0.278 129 E C -0.901 175.514 176.600 -0.308 0.000 1.004 129 E CA -0.811 55.490 56.400 -0.165 0.000 0.823 129 E CB 0.900 30.479 29.700 -0.203 0.000 1.396 129 E HN 0.229 nan 8.360 nan 0.000 0.463 130 H N -0.748 118.057 119.070 -0.442 0.000 3.008 130 H HA 0.439 4.995 4.556 0.000 0.000 0.354 130 H C -0.873 174.171 175.328 -0.473 0.000 1.252 130 H CA -0.927 54.662 56.048 -0.764 0.000 1.117 130 H CB 1.115 30.248 29.762 -1.048 0.000 1.857 130 H HN 0.511 nan 8.280 nan 0.000 0.547 131 N N 0.583 119.020 118.700 -0.438 0.000 2.327 131 N HA -0.016 4.724 4.740 0.000 0.000 0.231 131 N C -0.487 174.901 175.510 -0.202 0.000 1.130 131 N CA -0.270 52.601 53.050 -0.299 0.000 0.845 131 N CB -0.447 37.946 38.487 -0.156 0.000 1.073 131 N HN 0.518 nan 8.380 nan 0.000 0.496 132 H N -0.251 118.952 119.070 0.221 0.000 2.490 132 H HA 0.433 4.989 4.556 0.000 0.000 0.285 132 H C 1.203 176.537 175.328 0.010 0.000 1.127 132 H CA -0.367 55.730 56.048 0.081 0.000 0.993 132 H CB 0.303 30.079 29.762 0.022 0.000 1.653 132 H HN 0.332 nan 8.280 nan 0.000 0.557 133 A N 1.139 123.974 122.820 0.025 0.000 1.908 133 A HA -0.163 4.157 4.320 0.000 0.000 0.218 133 A C 2.545 180.085 177.584 -0.072 0.000 1.181 133 A CA 1.773 53.792 52.037 -0.031 0.000 0.627 133 A CB -0.532 18.410 19.000 -0.096 0.000 0.818 133 A HN 0.465 nan 8.150 nan 0.000 0.445 134 A N -0.873 121.884 122.820 -0.104 0.000 2.019 134 A HA -0.149 4.171 4.320 0.000 0.000 0.219 134 A C 1.908 179.348 177.584 -0.239 0.000 1.164 134 A CA 1.602 53.553 52.037 -0.144 0.000 0.644 134 A CB -0.377 18.546 19.000 -0.128 0.000 0.805 134 A HN 0.535 nan 8.150 nan 0.000 0.449 135 Q N -0.255 119.308 119.800 -0.394 0.000 2.488 135 Q HA -0.072 4.268 4.340 0.000 0.000 0.211 135 Q C -0.195 175.551 176.000 -0.423 0.000 0.967 135 Q CA 0.715 56.100 55.803 -0.697 0.000 0.926 135 Q CB -0.540 27.205 28.738 -1.654 0.000 0.992 135 Q HN 0.806 nan 8.270 nan 0.000 0.506 136 Q N 0.624 120.294 119.800 -0.217 0.000 2.460 136 Q HA -0.130 4.210 4.340 0.000 0.000 0.311 136 Q C -1.995 173.978 176.000 -0.044 0.000 1.396 136 Q CA 0.213 55.957 55.803 -0.098 0.000 0.838 136 Q CB -1.712 26.970 28.738 -0.094 0.000 1.140 136 Q HN 0.380 nan 8.270 nan 0.000 0.415 137 P HA -0.080 nan 4.420 nan 0.000 0.268 137 P C -0.228 177.097 177.300 0.041 0.000 1.204 137 P CA 0.483 63.643 63.100 0.100 0.000 0.768 137 P CB 0.631 32.434 31.700 0.171 0.000 0.842 138 Q N 1.530 121.311 119.800 -0.031 0.000 2.257 138 Q HA 0.539 4.879 4.340 0.000 0.000 0.262 138 Q C -0.763 175.305 176.000 0.114 0.000 0.997 138 Q CA -1.169 54.639 55.803 0.008 0.000 0.873 138 Q CB 1.631 30.343 28.738 -0.043 0.000 1.312 138 Q HN 0.256 nan 8.270 nan 0.000 0.450 139 V N 4.107 124.099 119.914 0.129 0.000 2.583 139 V HA 0.533 4.653 4.120 0.000 0.000 0.287 139 V C -0.766 175.443 176.094 0.192 0.000 1.051 139 V CA -0.440 61.954 62.300 0.156 0.000 1.010 139 V CB 0.868 32.753 31.823 0.104 0.000 0.988 139 V HN 0.766 nan 8.190 nan 0.000 0.478 140 L N 4.726 126.057 121.223 0.180 0.000 2.301 140 L HA 0.862 5.202 4.340 0.000 0.000 0.249 140 L C -0.527 176.376 176.870 0.055 0.000 1.069 140 L CA -0.517 54.390 54.840 0.112 0.000 0.865 140 L CB 0.934 43.036 42.059 0.072 0.000 1.467 140 L HN 0.577 nan 8.230 nan 0.000 0.419 141 D N -0.563 119.853 120.400 0.027 0.000 2.574 141 D HA 0.625 5.265 4.640 0.000 0.000 0.210 141 D C 0.408 176.705 176.300 -0.004 0.000 1.277 141 D CA -0.099 53.911 54.000 0.016 0.000 1.121 141 D CB 0.901 41.714 40.800 0.022 0.000 1.192 141 D HN 0.665 nan 8.370 nan 0.000 0.602 142 I N 0.000 120.570 120.570 -0.000 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.297 61.300 -0.006 0.000 1.566 142 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494