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 2qag_1_A DATA FIRST_RESID 21 DATA SEQUENCE ANLPNQVHRK SVKKGFEFTL MVVGESGLGK STLINSLFLT DLXXXXXXXX DATA SEQUENCE XXXXXXXTVQ IEASTVEXXX XGVKLRLTVV DXXXXXXXXX XXXXXKTIIS DATA SEQUENCE YIDEQFERYL HDESGLNRRX IIDNRVHCCF YFISPFGHGL KPLDVAFMKA DATA SEQUENCE IHNXVNIVPV IAKADTLTLK ERERLKKRIL DEIEEHXIKI YHLPXXXXXX DATA SEQUENCE XXXFKEQTRL LKASIPFSVV GSNQLIXXXX XXVRGRLYPW GVVEVENPXH DATA SEQUENCE NDFLKLRTML ITHMQDLQEV TQDLHYENFR SERL 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.593 177.584 0.014 0.000 1.274 21 A CA 0.000 52.044 52.037 0.011 0.000 0.836 21 A CB 0.000 19.006 19.000 0.010 0.000 0.831 22 N N -0.155 118.555 118.700 0.016 0.000 2.227 22 N HA 0.134 4.874 4.740 0.000 0.000 0.196 22 N C 1.502 177.028 175.510 0.027 0.000 1.142 22 N CA 0.967 54.030 53.050 0.021 0.000 0.887 22 N CB 0.219 38.718 38.487 0.020 0.000 1.022 22 N HN 0.507 nan 8.380 nan 0.000 0.500 23 L N -0.564 120.672 121.223 0.021 0.000 2.275 23 L HA 0.219 4.559 4.340 0.000 0.000 0.215 23 L C -0.917 175.971 176.870 0.030 0.000 1.119 23 L CA 0.866 55.718 54.840 0.019 0.000 0.790 23 L CB -2.041 40.025 42.059 0.012 0.000 0.919 23 L HN -0.042 nan 8.230 nan 0.000 0.443 24 P HA -0.227 nan 4.420 nan 0.000 0.216 24 P C 1.406 178.765 177.300 0.098 0.000 1.150 24 P CA 1.775 64.905 63.100 0.050 0.000 0.837 24 P CB -0.208 31.513 31.700 0.034 0.000 0.786 25 N N 0.016 118.778 118.700 0.102 0.000 2.094 25 N HA -0.225 4.515 4.740 0.000 0.000 0.191 25 N C 1.823 177.415 175.510 0.137 0.000 1.023 25 N CA 1.602 54.763 53.050 0.184 0.000 0.857 25 N CB -0.106 38.450 38.487 0.116 0.000 1.013 25 N HN 0.042 nan 8.380 nan 0.000 0.426 26 Q N 0.064 119.884 119.800 0.034 0.000 2.391 26 Q HA 0.187 4.527 4.340 0.000 0.000 0.211 26 Q C 1.893 177.862 176.000 -0.052 0.000 0.908 26 Q CA 0.149 55.928 55.803 -0.039 0.000 0.920 26 Q CB 0.196 28.921 28.738 -0.021 0.000 1.056 26 Q HN 0.142 nan 8.270 nan 0.000 0.523 27 V N 1.397 121.308 119.914 -0.004 0.000 2.332 27 V HA -0.312 3.808 4.120 0.000 0.000 0.248 27 V C 2.408 178.505 176.094 0.005 0.000 1.055 27 V CA 2.327 64.630 62.300 0.005 0.000 1.038 27 V CB -0.966 30.874 31.823 0.029 0.000 0.651 27 V HN 0.645 nan 8.190 nan 0.000 0.450 28 H N 1.220 120.290 119.070 -0.001 0.000 2.293 28 H HA -0.174 4.382 4.556 0.000 0.000 0.300 28 H C 2.242 177.570 175.328 -0.000 0.000 1.082 28 H CA 2.088 58.135 56.048 -0.002 0.000 1.308 28 H CB -0.122 29.639 29.762 -0.002 0.000 1.375 28 H HN 0.347 nan 8.280 nan 0.000 0.495 29 R N 1.105 121.029 120.500 -0.960 0.000 2.328 29 R HA 0.027 4.368 4.340 0.000 0.000 0.207 29 R C 2.436 178.594 176.300 -0.238 0.000 1.056 29 R CA 1.529 57.217 56.100 -0.687 0.000 1.016 29 R CB -1.406 28.516 30.300 -0.629 0.000 0.872 29 R HN 0.786 nan 8.270 nan 0.000 0.471 30 K N -0.385 119.922 120.400 -0.155 0.000 2.243 30 K HA 0.121 4.441 4.320 0.000 0.000 0.201 30 K C 2.271 178.847 176.600 -0.040 0.000 1.051 30 K CA 1.203 57.443 56.287 -0.079 0.000 0.970 30 K CB -0.557 31.911 32.500 -0.052 0.000 0.755 30 K HN 0.458 nan 8.250 nan 0.000 0.465 31 S N 0.822 116.509 115.700 -0.022 0.000 2.507 31 S HA -0.043 4.427 4.470 0.000 0.000 0.235 31 S C 2.006 176.602 174.600 -0.007 0.000 0.988 31 S CA 0.910 59.109 58.200 -0.002 0.000 0.944 31 S CB -0.340 62.872 63.200 0.019 0.000 0.762 31 S HN 0.353 nan 8.310 nan 0.000 0.526 32 V N 1.967 121.866 119.914 -0.025 0.000 2.255 32 V HA -0.252 3.869 4.120 0.000 0.000 0.247 32 V C 2.443 178.526 176.094 -0.017 0.000 1.051 32 V CA 1.948 64.235 62.300 -0.021 0.000 1.018 32 V CB -0.474 31.320 31.823 -0.048 0.000 0.641 32 V HN 0.469 nan 8.190 nan 0.000 0.445 33 K N -0.521 119.865 120.400 -0.024 0.000 2.032 33 K HA -0.234 4.086 4.320 0.000 0.000 0.209 33 K C 2.328 178.921 176.600 -0.011 0.000 1.048 33 K CA 1.619 57.896 56.287 -0.017 0.000 0.927 33 K CB -0.062 32.427 32.500 -0.019 0.000 0.712 33 K HN 0.152 nan 8.250 nan 0.000 0.441 34 K N 0.051 120.446 120.400 -0.009 0.000 2.313 34 K HA 0.103 4.423 4.320 0.000 0.000 0.197 34 K C 0.740 177.341 176.600 0.002 0.000 1.061 34 K CA 0.501 56.786 56.287 -0.003 0.000 0.980 34 K CB 0.044 32.544 32.500 -0.000 0.000 0.888 34 K HN 0.255 nan 8.250 nan 0.000 0.502 35 G N -0.279 108.524 108.800 0.005 0.000 2.716 35 G HA2 0.338 4.298 3.960 0.000 0.000 0.251 35 G HA3 0.338 4.298 3.960 0.000 0.000 0.251 35 G C -0.267 174.636 174.900 0.004 0.000 1.224 35 G CA 0.026 45.133 45.100 0.012 0.000 0.891 35 G HN 0.108 nan 8.290 nan 0.000 0.561 36 F N -1.171 118.783 119.950 0.006 0.000 2.654 36 F HA 0.876 5.403 4.527 0.000 0.000 0.334 36 F C -0.034 175.776 175.800 0.016 0.000 1.078 36 F CA -0.872 57.143 58.000 0.024 0.000 0.986 36 F CB 1.414 40.440 39.000 0.043 0.000 1.362 36 F HN 0.706 nan 8.300 nan 0.000 0.498 37 E N 0.958 121.180 120.200 0.038 0.000 2.176 37 E HA 0.532 4.882 4.350 0.000 0.000 0.267 37 E C -2.399 174.194 176.600 -0.013 0.000 0.893 37 E CA -0.335 56.050 56.400 -0.027 0.000 0.761 37 E CB 1.779 31.437 29.700 -0.071 0.000 1.133 37 E HN 0.562 nan 8.360 nan 0.000 0.409 38 F N 3.118 122.905 119.950 -0.272 0.000 2.493 38 F HA 0.311 4.838 4.527 0.000 0.000 0.329 38 F C -0.319 175.246 175.800 -0.392 0.000 1.126 38 F CA -0.567 57.229 58.000 -0.340 0.000 0.937 38 F CB 1.930 40.848 39.000 -0.137 0.000 1.146 38 F HN 0.316 nan 8.300 nan 0.000 0.442 39 T N 6.978 120.962 114.554 -0.951 0.000 2.771 39 T HA 0.698 5.048 4.350 0.000 0.000 0.281 39 T C -0.994 173.153 174.700 -0.921 0.000 0.982 39 T CA -0.538 61.152 62.100 -0.684 0.000 0.978 39 T CB 0.672 69.281 68.868 -0.431 0.000 0.930 39 T HN 0.682 nan 8.240 nan 0.000 0.447 40 L N 2.406 123.270 121.223 -0.599 0.000 2.354 40 L HA 0.826 5.166 4.340 0.000 0.000 0.264 40 L C -0.676 176.087 176.870 -0.179 0.000 1.008 40 L CA -1.189 53.433 54.840 -0.364 0.000 0.819 40 L CB 2.239 44.177 42.059 -0.201 0.000 1.339 40 L HN 0.812 nan 8.230 nan 0.000 0.420 41 M N 3.167 122.717 119.600 -0.082 0.000 2.085 41 M HA 0.547 5.027 4.480 0.000 0.000 0.309 41 M C -1.568 174.739 176.300 0.011 0.000 0.947 41 M CA -0.683 54.602 55.300 -0.024 0.000 0.918 41 M CB 1.531 34.150 32.600 0.032 0.000 1.504 41 M HN 0.573 nan 8.290 nan 0.000 0.420 42 V N 6.050 125.945 119.914 -0.032 0.000 2.470 42 V HA 0.262 4.382 4.120 0.000 0.000 0.276 42 V C 0.011 176.075 176.094 -0.050 0.000 1.040 42 V CA -0.337 61.958 62.300 -0.009 0.000 1.008 42 V CB 0.918 32.676 31.823 -0.109 0.000 0.990 42 V HN 0.675 nan 8.190 nan 0.000 0.477 43 V N 3.816 123.682 119.914 -0.081 0.000 2.850 43 V HA 1.049 5.169 4.120 0.000 0.000 0.315 43 V C 0.526 176.416 176.094 -0.339 0.000 1.064 43 V CA 0.061 62.165 62.300 -0.326 0.000 0.979 43 V CB 1.606 32.947 31.823 -0.804 0.000 1.039 43 V HN 1.159 nan 8.190 nan 0.000 0.452 44 G N 1.510 110.078 108.800 -0.387 0.000 2.347 44 G HA2 0.255 4.215 3.960 0.000 0.000 0.303 44 G HA3 0.255 4.215 3.960 0.000 0.000 0.303 44 G C -1.377 173.427 174.900 -0.160 0.000 1.481 44 G CA -0.919 44.037 45.100 -0.241 0.000 0.914 44 G HN 0.598 nan 8.290 nan 0.000 0.638 45 E N 1.216 121.392 120.200 -0.040 0.000 2.029 45 E HA 0.343 4.693 4.350 0.000 0.000 0.276 45 E C 0.500 177.073 176.600 -0.045 0.000 1.163 45 E CA -0.050 56.342 56.400 -0.012 0.000 0.909 45 E CB 0.550 30.279 29.700 0.048 0.000 1.046 45 E HN 0.542 nan 8.360 nan 0.000 0.406 46 S N 2.217 117.882 115.700 -0.058 0.000 2.505 46 S HA 0.607 5.077 4.470 0.000 0.000 0.276 46 S C 0.780 175.359 174.600 -0.036 0.000 1.274 46 S CA -0.106 58.054 58.200 -0.066 0.000 1.053 46 S CB 1.484 64.644 63.200 -0.067 0.000 0.919 46 S HN 0.787 nan 8.310 nan 0.000 0.490 47 G N 2.021 110.799 108.800 -0.037 0.000 2.436 47 G HA2 -0.128 3.832 3.960 0.000 0.000 0.205 47 G HA3 -0.128 3.832 3.960 0.000 0.000 0.205 47 G C -0.269 174.596 174.900 -0.059 0.000 1.188 47 G CA -0.335 44.738 45.100 -0.045 0.000 1.267 47 G HN 1.083 nan 8.290 nan 0.000 0.536 48 L N 0.898 122.073 121.223 -0.080 0.000 3.066 48 L HA 0.655 4.995 4.340 0.000 0.000 0.265 48 L C 1.365 178.200 176.870 -0.059 0.000 1.232 48 L CA 0.545 55.348 54.840 -0.062 0.000 1.031 48 L CB 0.564 42.599 42.059 -0.040 0.000 1.379 48 L HN 2.216 nan 8.230 nan 0.000 0.563 49 G N 0.646 109.394 108.800 -0.086 0.000 2.248 49 G HA2 -0.270 3.690 3.960 0.000 0.000 0.252 49 G HA3 -0.270 3.690 3.960 0.000 0.000 0.252 49 G C 0.814 175.641 174.900 -0.121 0.000 1.085 49 G CA 0.489 45.544 45.100 -0.074 0.000 0.845 49 G HN 0.448 nan 8.290 nan 0.000 0.494 50 K N 0.378 120.628 120.400 -0.251 0.000 2.044 50 K HA -0.153 4.167 4.320 0.000 0.000 0.210 50 K C 2.819 179.296 176.600 -0.204 0.000 1.049 50 K CA 2.113 58.180 56.287 -0.365 0.000 0.927 50 K CB -0.226 31.971 32.500 -0.505 0.000 0.713 50 K HN 0.723 nan 8.250 nan 0.000 0.443 51 S N -0.606 115.006 115.700 -0.147 0.000 2.478 51 S HA -0.037 4.433 4.470 0.000 0.000 0.222 51 S C 2.037 176.595 174.600 -0.069 0.000 1.008 51 S CA 1.034 59.176 58.200 -0.097 0.000 0.928 51 S CB 0.180 63.336 63.200 -0.072 0.000 0.781 51 S HN 0.227 nan 8.310 nan 0.000 0.518 52 T N 1.731 116.247 114.554 -0.062 0.000 2.894 52 T HA 0.130 4.480 4.350 0.000 0.000 0.258 52 T C 1.669 176.349 174.700 -0.033 0.000 1.043 52 T CA 1.083 63.160 62.100 -0.037 0.000 1.141 52 T CB -0.569 68.284 68.868 -0.025 0.000 0.873 52 T HN 0.350 nan 8.240 nan 0.000 0.449 53 L N 0.799 122.004 121.223 -0.031 0.000 2.046 53 L HA 0.120 4.460 4.340 0.000 0.000 0.208 53 L C 2.183 178.990 176.870 -0.105 0.000 1.077 53 L CA 1.657 56.498 54.840 0.001 0.000 0.747 53 L CB -0.824 41.269 42.059 0.056 0.000 0.896 53 L HN 0.273 nan 8.230 nan 0.000 0.432 54 I N 0.440 120.870 120.570 -0.233 0.000 2.226 54 I HA -0.291 3.879 4.170 0.000 0.000 0.245 54 I C 2.092 177.832 176.117 -0.629 0.000 1.100 54 I CA 1.416 62.340 61.300 -0.628 0.000 1.374 54 I CB -0.551 37.170 38.000 -0.465 0.000 1.057 54 I HN 0.416 nan 8.210 nan 0.000 0.413 55 N N -0.549 118.051 118.700 -0.168 0.000 2.223 55 N HA -0.147 4.593 4.740 0.000 0.000 0.185 55 N C 1.933 177.479 175.510 0.059 0.000 1.016 55 N CA 1.451 54.522 53.050 0.034 0.000 0.863 55 N CB -0.274 38.236 38.487 0.039 0.000 0.983 55 N HN 0.286 nan 8.380 nan 0.000 0.429 56 S N -0.207 115.501 115.700 0.014 0.000 2.492 56 S HA 0.172 4.642 4.470 0.000 0.000 0.218 56 S C 1.568 176.294 174.600 0.210 0.000 1.016 56 S CA -0.381 57.872 58.200 0.088 0.000 0.916 56 S CB 0.013 63.238 63.200 0.041 0.000 0.791 56 S HN 0.053 nan 8.310 nan 0.000 0.513 57 L N 0.987 122.269 121.223 0.098 0.000 2.127 57 L HA 0.079 4.419 4.340 0.000 0.000 0.211 57 L C 0.977 177.959 176.870 0.187 0.000 1.089 57 L CA 1.881 56.709 54.840 -0.019 0.000 0.757 57 L CB -0.663 41.167 42.059 -0.380 0.000 0.899 57 L HN 0.347 nan 8.230 nan 0.000 0.434 58 F N -2.108 117.884 119.950 0.071 0.000 2.706 58 F HA 0.279 4.806 4.527 0.000 0.000 0.308 58 F C 1.294 177.115 175.800 0.035 0.000 1.095 58 F CA -0.995 57.027 58.000 0.036 0.000 1.244 58 F CB -0.518 38.494 39.000 0.020 0.000 1.063 58 F HN -0.125 nan 8.300 nan 0.000 0.582 59 L N 1.396 122.748 121.223 0.216 0.000 3.936 59 L HA -0.296 4.044 4.340 0.000 0.000 0.453 59 L C -0.087 176.854 176.870 0.117 0.000 1.158 59 L CA 1.495 56.413 54.840 0.130 0.000 0.831 59 L CB -1.472 40.646 42.059 0.098 0.000 1.746 59 L HN 0.427 nan 8.230 nan 0.000 0.912 60 T N -1.611 113.035 114.554 0.153 0.000 2.648 60 T HA 0.515 4.865 4.350 0.000 0.000 0.300 60 T C -1.863 172.924 174.700 0.144 0.000 1.751 60 T CA -0.028 62.140 62.100 0.113 0.000 0.959 60 T CB 0.925 69.839 68.868 0.078 0.000 1.888 60 T HN 0.677 nan 8.240 nan 0.000 0.480 61 D N -0.403 120.055 120.400 0.097 0.000 2.579 61 D HA 0.763 5.403 4.640 0.000 0.000 0.257 61 D C -0.989 175.339 176.300 0.048 0.000 1.176 61 D CA -0.696 53.341 54.000 0.062 0.000 0.914 61 D CB 1.104 41.925 40.800 0.036 0.000 1.431 61 D HN 0.681 nan 8.370 nan 0.000 0.454 79 V N 0.928 120.901 119.914 0.098 0.000 3.160 79 V HA 0.936 5.056 4.120 0.000 0.000 0.310 79 V C -1.722 174.388 176.094 0.026 0.000 1.181 79 V CA -0.383 61.964 62.300 0.079 0.000 1.047 79 V CB 2.329 34.244 31.823 0.153 0.000 1.068 79 V HN 0.471 nan 8.190 nan 0.000 0.441 80 Q N 1.524 121.327 119.800 0.005 0.000 2.615 80 Q HA 0.648 4.988 4.340 0.000 0.000 0.298 80 Q C -1.596 174.385 176.000 -0.031 0.000 1.023 80 Q CA -0.400 55.391 55.803 -0.021 0.000 0.768 80 Q CB 2.229 30.956 28.738 -0.019 0.000 1.500 80 Q HN 0.875 nan 8.270 nan 0.000 0.441 81 I N -1.965 118.579 120.570 -0.043 0.000 2.686 81 I HA 0.613 4.783 4.170 0.000 0.000 0.295 81 I C -0.931 175.155 176.117 -0.052 0.000 1.114 81 I CA -0.570 60.696 61.300 -0.056 0.000 1.038 81 I CB 2.289 40.244 38.000 -0.074 0.000 1.238 81 I HN 0.247 nan 8.210 nan 0.000 0.420 82 E N 4.799 124.963 120.200 -0.060 0.000 2.316 82 E HA 0.710 5.060 4.350 0.000 0.000 0.254 82 E C -1.339 175.212 176.600 -0.082 0.000 0.902 82 E CA -0.717 55.649 56.400 -0.056 0.000 0.801 82 E CB 1.970 31.651 29.700 -0.032 0.000 1.270 82 E HN 0.911 nan 8.360 nan 0.000 0.414 83 A N 2.023 124.796 122.820 -0.078 0.000 2.353 83 A HA 0.774 5.094 4.320 0.000 0.000 0.299 83 A C -0.347 177.190 177.584 -0.079 0.000 1.089 83 A CA -0.529 51.454 52.037 -0.090 0.000 0.736 83 A CB 1.035 19.983 19.000 -0.087 0.000 1.195 83 A HN 0.705 nan 8.150 nan 0.000 0.447 84 S N 0.657 116.302 115.700 -0.092 0.000 2.633 84 S HA 0.799 5.269 4.470 0.000 0.000 0.271 84 S C -0.735 173.806 174.600 -0.098 0.000 1.112 84 S CA 0.026 58.178 58.200 -0.080 0.000 0.828 84 S CB 1.227 64.388 63.200 -0.066 0.000 1.086 84 S HN 2.066 nan 8.310 nan 0.000 0.461 85 T N -0.197 114.310 114.554 -0.078 0.000 2.853 85 T HA 0.755 5.105 4.350 0.000 0.000 0.311 85 T C -1.792 172.875 174.700 -0.055 0.000 1.307 85 T CA -0.229 61.828 62.100 -0.072 0.000 1.019 85 T CB 1.295 70.129 68.868 -0.057 0.000 1.264 85 T HN 1.832 nan 8.240 nan 0.000 0.497 86 V N 1.294 121.178 119.914 -0.049 0.000 3.242 86 V HA 0.563 4.683 4.120 0.000 0.000 0.298 86 V C 0.183 176.263 176.094 -0.024 0.000 1.352 86 V CA -1.288 60.993 62.300 -0.033 0.000 1.052 86 V CB 1.724 33.525 31.823 -0.036 0.000 1.101 86 V HN 0.979 nan 8.190 nan 0.000 0.446 93 V N -1.266 118.631 119.914 -0.029 0.000 3.147 93 V HA 0.862 4.982 4.120 0.000 0.000 0.299 93 V C -0.528 175.535 176.094 -0.053 0.000 1.302 93 V CA 0.019 62.297 62.300 -0.035 0.000 1.015 93 V CB 1.858 33.656 31.823 -0.042 0.000 1.086 93 V HN 1.692 nan 8.190 nan 0.000 0.437 94 K N 4.193 124.561 120.400 -0.054 0.000 2.159 94 K HA 0.883 5.203 4.320 0.000 0.000 0.266 94 K C -1.183 175.358 176.600 -0.098 0.000 0.975 94 K CA -0.356 55.886 56.287 -0.073 0.000 0.865 94 K CB 1.567 34.027 32.500 -0.066 0.000 1.087 94 K HN 0.734 nan 8.250 nan 0.000 0.446 95 L N 2.323 123.472 121.223 -0.125 0.000 2.319 95 L HA 0.673 5.013 4.340 0.000 0.000 0.281 95 L C 0.515 177.292 176.870 -0.154 0.000 1.005 95 L CA -1.028 53.718 54.840 -0.157 0.000 0.828 95 L CB 1.786 43.710 42.059 -0.224 0.000 1.227 95 L HN 0.948 nan 8.230 nan 0.000 0.415 96 R N 4.886 125.276 120.500 -0.182 0.000 2.288 96 R HA 0.755 5.095 4.340 0.000 0.000 0.326 96 R C -1.472 174.710 176.300 -0.197 0.000 0.959 96 R CA -0.376 55.619 56.100 -0.176 0.000 0.834 96 R CB 1.338 31.530 30.300 -0.179 0.000 1.157 96 R HN 0.635 nan 8.270 nan 0.000 0.470 97 L N 2.123 123.258 121.223 -0.147 0.000 2.491 97 L HA 0.619 4.960 4.340 0.000 0.000 0.267 97 L C -0.188 176.632 176.870 -0.083 0.000 0.971 97 L CA -0.385 54.379 54.840 -0.127 0.000 0.857 97 L CB 2.730 44.735 42.059 -0.090 0.000 1.226 97 L HN 0.801 nan 8.230 nan 0.000 0.408 98 T N 3.309 117.814 114.554 -0.081 0.000 2.795 98 T HA 0.679 5.029 4.350 0.000 0.000 0.282 98 T C -0.517 174.162 174.700 -0.035 0.000 0.980 98 T CA -0.439 61.631 62.100 -0.050 0.000 1.012 98 T CB 1.343 70.192 68.868 -0.032 0.000 0.936 98 T HN 0.300 nan 8.240 nan 0.000 0.457 99 V N 4.951 124.848 119.914 -0.028 0.000 2.532 99 V HA 0.404 4.524 4.120 0.000 0.000 0.295 99 V C 0.357 176.447 176.094 -0.008 0.000 1.041 99 V CA -0.914 61.364 62.300 -0.036 0.000 0.926 99 V CB 1.844 33.636 31.823 -0.052 0.000 0.992 99 V HN 0.882 nan 8.190 nan 0.000 0.457 100 V N 3.467 123.374 119.914 -0.012 0.000 2.529 100 V HA 0.403 4.523 4.120 0.000 0.000 0.292 100 V C 0.582 176.663 176.094 -0.021 0.000 1.028 100 V CA 0.793 63.096 62.300 0.006 0.000 1.074 100 V CB 0.484 32.304 31.823 -0.005 0.000 0.958 100 V HN 1.140 nan 8.190 nan 0.000 0.481 117 T N -1.097 113.352 114.554 -0.175 0.000 2.929 117 T HA -0.036 4.314 4.350 0.000 0.000 0.271 117 T C 2.097 176.527 174.700 -0.449 0.000 1.085 117 T CA 3.005 64.950 62.100 -0.258 0.000 1.125 117 T CB -0.643 68.100 68.868 -0.208 0.000 0.874 117 T HN 1.173 nan 8.240 nan 0.000 0.494 118 I N 0.192 120.575 120.570 -0.311 0.000 2.617 118 I HA 0.386 4.556 4.170 0.000 0.000 0.256 118 I C 2.472 178.466 176.117 -0.206 0.000 1.167 118 I CA 0.795 61.925 61.300 -0.284 0.000 1.469 118 I CB -0.925 37.056 38.000 -0.032 0.000 1.098 118 I HN 0.488 nan 8.210 nan 0.000 0.436 119 I N 0.424 120.911 120.570 -0.139 0.000 2.916 119 I HA -0.221 3.949 4.170 0.000 0.000 0.267 119 I C 2.825 178.931 176.117 -0.018 0.000 1.263 119 I CA 1.511 62.794 61.300 -0.029 0.000 1.471 119 I CB -0.100 37.890 38.000 -0.015 0.000 1.089 119 I HN 0.566 nan 8.210 nan 0.000 0.468 120 S N 0.873 116.495 115.700 -0.131 0.000 2.359 120 S HA -0.234 4.236 4.470 0.000 0.000 0.224 120 S C 2.054 176.724 174.600 0.116 0.000 1.035 120 S CA 1.636 59.804 58.200 -0.053 0.000 1.018 120 S CB -0.199 62.904 63.200 -0.162 0.000 0.876 120 S HN 0.403 nan 8.310 nan 0.000 0.448 121 Y N 1.713 122.030 120.300 0.030 0.000 2.337 121 Y HA 0.171 4.721 4.550 0.000 0.000 0.293 121 Y C 2.277 178.164 175.900 -0.022 0.000 1.123 121 Y CA 0.010 58.109 58.100 -0.001 0.000 1.201 121 Y CB -1.150 37.305 38.460 -0.009 0.000 1.011 121 Y HN 0.490 nan 8.280 nan 0.000 0.545 122 I N -0.443 120.228 120.570 0.169 0.000 2.226 122 I HA -0.242 3.928 4.170 0.000 0.000 0.245 122 I C 1.930 178.129 176.117 0.138 0.000 1.100 122 I CA 2.507 63.859 61.300 0.086 0.000 1.374 122 I CB -0.162 38.004 38.000 0.277 0.000 1.057 122 I HN -0.005 nan 8.210 nan 0.000 0.413 123 D N 0.362 120.933 120.400 0.284 0.000 2.333 123 D HA -0.171 4.469 4.640 0.000 0.000 0.208 123 D C 2.026 178.446 176.300 0.200 0.000 0.984 123 D CA 0.701 54.909 54.000 0.347 0.000 0.873 123 D CB 0.008 40.962 40.800 0.256 0.000 0.935 123 D HN 0.571 nan 8.370 nan 0.000 0.521 124 E N -0.100 120.185 120.200 0.141 0.000 2.160 124 E HA -0.212 4.138 4.350 0.000 0.000 0.195 124 E C 1.621 178.228 176.600 0.011 0.000 0.991 124 E CA 1.403 57.855 56.400 0.087 0.000 0.810 124 E CB -0.045 29.725 29.700 0.117 0.000 0.742 124 E HN 0.212 nan 8.360 nan 0.000 0.466 125 Q N -1.023 118.733 119.800 -0.073 0.000 2.339 125 Q HA 0.068 4.408 4.340 0.000 0.000 0.205 125 Q C 1.791 177.621 176.000 -0.284 0.000 0.925 125 Q CA 0.649 56.314 55.803 -0.229 0.000 0.898 125 Q CB -0.038 28.475 28.738 -0.375 0.000 1.013 125 Q HN 0.431 nan 8.270 nan 0.000 0.504 126 F N 0.896 120.859 119.950 0.021 0.000 2.615 126 F HA -0.024 4.503 4.527 0.000 0.000 0.297 126 F C 2.222 178.086 175.800 0.107 0.000 1.124 126 F CA 0.313 58.335 58.000 0.037 0.000 1.451 126 F CB 0.275 39.363 39.000 0.147 0.000 1.103 126 F HN 0.077 nan 8.300 nan 0.000 0.569 127 E N 1.060 121.392 120.200 0.221 0.000 2.077 127 E HA -0.214 4.136 4.350 0.000 0.000 0.193 127 E C 2.523 179.203 176.600 0.135 0.000 0.989 127 E CA 2.045 58.545 56.400 0.166 0.000 0.800 127 E CB -0.005 29.759 29.700 0.107 0.000 0.746 127 E HN 0.300 nan 8.360 nan 0.000 0.452 128 R N -1.109 119.423 120.500 0.052 0.000 2.175 128 R HA 0.080 4.420 4.340 0.000 0.000 0.202 128 R C 2.595 178.915 176.300 0.033 0.000 1.018 128 R CA 1.258 57.377 56.100 0.032 0.000 1.029 128 R CB -1.888 28.388 30.300 -0.039 0.000 0.959 128 R HN 0.391 nan 8.270 nan 0.000 0.480 129 Y N 0.562 120.837 120.300 -0.042 0.000 2.003 129 Y HA -0.182 4.368 4.550 0.000 0.000 0.261 129 Y C 2.390 178.319 175.900 0.049 0.000 1.211 129 Y CA 2.515 60.563 58.100 -0.086 0.000 1.098 129 Y CB -0.973 37.267 38.460 -0.367 0.000 0.925 129 Y HN 0.344 nan 8.280 nan 0.000 0.498 130 L N -1.381 119.936 121.223 0.157 0.000 2.585 130 L HA 0.121 4.461 4.340 0.000 0.000 0.226 130 L C 2.316 179.295 176.870 0.182 0.000 1.113 130 L CA 1.298 56.300 54.840 0.269 0.000 0.876 130 L CB -0.363 41.984 42.059 0.481 0.000 1.072 130 L HN 0.715 nan 8.230 nan 0.000 0.468 131 H N -0.271 118.849 119.070 0.082 0.000 2.293 131 H HA -0.170 4.386 4.556 0.000 0.000 0.300 131 H C 1.478 176.831 175.328 0.042 0.000 1.082 131 H CA 2.346 58.426 56.048 0.053 0.000 1.308 131 H CB 0.207 29.991 29.762 0.036 0.000 1.375 131 H HN 0.282 nan 8.280 nan 0.000 0.495 132 D N -0.488 119.984 120.400 0.120 0.000 2.317 132 D HA -0.043 4.597 4.640 0.000 0.000 0.211 132 D C 2.221 178.525 176.300 0.006 0.000 0.966 132 D CA 1.122 55.155 54.000 0.054 0.000 0.876 132 D CB -0.149 40.716 40.800 0.108 0.000 0.927 132 D HN 0.792 nan 8.370 nan 0.000 0.519 133 E N 0.629 120.847 120.200 0.031 0.000 2.076 133 E HA -0.039 4.311 4.350 0.000 0.000 0.190 133 E C 1.372 177.979 176.600 0.012 0.000 0.979 133 E CA 0.632 57.058 56.400 0.042 0.000 0.807 133 E CB -0.703 29.056 29.700 0.097 0.000 0.761 133 E HN 0.237 nan 8.360 nan 0.000 0.454 134 S N 0.187 115.879 115.700 -0.013 0.000 4.117 134 S HA 0.476 4.946 4.470 0.000 0.000 0.191 134 S C 1.258 175.792 174.600 -0.110 0.000 1.308 134 S CA 0.108 58.275 58.200 -0.054 0.000 0.906 134 S CB -0.347 62.815 63.200 -0.063 0.000 1.565 134 S HN 1.246 nan 8.310 nan 0.000 0.439 135 G N -0.485 108.275 108.800 -0.066 0.000 2.336 135 G HA2 -0.213 3.747 3.960 0.000 0.000 0.194 135 G HA3 -0.213 3.747 3.960 0.000 0.000 0.194 135 G C 1.051 175.939 174.900 -0.020 0.000 0.999 135 G CA -0.012 45.072 45.100 -0.027 0.000 0.669 135 G HN 0.879 nan 8.290 nan 0.000 0.482 136 L N 0.020 121.225 121.223 -0.030 0.000 1.978 136 L HA 0.304 4.644 4.340 0.000 0.000 0.218 136 L C 1.122 177.989 176.870 -0.004 0.000 1.075 136 L CA 2.946 57.776 54.840 -0.016 0.000 0.767 136 L CB -1.203 40.846 42.059 -0.017 0.000 0.890 136 L HN 0.609 nan 8.230 nan 0.000 0.434 137 N N -2.450 116.251 118.700 0.001 0.000 2.329 137 N HA 0.787 5.527 4.740 0.000 0.000 0.282 137 N C -0.628 174.890 175.510 0.014 0.000 1.198 137 N CA 0.255 53.310 53.050 0.008 0.000 0.790 137 N CB 1.615 40.109 38.487 0.012 0.000 1.579 137 N HN 0.771 nan 8.380 nan 0.000 0.475 138 R N -0.463 120.044 120.500 0.012 0.000 2.508 138 R HA 0.873 5.213 4.340 0.000 0.000 0.283 138 R C -0.441 175.864 176.300 0.009 0.000 1.120 138 R CA -0.562 55.546 56.100 0.013 0.000 0.958 138 R CB -0.349 29.959 30.300 0.013 0.000 1.215 138 R HN 0.801 nan 8.270 nan 0.000 0.427 142 I N -0.154 120.410 120.570 -0.009 0.000 2.934 142 I HA 0.855 5.025 4.170 0.000 0.000 0.306 142 I C -1.951 174.149 176.117 -0.029 0.000 1.110 142 I CA -0.357 60.929 61.300 -0.022 0.000 1.019 142 I CB 2.261 40.239 38.000 -0.037 0.000 1.227 142 I HN 0.777 nan 8.210 nan 0.000 0.434 143 D N 2.825 123.203 120.400 -0.036 0.000 2.619 143 D HA 0.248 4.888 4.640 0.000 0.000 0.241 143 D C -1.358 174.891 176.300 -0.085 0.000 1.087 143 D CA -0.611 53.349 54.000 -0.067 0.000 0.851 143 D CB 1.686 42.445 40.800 -0.069 0.000 1.474 143 D HN 0.628 nan 8.370 nan 0.000 0.478 144 N N 2.342 120.967 118.700 -0.124 0.000 3.034 144 N HA 0.150 4.890 4.740 0.000 0.000 0.265 144 N C -0.231 175.150 175.510 -0.216 0.000 1.166 144 N CA -0.300 52.657 53.050 -0.156 0.000 1.081 144 N CB 0.680 39.074 38.487 -0.154 0.000 1.378 144 N HN 0.159 nan 8.380 nan 0.000 0.520 145 R N -0.114 120.288 120.500 -0.163 0.000 2.500 145 R HA 0.303 4.643 4.340 0.000 0.000 0.275 145 R C 0.126 176.376 176.300 -0.083 0.000 1.051 145 R CA -0.502 55.447 56.100 -0.252 0.000 1.088 145 R CB 1.023 31.258 30.300 -0.109 0.000 1.063 145 R HN 0.091 nan 8.270 nan 0.000 0.511 146 V N 3.488 123.317 119.914 -0.140 0.000 2.326 146 V HA 0.044 4.164 4.120 0.000 0.000 0.249 146 V C 0.626 176.760 176.094 0.068 0.000 1.114 146 V CA -0.102 62.193 62.300 -0.009 0.000 1.028 146 V CB 0.214 32.080 31.823 0.072 0.000 1.170 146 V HN 0.749 nan 8.190 nan 0.000 0.494 147 H N 2.036 120.942 119.070 -0.274 0.000 2.423 147 H HA 0.063 4.619 4.556 0.000 0.000 0.297 147 H C 1.049 176.313 175.328 -0.106 0.000 1.075 147 H CA 1.252 57.143 56.048 -0.262 0.000 1.342 147 H CB 0.311 29.687 29.762 -0.643 0.000 1.395 147 H HN 0.826 nan 8.280 nan 0.000 0.530 148 C N -2.064 117.200 119.300 -0.062 0.000 3.340 148 C HA 0.676 5.136 4.460 0.000 0.000 0.333 148 C C -0.345 174.738 174.990 0.155 0.000 1.464 148 C CA -0.976 58.142 59.018 0.166 0.000 1.337 148 C CB 1.293 29.259 27.740 0.377 0.000 1.740 148 C HN 0.477 nan 8.230 nan 0.000 0.450 149 C N 1.640 121.098 119.300 0.263 0.000 2.562 149 C HA 0.903 5.363 4.460 0.000 0.000 0.332 149 C C -0.945 174.409 174.990 0.606 0.000 1.201 149 C CA -0.431 58.772 59.018 0.309 0.000 1.803 149 C CB 0.794 28.687 27.740 0.254 0.000 2.328 149 C HN 0.761 nan 8.230 nan 0.000 0.500 150 F N 2.306 122.356 119.950 0.166 0.000 2.432 150 F HA 0.576 5.103 4.527 0.000 0.000 0.329 150 F C -0.174 175.745 175.800 0.197 0.000 1.076 150 F CA -0.994 57.100 58.000 0.157 0.000 1.018 150 F CB 0.780 39.959 39.000 0.299 0.000 1.201 150 F HN 0.709 nan 8.300 nan 0.000 0.489 151 Y N 1.161 121.499 120.300 0.062 0.000 2.457 151 Y HA 0.541 5.091 4.550 0.000 0.000 0.343 151 Y C -1.800 174.024 175.900 -0.126 0.000 0.994 151 Y CA -1.170 56.966 58.100 0.061 0.000 1.031 151 Y CB 1.611 40.032 38.460 -0.066 0.000 1.246 151 Y HN 0.358 nan 8.280 nan 0.000 0.449 152 F N 6.957 127.256 119.950 0.582 0.000 2.434 152 F HA 0.378 4.905 4.527 0.000 0.000 0.355 152 F C 0.009 175.965 175.800 0.259 0.000 1.115 152 F CA -1.239 56.917 58.000 0.261 0.000 1.010 152 F CB 0.611 39.671 39.000 0.100 0.000 1.234 152 F HN 0.212 nan 8.300 nan 0.000 0.439 153 I N -0.274 120.428 120.570 0.220 0.000 3.378 153 I HA 0.307 4.477 4.170 0.000 0.000 0.284 153 I C 0.763 176.955 176.117 0.125 0.000 1.157 153 I CA -0.572 60.806 61.300 0.130 0.000 1.193 153 I CB 0.186 38.199 38.000 0.022 0.000 1.461 153 I HN 0.534 nan 8.210 nan 0.000 0.674 154 S N 2.239 117.988 115.700 0.082 0.000 2.593 154 S HA 0.240 4.710 4.470 0.000 0.000 0.269 154 S C -1.219 173.385 174.600 0.005 0.000 1.334 154 S CA -0.773 57.442 58.200 0.025 0.000 1.015 154 S CB 0.768 63.991 63.200 0.038 0.000 0.912 154 S HN 0.647 nan 8.310 nan 0.000 0.541 155 P HA -0.070 nan 4.420 nan 0.000 0.215 155 P C 0.286 177.673 177.300 0.144 0.000 1.157 155 P CA 1.289 64.329 63.100 -0.099 0.000 0.874 155 P CB -0.106 31.288 31.700 -0.511 0.000 0.790 156 F N -1.069 118.924 119.950 0.070 0.000 2.461 156 F HA 0.554 5.081 4.527 0.000 0.000 0.337 156 F C 1.817 177.650 175.800 0.055 0.000 1.079 156 F CA -1.187 56.844 58.000 0.052 0.000 1.032 156 F CB -1.225 37.797 39.000 0.036 0.000 1.327 156 F HN 0.061 nan 8.300 nan 0.000 0.491 157 G N 1.467 110.414 108.800 0.245 0.000 2.412 157 G HA2 -0.209 3.751 3.960 0.000 0.000 0.297 157 G HA3 -0.209 3.751 3.960 0.000 0.000 0.297 157 G C 0.078 175.113 174.900 0.224 0.000 0.965 157 G CA 1.321 46.489 45.100 0.114 0.000 1.134 157 G HN 0.976 nan 8.290 nan 0.000 0.511 158 H N -1.992 117.137 119.070 0.099 0.000 1.461 158 H HA -0.129 4.427 4.556 0.000 0.000 0.090 158 H C 1.851 177.210 175.328 0.051 0.000 0.630 158 H CA 1.809 57.895 56.048 0.063 0.000 1.900 158 H CB -1.385 28.407 29.762 0.049 0.000 2.256 158 H HN 1.429 nan 8.280 nan 0.000 0.961 159 G N 1.260 110.153 108.800 0.154 0.000 2.479 159 G HA2 0.414 4.374 3.960 0.000 0.000 0.275 159 G HA3 0.414 4.374 3.960 0.000 0.000 0.275 159 G C -0.292 174.641 174.900 0.055 0.000 1.421 159 G CA 0.149 45.274 45.100 0.042 0.000 1.059 159 G HN 0.548 nan 8.290 nan 0.000 0.535 160 L N -1.056 120.184 121.223 0.028 0.000 2.346 160 L HA 0.535 4.875 4.340 0.000 0.000 0.274 160 L C -0.182 176.703 176.870 0.025 0.000 1.007 160 L CA -0.744 54.105 54.840 0.013 0.000 0.818 160 L CB 1.975 44.020 42.059 -0.025 0.000 1.284 160 L HN 0.380 nan 8.230 nan 0.000 0.424 161 K N 5.086 125.504 120.400 0.028 0.000 2.172 161 K HA 0.323 4.643 4.320 0.000 0.000 0.276 161 K C -1.679 174.965 176.600 0.073 0.000 1.013 161 K CA -1.550 54.775 56.287 0.064 0.000 0.913 161 K CB 1.270 33.825 32.500 0.091 0.000 1.055 161 K HN 0.331 nan 8.250 nan 0.000 0.461 162 P HA -0.267 nan 4.420 nan 0.000 0.217 162 P C 1.161 178.530 177.300 0.115 0.000 1.151 162 P CA 1.136 64.287 63.100 0.085 0.000 0.849 162 P CB 0.216 31.960 31.700 0.073 0.000 0.787 163 L N 0.596 121.903 121.223 0.140 0.000 1.994 163 L HA -0.174 4.166 4.340 0.000 0.000 0.208 163 L C 1.701 178.760 176.870 0.315 0.000 1.071 163 L CA 2.474 57.444 54.840 0.218 0.000 0.745 163 L CB -1.423 40.775 42.059 0.231 0.000 0.892 163 L HN -0.050 nan 8.230 nan 0.000 0.431 164 D N -0.742 119.779 120.400 0.202 0.000 2.123 164 D HA -0.180 4.460 4.640 0.000 0.000 0.196 164 D C 2.291 178.595 176.300 0.007 0.000 0.992 164 D CA 0.961 54.958 54.000 -0.004 0.000 0.833 164 D CB -0.516 40.151 40.800 -0.223 0.000 0.954 164 D HN 0.154 nan 8.370 nan 0.000 0.455 165 V N 0.695 120.643 119.914 0.058 0.000 2.252 165 V HA -0.262 3.858 4.120 0.000 0.000 0.249 165 V C 2.168 178.352 176.094 0.150 0.000 1.056 165 V CA 2.282 64.642 62.300 0.100 0.000 1.022 165 V CB -0.492 31.435 31.823 0.174 0.000 0.641 165 V HN 0.322 nan 8.190 nan 0.000 0.445 166 A N -2.679 120.245 122.820 0.173 0.000 2.195 166 A HA 0.105 4.425 4.320 0.000 0.000 0.210 166 A C 1.913 179.586 177.584 0.147 0.000 1.165 166 A CA 0.288 52.407 52.037 0.137 0.000 0.806 166 A CB -0.457 18.597 19.000 0.090 0.000 0.847 166 A HN 0.496 nan 8.150 nan 0.000 0.482 167 F N -0.039 120.000 119.950 0.149 0.000 2.075 167 F HA -0.176 4.351 4.527 0.000 0.000 0.297 167 F C 2.430 178.338 175.800 0.179 0.000 1.113 167 F CA 1.885 60.022 58.000 0.228 0.000 1.218 167 F CB -0.023 39.300 39.000 0.538 0.000 0.984 167 F HN 0.129 nan 8.300 nan 0.000 0.472 168 M N -0.321 119.478 119.600 0.332 0.000 2.492 168 M HA -0.124 4.356 4.480 0.000 0.000 0.262 168 M C 2.089 178.382 176.300 -0.011 0.000 1.090 168 M CA 0.867 56.251 55.300 0.140 0.000 1.110 168 M CB -0.214 32.324 32.600 -0.104 0.000 1.407 168 M HN 0.106 nan 8.290 nan 0.000 0.470 169 K N 1.162 121.539 120.400 -0.038 0.000 1.984 169 K HA -0.080 4.240 4.320 0.000 0.000 0.209 169 K C 1.547 177.993 176.600 -0.256 0.000 1.046 169 K CA 1.694 57.891 56.287 -0.150 0.000 0.934 169 K CB -0.032 32.513 32.500 0.075 0.000 0.717 169 K HN 0.217 nan 8.250 nan 0.000 0.438 170 A N 0.720 123.525 122.820 -0.026 0.000 2.308 170 A HA 0.179 4.499 4.320 0.000 0.000 0.217 170 A C 1.601 179.285 177.584 0.165 0.000 1.216 170 A CA -0.187 51.870 52.037 0.034 0.000 0.864 170 A CB -0.245 18.763 19.000 0.013 0.000 0.902 170 A HN 0.523 nan 8.150 nan 0.000 0.499 171 I N -0.426 120.288 120.570 0.240 0.000 3.860 171 I HA 0.009 4.179 4.170 0.000 0.000 0.319 171 I C 1.549 177.874 176.117 0.348 0.000 1.279 171 I CA 0.356 61.839 61.300 0.305 0.000 1.220 171 I CB 0.045 38.306 38.000 0.434 0.000 1.027 171 I HN 0.547 nan 8.210 nan 0.000 0.428 172 H N -0.615 118.534 119.070 0.132 0.000 2.524 172 H HA 0.354 4.910 4.556 0.000 0.000 0.280 172 H C -0.448 174.941 175.328 0.101 0.000 1.018 172 H CA -0.436 55.687 56.048 0.126 0.000 1.165 172 H CB -1.051 28.767 29.762 0.094 0.000 1.411 172 H HN 0.376 nan 8.280 nan 0.000 0.569 176 N N 0.545 119.375 118.700 0.215 0.000 2.690 176 N HA 0.587 5.327 4.740 0.000 0.000 0.255 176 N C -1.599 174.043 175.510 0.220 0.000 1.195 176 N CA -0.285 52.891 53.050 0.210 0.000 0.790 176 N CB 1.161 39.753 38.487 0.175 0.000 1.216 176 N HN 0.371 nan 8.380 nan 0.000 0.528 177 I N 1.593 122.299 120.570 0.227 0.000 2.395 177 I HA 0.161 4.331 4.170 0.000 0.000 0.289 177 I C 0.287 176.474 176.117 0.117 0.000 1.023 177 I CA -0.622 60.800 61.300 0.204 0.000 1.350 177 I CB 1.232 39.347 38.000 0.193 0.000 1.409 177 I HN 0.049 nan 8.210 nan 0.000 0.507 178 V N 8.329 128.248 119.914 0.009 0.000 2.304 178 V HA 0.290 4.410 4.120 0.000 0.000 0.269 178 V C -1.919 174.025 176.094 -0.250 0.000 1.036 178 V CA -1.726 60.456 62.300 -0.197 0.000 0.840 178 V CB 0.338 31.841 31.823 -0.532 0.000 1.036 178 V HN 0.633 nan 8.190 nan 0.000 0.466 179 P HA 0.149 nan 4.420 nan 0.000 0.269 179 P C -0.435 176.697 177.300 -0.280 0.000 1.211 179 P CA 0.519 63.514 63.100 -0.176 0.000 0.781 179 P CB 1.753 33.376 31.700 -0.128 0.000 0.877 180 V N 1.767 121.466 119.914 -0.359 0.000 3.278 180 V HA 0.495 4.615 4.120 0.000 0.000 0.288 180 V C -1.683 174.292 176.094 -0.198 0.000 1.514 180 V CA -0.867 61.232 62.300 -0.335 0.000 1.051 180 V CB 2.056 33.480 31.823 -0.666 0.000 1.163 180 V HN 0.278 nan 8.190 nan 0.000 0.458 181 I N 3.701 124.237 120.570 -0.057 0.000 2.389 181 I HA 0.841 5.011 4.170 0.000 0.000 0.288 181 I C 0.390 176.559 176.117 0.087 0.000 0.999 181 I CA -0.209 61.112 61.300 0.036 0.000 1.129 181 I CB 1.632 39.663 38.000 0.051 0.000 1.288 181 I HN 0.848 nan 8.210 nan 0.000 0.444 182 A N 4.533 127.444 122.820 0.152 0.000 2.293 182 A HA 0.693 5.013 4.320 0.000 0.000 0.302 182 A C 0.441 178.061 177.584 0.060 0.000 1.119 182 A CA -0.613 51.510 52.037 0.144 0.000 0.823 182 A CB 0.455 19.571 19.000 0.193 0.000 1.097 182 A HN 0.771 nan 8.150 nan 0.000 0.491 183 K N -0.843 119.593 120.400 0.061 0.000 3.244 183 K HA -0.176 4.144 4.320 0.000 0.000 0.270 183 K C 0.291 176.924 176.600 0.055 0.000 1.016 183 K CA 0.859 57.170 56.287 0.041 0.000 0.754 183 K CB -1.532 30.949 32.500 -0.032 0.000 1.326 183 K HN 1.224 nan 8.250 nan 0.000 0.465 184 A N 1.503 124.378 122.820 0.092 0.000 3.012 184 A HA 0.104 4.424 4.320 0.000 0.000 0.295 184 A C 0.679 178.339 177.584 0.127 0.000 1.338 184 A CA 0.089 52.200 52.037 0.124 0.000 0.981 184 A CB -0.101 18.966 19.000 0.113 0.000 1.091 184 A HN 0.498 nan 8.150 nan 0.000 0.602 185 D N -0.452 120.024 120.400 0.127 0.000 2.358 185 D HA -0.097 4.543 4.640 0.000 0.000 0.224 185 D C 1.250 177.690 176.300 0.234 0.000 1.123 185 D CA 0.891 54.968 54.000 0.129 0.000 0.833 185 D CB -0.535 40.276 40.800 0.019 0.000 0.946 185 D HN 0.389 nan 8.370 nan 0.000 0.505 186 T N -0.956 113.767 114.554 0.281 0.000 2.701 186 T HA -0.091 4.259 4.350 0.000 0.000 0.263 186 T C 0.846 175.715 174.700 0.281 0.000 1.040 186 T CA 0.322 62.672 62.100 0.417 0.000 1.147 186 T CB -0.135 69.192 68.868 0.765 0.000 0.865 186 T HN 0.007 nan 8.240 nan 0.000 0.426 187 L N 2.584 123.941 121.223 0.225 0.000 2.309 187 L HA 0.474 4.814 4.340 0.000 0.000 0.282 187 L C 0.470 177.412 176.870 0.121 0.000 1.036 187 L CA -0.356 54.591 54.840 0.178 0.000 0.806 187 L CB 1.395 43.559 42.059 0.175 0.000 1.220 187 L HN 0.403 nan 8.230 nan 0.000 0.429 188 T N 2.538 117.147 114.554 0.092 0.000 2.726 188 T HA 0.207 4.557 4.350 0.000 0.000 0.294 188 T C 1.507 176.242 174.700 0.058 0.000 1.013 188 T CA -0.490 61.649 62.100 0.065 0.000 0.996 188 T CB 0.300 69.195 68.868 0.045 0.000 1.016 188 T HN 0.441 nan 8.240 nan 0.000 0.529 189 L N -1.017 120.230 121.223 0.041 0.000 2.313 189 L HA 0.280 4.620 4.340 0.000 0.000 0.214 189 L C 1.962 178.850 176.870 0.030 0.000 1.119 189 L CA 1.036 55.896 54.840 0.033 0.000 0.809 189 L CB -1.213 40.859 42.059 0.022 0.000 0.933 189 L HN 0.500 nan 8.230 nan 0.000 0.449 190 K N 0.167 120.585 120.400 0.030 0.000 2.243 190 K HA 0.020 4.340 4.320 0.000 0.000 0.201 190 K C 1.909 178.531 176.600 0.037 0.000 1.051 190 K CA 0.747 57.050 56.287 0.026 0.000 0.970 190 K CB 0.109 32.621 32.500 0.020 0.000 0.755 190 K HN 0.462 nan 8.250 nan 0.000 0.465 191 E N 0.349 120.579 120.200 0.049 0.000 2.086 191 E HA -0.085 4.265 4.350 0.000 0.000 0.190 191 E C 2.037 178.678 176.600 0.069 0.000 0.975 191 E CA 0.494 56.936 56.400 0.069 0.000 0.813 191 E CB 0.138 29.889 29.700 0.085 0.000 0.768 191 E HN 0.142 nan 8.360 nan 0.000 0.457 192 R N 1.335 121.872 120.500 0.062 0.000 2.082 192 R HA -0.188 4.152 4.340 0.000 0.000 0.234 192 R C 2.450 178.773 176.300 0.038 0.000 1.136 192 R CA 2.027 58.162 56.100 0.059 0.000 0.935 192 R CB -0.142 30.191 30.300 0.055 0.000 0.842 192 R HN 0.247 nan 8.270 nan 0.000 0.430 193 E N -0.114 120.101 120.200 0.026 0.000 2.160 193 E HA -0.271 4.079 4.350 0.000 0.000 0.195 193 E C 2.047 178.650 176.600 0.005 0.000 0.991 193 E CA 1.108 57.513 56.400 0.008 0.000 0.810 193 E CB -0.259 29.444 29.700 0.004 0.000 0.742 193 E HN 0.239 nan 8.360 nan 0.000 0.466 194 R N 0.311 120.821 120.500 0.017 0.000 2.081 194 R HA -0.048 4.292 4.340 0.000 0.000 0.235 194 R C 2.312 178.613 176.300 0.003 0.000 1.131 194 R CA 1.314 57.420 56.100 0.011 0.000 0.960 194 R CB -0.143 30.177 30.300 0.033 0.000 0.856 194 R HN 0.237 nan 8.270 nan 0.000 0.436 195 L N 0.232 121.469 121.223 0.024 0.000 2.270 195 L HA -0.048 4.292 4.340 0.000 0.000 0.210 195 L C 2.103 178.969 176.870 -0.007 0.000 1.104 195 L CA 1.003 55.854 54.840 0.019 0.000 0.804 195 L CB -0.082 42.006 42.059 0.049 0.000 0.937 195 L HN 0.060 nan 8.230 nan 0.000 0.450 196 K N 0.277 120.669 120.400 -0.012 0.000 2.044 196 K HA -0.229 4.091 4.320 0.000 0.000 0.210 196 K C 1.960 178.529 176.600 -0.052 0.000 1.049 196 K CA 1.776 58.040 56.287 -0.038 0.000 0.927 196 K CB -0.014 32.462 32.500 -0.040 0.000 0.713 196 K HN 0.364 nan 8.250 nan 0.000 0.443 197 K N -0.106 120.269 120.400 -0.042 0.000 2.244 197 K HA 0.023 4.343 4.320 0.000 0.000 0.200 197 K C 1.977 178.551 176.600 -0.043 0.000 1.052 197 K CA 0.481 56.741 56.287 -0.046 0.000 0.980 197 K CB -0.075 32.402 32.500 -0.038 0.000 0.838 197 K HN 0.029 nan 8.250 nan 0.000 0.481 198 R N 0.870 121.346 120.500 -0.041 0.000 2.193 198 R HA 0.195 4.535 4.340 0.000 0.000 0.213 198 R C 2.359 178.636 176.300 -0.038 0.000 1.055 198 R CA 0.354 56.428 56.100 -0.044 0.000 0.995 198 R CB -0.355 29.907 30.300 -0.063 0.000 0.893 198 R HN 0.128 nan 8.270 nan 0.000 0.459 199 I N 0.844 121.391 120.570 -0.038 0.000 2.118 199 I HA -0.351 3.819 4.170 0.000 0.000 0.241 199 I C 2.092 178.176 176.117 -0.054 0.000 1.070 199 I CA 1.495 62.767 61.300 -0.048 0.000 1.327 199 I CB -0.296 37.670 38.000 -0.057 0.000 1.034 199 I HN 0.112 nan 8.210 nan 0.000 0.405 200 L N 0.506 121.693 121.223 -0.059 0.000 2.042 200 L HA -0.273 4.067 4.340 0.000 0.000 0.210 200 L C 2.102 178.948 176.870 -0.039 0.000 1.076 200 L CA 1.826 56.628 54.840 -0.063 0.000 0.749 200 L CB -0.617 41.402 42.059 -0.066 0.000 0.893 200 L HN 0.295 nan 8.230 nan 0.000 0.432 201 D N -1.071 119.311 120.400 -0.029 0.000 2.149 201 D HA -0.144 4.496 4.640 0.000 0.000 0.201 201 D C 2.076 178.377 176.300 0.002 0.000 0.972 201 D CA 0.693 54.685 54.000 -0.013 0.000 0.835 201 D CB -0.240 40.550 40.800 -0.017 0.000 0.966 201 D HN 0.319 nan 8.370 nan 0.000 0.476 202 E N 0.520 120.718 120.200 -0.004 0.000 2.085 202 E HA -0.150 4.200 4.350 0.000 0.000 0.194 202 E C 2.203 178.827 176.600 0.039 0.000 0.994 202 E CA 0.442 56.853 56.400 0.017 0.000 0.801 202 E CB -0.236 29.463 29.700 -0.002 0.000 0.743 202 E HN 0.279 nan 8.360 nan 0.000 0.453 203 I N 1.532 122.097 120.570 -0.008 0.000 2.479 203 I HA -0.261 3.909 4.170 0.000 0.000 0.258 203 I C 2.252 178.402 176.117 0.055 0.000 1.165 203 I CA 1.350 62.639 61.300 -0.019 0.000 1.422 203 I CB -0.207 37.767 38.000 -0.044 0.000 1.087 203 I HN 0.015 nan 8.210 nan 0.000 0.441 204 E N -0.031 120.205 120.200 0.059 0.000 2.201 204 E HA 0.000 4.350 4.350 0.000 0.000 0.193 204 E C 1.671 178.312 176.600 0.068 0.000 0.957 204 E CA 0.276 56.709 56.400 0.056 0.000 0.858 204 E CB -0.011 29.703 29.700 0.024 0.000 0.816 204 E HN 0.534 nan 8.360 nan 0.000 0.475 205 E N 0.259 120.496 120.200 0.062 0.000 2.533 205 E HA -0.101 4.249 4.350 0.000 0.000 0.203 205 E C 0.272 176.883 176.600 0.019 0.000 1.101 205 E CA 0.413 56.830 56.400 0.028 0.000 0.894 205 E CB -0.083 29.619 29.700 0.004 0.000 0.843 205 E HN 0.218 nan 8.360 nan 0.000 0.552 209 K N 4.093 124.559 120.400 0.110 0.000 2.356 209 K HA 0.464 4.784 4.320 0.000 0.000 0.243 209 K C -0.206 176.517 176.600 0.204 0.000 1.072 209 K CA -0.241 56.182 56.287 0.226 0.000 1.014 209 K CB 0.636 33.394 32.500 0.430 0.000 1.523 209 K HN 0.512 nan 8.250 nan 0.000 0.455 210 I N -1.910 118.760 120.570 0.166 0.000 3.501 210 I HA 0.443 4.613 4.170 0.000 0.000 0.297 210 I C -0.098 176.195 176.117 0.293 0.000 1.199 210 I CA -1.381 60.038 61.300 0.198 0.000 0.987 210 I CB 0.736 38.803 38.000 0.113 0.000 1.365 210 I HN 0.320 nan 8.210 nan 0.000 0.574 211 Y N 1.546 121.925 120.300 0.132 0.000 2.383 211 Y HA 0.368 4.918 4.550 0.000 0.000 0.344 211 Y C -0.386 175.606 175.900 0.154 0.000 0.986 211 Y CA -0.432 57.768 58.100 0.166 0.000 1.175 211 Y CB 0.299 38.832 38.460 0.122 0.000 1.152 211 Y HN 0.456 nan 8.280 nan 0.000 0.511 212 H N 7.590 126.371 119.070 -0.481 0.000 2.690 212 H HA 0.121 4.677 4.556 0.000 0.000 0.314 212 H C -0.383 174.519 175.328 -0.710 0.000 1.069 212 H CA -0.568 55.230 56.048 -0.418 0.000 1.436 212 H CB 1.596 31.212 29.762 -0.242 0.000 1.462 212 H HN 0.744 nan 8.280 nan 0.000 0.511 213 L N 7.091 128.159 121.223 -0.258 0.000 2.448 213 L HA 0.204 4.544 4.340 0.000 0.000 0.278 213 L C -1.984 174.885 176.870 -0.002 0.000 1.201 213 L CA -1.445 53.353 54.840 -0.070 0.000 1.036 213 L CB -0.184 41.923 42.059 0.081 0.000 1.325 213 L HN 0.466 nan 8.230 nan 0.000 0.441 225 K N 1.615 121.734 120.400 -0.468 0.000 2.032 225 K HA 0.037 4.357 4.320 0.000 0.000 0.209 225 K C 1.716 178.339 176.600 0.039 0.000 1.048 225 K CA 2.662 58.831 56.287 -0.198 0.000 0.927 225 K CB -1.794 30.480 32.500 -0.377 0.000 0.712 225 K HN 0.724 nan 8.250 nan 0.000 0.441 226 E N -0.578 119.623 120.200 0.001 0.000 2.307 226 E HA 0.137 4.487 4.350 0.000 0.000 0.195 226 E C 2.380 179.020 176.600 0.068 0.000 0.975 226 E CA 1.146 57.562 56.400 0.027 0.000 0.878 226 E CB -1.066 28.633 29.700 -0.002 0.000 0.845 226 E HN 0.811 nan 8.360 nan 0.000 0.488 227 Q N 0.102 119.963 119.800 0.102 0.000 2.152 227 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 227 Q C 2.508 178.589 176.000 0.135 0.000 0.985 227 Q CA 2.701 58.577 55.803 0.122 0.000 0.863 227 Q CB -1.640 27.192 28.738 0.157 0.000 0.904 227 Q HN 0.672 nan 8.270 nan 0.000 0.422 228 T N -0.563 114.098 114.554 0.178 0.000 2.701 228 T HA -0.170 4.180 4.350 0.000 0.000 0.263 228 T C 2.040 176.793 174.700 0.088 0.000 1.040 228 T CA 1.600 63.794 62.100 0.156 0.000 1.147 228 T CB -0.208 68.780 68.868 0.199 0.000 0.865 228 T HN 0.579 nan 8.240 nan 0.000 0.426 229 R N -0.238 120.310 120.500 0.079 0.000 2.153 229 R HA 0.054 4.394 4.340 0.000 0.000 0.218 229 R C 2.301 178.608 176.300 0.013 0.000 1.072 229 R CA 0.543 56.667 56.100 0.041 0.000 0.990 229 R CB -0.437 29.887 30.300 0.039 0.000 0.889 229 R HN 0.363 nan 8.270 nan 0.000 0.452 230 L N 0.905 122.141 121.223 0.021 0.000 2.012 230 L HA -0.190 4.150 4.340 0.000 0.000 0.210 230 L C 2.274 179.140 176.870 -0.007 0.000 1.073 230 L CA 1.308 56.154 54.840 0.009 0.000 0.748 230 L CB -0.922 41.152 42.059 0.024 0.000 0.891 230 L HN 0.176 nan 8.230 nan 0.000 0.431 231 L N -0.078 121.150 121.223 0.008 0.000 2.141 231 L HA -0.141 4.200 4.340 0.000 0.000 0.209 231 L C 2.680 179.483 176.870 -0.113 0.000 1.094 231 L CA 2.151 56.988 54.840 -0.004 0.000 0.763 231 L CB -1.212 40.870 42.059 0.038 0.000 0.908 231 L HN 0.330 nan 8.230 nan 0.000 0.437 232 K N -0.897 119.448 120.400 -0.092 0.000 2.228 232 K HA 0.195 4.515 4.320 0.000 0.000 0.202 232 K C 2.034 178.524 176.600 -0.183 0.000 1.051 232 K CA 1.131 57.329 56.287 -0.148 0.000 0.960 232 K CB -1.005 31.444 32.500 -0.086 0.000 0.743 232 K HN 0.440 nan 8.250 nan 0.000 0.458 233 A N 0.092 122.835 122.820 -0.129 0.000 2.132 233 A HA 0.167 4.487 4.320 0.000 0.000 0.213 233 A C 2.181 179.682 177.584 -0.139 0.000 1.154 233 A CA 1.359 53.327 52.037 -0.116 0.000 0.753 233 A CB -0.015 18.943 19.000 -0.069 0.000 0.826 233 A HN 0.361 nan 8.150 nan 0.000 0.469 234 S N -0.031 115.568 115.700 -0.169 0.000 2.575 234 S HA 0.229 4.699 4.470 0.000 0.000 0.215 234 S C 0.545 174.932 174.600 -0.356 0.000 0.966 234 S CA -0.390 57.699 58.200 -0.185 0.000 0.911 234 S CB -0.258 62.877 63.200 -0.108 0.000 0.780 234 S HN 0.445 nan 8.310 nan 0.000 0.514 235 I N 4.870 125.125 120.570 -0.524 0.000 2.664 235 I HA 0.108 4.278 4.170 0.000 0.000 0.284 235 I C -2.226 173.677 176.117 -0.356 0.000 1.154 235 I CA -1.176 59.709 61.300 -0.692 0.000 1.402 235 I CB 0.696 38.300 38.000 -0.660 0.000 1.395 235 I HN 0.103 nan 8.210 nan 0.000 0.545 236 P HA 0.476 nan 4.420 nan 0.000 0.292 236 P C -1.438 175.825 177.300 -0.061 0.000 1.313 236 P CA -0.556 62.353 63.100 -0.318 0.000 0.965 236 P CB 1.595 33.245 31.700 -0.083 0.000 1.303 237 F N -1.407 118.477 119.950 -0.110 0.000 2.492 237 F HA 0.722 5.249 4.527 0.000 0.000 0.327 237 F C -0.018 175.746 175.800 -0.060 0.000 1.079 237 F CA -1.117 56.839 58.000 -0.074 0.000 0.967 237 F CB 1.748 40.700 39.000 -0.079 0.000 1.169 237 F HN 0.046 nan 8.300 nan 0.000 0.472 238 S N 1.681 117.491 115.700 0.184 0.000 2.482 238 S HA 0.741 5.211 4.470 0.000 0.000 0.303 238 S C -0.753 173.912 174.600 0.109 0.000 1.091 238 S CA -0.737 57.531 58.200 0.112 0.000 1.057 238 S CB 2.077 65.340 63.200 0.105 0.000 1.031 238 S HN 0.578 nan 8.310 nan 0.000 0.485 239 V N 0.668 120.644 119.914 0.104 0.000 2.711 239 V HA 0.707 4.827 4.120 0.000 0.000 0.304 239 V C -1.011 175.173 176.094 0.149 0.000 1.097 239 V CA -0.856 61.526 62.300 0.138 0.000 0.906 239 V CB 1.353 33.222 31.823 0.077 0.000 1.015 239 V HN 0.540 nan 8.190 nan 0.000 0.427 240 V N 2.841 122.846 119.914 0.152 0.000 2.407 240 V HA 0.772 4.892 4.120 0.000 0.000 0.291 240 V C 0.877 177.004 176.094 0.056 0.000 1.018 240 V CA -0.059 62.299 62.300 0.097 0.000 0.842 240 V CB 1.841 33.694 31.823 0.051 0.000 0.996 240 V HN 1.173 nan 8.190 nan 0.000 0.426 241 G N 2.987 111.829 108.800 0.070 0.000 2.356 241 G HA2 0.416 4.376 3.960 0.000 0.000 0.300 241 G HA3 0.416 4.376 3.960 0.000 0.000 0.300 241 G C 0.405 175.286 174.900 -0.032 0.000 1.107 241 G CA -0.013 45.090 45.100 0.005 0.000 0.960 241 G HN 0.900 nan 8.290 nan 0.000 0.418 242 S N 2.139 117.788 115.700 -0.086 0.000 2.560 242 S HA 0.092 4.562 4.470 0.000 0.000 0.284 242 S C 0.638 175.201 174.600 -0.062 0.000 1.327 242 S CA -0.522 57.636 58.200 -0.070 0.000 1.055 242 S CB 0.882 64.026 63.200 -0.092 0.000 0.868 242 S HN 0.678 nan 8.310 nan 0.000 0.506 243 N N 2.070 120.748 118.700 -0.035 0.000 2.699 243 N HA 0.262 5.002 4.740 0.000 0.000 0.317 243 N C -0.704 174.791 175.510 -0.026 0.000 1.661 243 N CA -0.513 52.519 53.050 -0.030 0.000 0.979 243 N CB 0.383 38.863 38.487 -0.013 0.000 1.329 243 N HN 0.702 nan 8.380 nan 0.000 0.497 244 Q N 0.382 120.163 119.800 -0.032 0.000 2.496 244 Q HA 0.833 5.173 4.340 0.000 0.000 0.286 244 Q C -1.235 174.742 176.000 -0.039 0.000 1.103 244 Q CA -0.857 54.928 55.803 -0.029 0.000 0.813 244 Q CB 2.370 31.096 28.738 -0.020 0.000 1.444 244 Q HN 0.459 nan 8.270 nan 0.000 0.443 245 L N -1.690 119.514 121.223 -0.033 0.000 2.999 245 L HA 0.752 5.092 4.340 0.000 0.000 0.274 245 L C -1.592 175.260 176.870 -0.030 0.000 1.044 245 L CA -1.012 53.804 54.840 -0.039 0.000 0.943 245 L CB 1.228 43.257 42.059 -0.049 0.000 1.522 245 L HN 0.562 nan 8.230 nan 0.000 0.400 254 R N 1.087 121.511 120.500 -0.128 0.000 2.265 254 R HA 0.736 5.076 4.340 0.000 0.000 0.319 254 R C 0.378 176.565 176.300 -0.188 0.000 1.006 254 R CA -0.083 55.930 56.100 -0.145 0.000 0.880 254 R CB 1.639 31.836 30.300 -0.171 0.000 1.077 254 R HN 1.161 nan 8.270 nan 0.000 0.454 255 G N 0.477 109.191 108.800 -0.144 0.000 3.112 255 G HA2 0.389 4.349 3.960 0.000 0.000 0.234 255 G HA3 0.389 4.349 3.960 0.000 0.000 0.234 255 G C -0.975 173.896 174.900 -0.048 0.000 3.847 255 G CA -0.393 44.654 45.100 -0.088 0.000 0.449 255 G HN 0.713 nan 8.290 nan 0.000 0.332 256 R N 0.790 121.281 120.500 -0.015 0.000 2.604 256 R HA 0.924 5.264 4.340 0.000 0.000 0.270 256 R C -1.625 174.759 176.300 0.140 0.000 1.052 256 R CA -0.305 55.832 56.100 0.061 0.000 0.902 256 R CB 1.493 31.854 30.300 0.102 0.000 1.233 256 R HN 1.331 nan 8.270 nan 0.000 0.455 257 L N 2.251 123.576 121.223 0.170 0.000 2.305 257 L HA 0.876 5.216 4.340 0.000 0.000 0.284 257 L C -1.682 175.255 176.870 0.111 0.000 1.013 257 L CA -0.931 53.968 54.840 0.098 0.000 0.819 257 L CB 1.441 43.505 42.059 0.007 0.000 1.227 257 L HN 0.817 nan 8.230 nan 0.000 0.417 258 Y N 5.623 125.879 120.300 -0.073 0.000 2.386 258 Y HA 0.422 4.972 4.550 0.000 0.000 0.334 258 Y C -1.931 173.945 175.900 -0.041 0.000 1.002 258 Y CA -1.432 56.634 58.100 -0.057 0.000 1.068 258 Y CB 1.963 40.283 38.460 -0.233 0.000 1.203 258 Y HN 0.467 nan 8.280 nan 0.000 0.443 259 P HA -0.083 nan 4.420 nan 0.000 0.226 259 P C 0.316 177.740 177.300 0.206 0.000 1.161 259 P CA 0.627 63.802 63.100 0.124 0.000 0.804 259 P CB 0.272 32.023 31.700 0.086 0.000 0.829 260 W N 3.300 124.671 121.300 0.118 0.000 2.774 260 W HA 0.399 5.059 4.660 0.000 0.000 0.353 260 W C 0.451 177.091 176.519 0.200 0.000 1.373 260 W CA 1.629 59.062 57.345 0.147 0.000 1.432 260 W CB -0.908 28.653 29.460 0.168 0.000 1.545 260 W HN 0.315 nan 8.180 nan 0.000 0.531 261 G N 2.814 111.459 108.800 -0.257 0.000 2.880 261 G HA2 -0.010 3.950 3.960 0.000 0.000 0.617 261 G HA3 -0.010 3.950 3.960 0.000 0.000 0.617 261 G C -1.109 173.537 174.900 -0.424 0.000 1.493 261 G CA -0.504 44.282 45.100 -0.524 0.000 0.916 261 G HN 1.688 nan 8.290 nan 0.000 0.553 262 V N -0.014 119.694 119.914 -0.343 0.000 2.876 262 V HA 0.831 4.951 4.120 0.000 0.000 0.312 262 V C -0.240 175.748 176.094 -0.177 0.000 1.085 262 V CA -0.291 61.884 62.300 -0.209 0.000 0.945 262 V CB 2.218 33.983 31.823 -0.097 0.000 1.017 262 V HN 1.539 nan 8.190 nan 0.000 0.428 263 V N 5.107 124.946 119.914 -0.126 0.000 2.444 263 V HA 0.571 4.691 4.120 0.000 0.000 0.294 263 V C -0.163 175.886 176.094 -0.075 0.000 1.022 263 V CA -0.480 61.783 62.300 -0.063 0.000 0.850 263 V CB 1.370 33.079 31.823 -0.190 0.000 0.992 263 V HN 1.025 nan 8.190 nan 0.000 0.426 264 E N 2.475 122.551 120.200 -0.207 0.000 2.214 264 E HA 0.635 4.985 4.350 0.000 0.000 0.274 264 E C -0.780 175.550 176.600 -0.450 0.000 0.977 264 E CA -0.564 55.532 56.400 -0.506 0.000 0.827 264 E CB 2.155 31.317 29.700 -0.896 0.000 1.130 264 E HN 0.517 nan 8.360 nan 0.000 0.394 265 V N 2.868 122.560 119.914 -0.371 0.000 3.133 265 V HA -0.005 4.115 4.120 0.000 0.000 0.305 265 V C 0.043 175.941 176.094 -0.326 0.000 1.084 265 V CA 0.183 62.235 62.300 -0.413 0.000 1.089 265 V CB 0.887 32.341 31.823 -0.615 0.000 1.073 265 V HN 1.004 nan 8.190 nan 0.000 0.477 266 E N 0.628 120.713 120.200 -0.191 0.000 2.476 266 E HA -0.278 4.072 4.350 0.000 0.000 0.251 266 E C 0.755 177.366 176.600 0.018 0.000 1.130 266 E CA 0.940 57.360 56.400 0.034 0.000 0.736 266 E CB -1.760 27.933 29.700 -0.011 0.000 1.298 266 E HN 0.768 nan 8.360 nan 0.000 0.400 267 N N 0.175 118.885 118.700 0.017 0.000 2.591 267 N HA 0.062 4.802 4.740 0.000 0.000 0.200 267 N C -1.554 174.024 175.510 0.112 0.000 1.040 267 N CA 0.111 53.193 53.050 0.053 0.000 0.911 267 N CB 0.193 38.717 38.487 0.062 0.000 1.259 267 N HN -0.014 nan 8.380 nan 0.000 0.438 271 N N 1.848 120.698 118.700 0.251 0.000 2.421 271 N HA 0.115 4.855 4.740 0.000 0.000 0.285 271 N C -0.494 175.124 175.510 0.180 0.000 1.027 271 N CA 0.056 53.214 53.050 0.179 0.000 0.918 271 N CB 1.011 39.574 38.487 0.126 0.000 1.152 271 N HN 0.308 nan 8.380 nan 0.000 0.485 272 D N 2.435 122.936 120.400 0.169 0.000 2.325 272 D HA 0.006 4.646 4.640 0.000 0.000 0.234 272 D C 1.155 177.514 176.300 0.098 0.000 1.122 272 D CA -0.084 54.013 54.000 0.162 0.000 0.850 272 D CB -0.517 40.408 40.800 0.209 0.000 0.921 272 D HN 0.572 nan 8.370 nan 0.000 0.513 273 F N 0.443 120.383 119.950 -0.018 0.000 2.126 273 F HA -0.161 4.366 4.527 0.000 0.000 0.299 273 F C 1.658 177.406 175.800 -0.087 0.000 1.096 273 F CA 1.360 59.319 58.000 -0.068 0.000 1.255 273 F CB 0.004 38.977 39.000 -0.046 0.000 0.997 273 F HN 0.008 nan 8.300 nan 0.000 0.479 274 L N 0.307 121.564 121.223 0.057 0.000 2.270 274 L HA -0.075 4.265 4.340 0.000 0.000 0.210 274 L C 2.837 179.647 176.870 -0.100 0.000 1.104 274 L CA 1.105 55.920 54.840 -0.041 0.000 0.804 274 L CB -0.766 41.379 42.059 0.143 0.000 0.937 274 L HN 0.256 nan 8.230 nan 0.000 0.450 275 K N 0.488 120.872 120.400 -0.028 0.000 2.127 275 K HA -0.255 4.065 4.320 0.000 0.000 0.208 275 K C 1.834 178.372 176.600 -0.104 0.000 1.047 275 K CA 2.214 58.535 56.287 0.055 0.000 0.927 275 K CB -1.062 31.634 32.500 0.327 0.000 0.716 275 K HN 0.511 nan 8.250 nan 0.000 0.450 276 L N -0.832 120.120 121.223 -0.453 0.000 2.130 276 L HA 0.063 4.403 4.340 0.000 0.000 0.200 276 L C 2.806 179.441 176.870 -0.392 0.000 1.075 276 L CA 1.679 56.148 54.840 -0.619 0.000 0.768 276 L CB -0.126 41.363 42.059 -0.949 0.000 0.933 276 L HN 0.417 nan 8.230 nan 0.000 0.451 277 R N -0.229 119.973 120.500 -0.496 0.000 2.134 277 R HA -0.212 4.128 4.340 0.000 0.000 0.248 277 R C 1.699 177.903 176.300 -0.161 0.000 1.143 277 R CA 2.781 58.667 56.100 -0.356 0.000 0.957 277 R CB -0.917 29.093 30.300 -0.483 0.000 0.867 277 R HN 0.389 nan 8.270 nan 0.000 0.441 278 T N 0.505 114.985 114.554 -0.124 0.000 3.031 278 T HA 0.009 4.359 4.350 0.000 0.000 0.254 278 T C 1.504 176.199 174.700 -0.008 0.000 1.060 278 T CA 0.846 62.925 62.100 -0.034 0.000 1.135 278 T CB -0.051 68.820 68.868 0.003 0.000 0.896 278 T HN 0.408 nan 8.240 nan 0.000 0.472 279 M N 1.615 121.201 119.600 -0.023 0.000 2.065 279 M HA 0.044 4.524 4.480 0.000 0.000 0.259 279 M C 1.910 178.189 176.300 -0.036 0.000 1.069 279 M CA 1.829 57.123 55.300 -0.009 0.000 1.110 279 M CB -1.001 31.604 32.600 0.008 0.000 1.328 279 M HN 0.202 nan 8.290 nan 0.000 0.405 280 L N -0.685 120.491 121.223 -0.078 0.000 2.307 280 L HA 0.104 4.444 4.340 0.000 0.000 0.211 280 L C 2.025 178.824 176.870 -0.120 0.000 1.099 280 L CA 0.390 55.172 54.840 -0.096 0.000 0.816 280 L CB -0.279 41.740 42.059 -0.066 0.000 0.952 280 L HN 0.342 nan 8.230 nan 0.000 0.455 281 I N -0.106 120.415 120.570 -0.082 0.000 2.264 281 I HA -0.277 3.893 4.170 0.000 0.000 0.248 281 I C 2.419 178.528 176.117 -0.015 0.000 1.111 281 I CA 1.744 63.005 61.300 -0.066 0.000 1.382 281 I CB -1.537 36.445 38.000 -0.030 0.000 1.060 281 I HN 0.369 nan 8.210 nan 0.000 0.418 282 T N 0.449 115.036 114.554 0.054 0.000 2.623 282 T HA -0.057 4.293 4.350 0.000 0.000 0.254 282 T C 0.835 175.622 174.700 0.145 0.000 1.075 282 T CA 0.341 62.516 62.100 0.124 0.000 1.177 282 T CB -0.393 68.604 68.868 0.216 0.000 0.869 282 T HN 0.365 nan 8.240 nan 0.000 0.403 283 H N 0.942 120.010 119.070 -0.003 0.000 3.094 283 H HA 0.053 4.609 4.556 0.000 0.000 0.320 283 H C 0.218 175.521 175.328 -0.040 0.000 1.000 283 H CA 0.144 56.195 56.048 0.005 0.000 1.413 283 H CB 0.229 30.023 29.762 0.053 0.000 1.405 283 H HN 0.366 nan 8.280 nan 0.000 0.586 284 M N 2.582 122.231 119.600 0.082 0.000 2.785 284 M HA 0.002 4.482 4.480 0.000 0.000 0.374 284 M C -0.036 176.347 176.300 0.139 0.000 1.221 284 M CA -0.119 55.192 55.300 0.019 0.000 0.912 284 M CB 0.602 33.163 32.600 -0.065 0.000 1.355 284 M HN 0.551 nan 8.290 nan 0.000 0.513 285 Q N -0.777 119.117 119.800 0.158 0.000 2.201 285 Q HA 0.085 4.425 4.340 0.000 0.000 0.217 285 Q C 0.101 176.201 176.000 0.167 0.000 0.860 285 Q CA -0.018 55.874 55.803 0.150 0.000 0.984 285 Q CB -0.638 28.174 28.738 0.123 0.000 1.095 285 Q HN 0.269 nan 8.270 nan 0.000 0.477 286 D N 0.384 120.880 120.400 0.160 0.000 2.323 286 D HA -0.008 4.632 4.640 0.000 0.000 0.239 286 D C 1.030 177.384 176.300 0.090 0.000 1.129 286 D CA -0.224 53.855 54.000 0.131 0.000 0.865 286 D CB -0.104 40.742 40.800 0.076 0.000 0.913 286 D HN 0.261 nan 8.370 nan 0.000 0.517 287 L N -0.024 121.281 121.223 0.137 0.000 2.026 287 L HA -0.359 3.981 4.340 0.000 0.000 0.231 287 L C 2.512 179.355 176.870 -0.046 0.000 1.095 287 L CA 2.095 56.923 54.840 -0.020 0.000 0.810 287 L CB -0.595 41.532 42.059 0.113 0.000 0.909 287 L HN 0.123 nan 8.230 nan 0.000 0.444 288 Q N -1.886 117.947 119.800 0.054 0.000 2.304 288 Q HA -0.049 4.291 4.340 0.000 0.000 0.204 288 Q C 2.195 178.241 176.000 0.077 0.000 0.936 288 Q CA 0.253 56.095 55.803 0.065 0.000 0.878 288 Q CB 0.144 28.932 28.738 0.084 0.000 0.983 288 Q HN 0.413 nan 8.270 nan 0.000 0.516 289 E N 0.906 121.178 120.200 0.119 0.000 2.028 289 E HA -0.114 4.236 4.350 0.000 0.000 0.191 289 E C 2.221 178.876 176.600 0.091 0.000 0.988 289 E CA 1.020 57.495 56.400 0.125 0.000 0.799 289 E CB -0.220 29.613 29.700 0.222 0.000 0.755 289 E HN 0.111 nan 8.360 nan 0.000 0.447 290 V N 1.134 121.103 119.914 0.090 0.000 2.794 290 V HA -0.221 3.899 4.120 0.000 0.000 0.260 290 V C 2.344 178.511 176.094 0.122 0.000 1.103 290 V CA 2.093 64.456 62.300 0.104 0.000 1.125 290 V CB -0.774 31.099 31.823 0.084 0.000 0.702 290 V HN 0.309 nan 8.190 nan 0.000 0.494 291 T N -1.478 113.125 114.554 0.082 0.000 3.044 291 T HA -0.064 4.286 4.350 0.000 0.000 0.237 291 T C 1.822 176.587 174.700 0.109 0.000 1.001 291 T CA 1.146 63.312 62.100 0.110 0.000 1.160 291 T CB 0.205 69.106 68.868 0.054 0.000 0.889 291 T HN 0.424 nan 8.240 nan 0.000 0.442 292 Q N 1.211 121.051 119.800 0.067 0.000 1.975 292 Q HA -0.102 4.238 4.340 0.000 0.000 0.205 292 Q C 1.812 177.820 176.000 0.014 0.000 0.990 292 Q CA 2.670 58.497 55.803 0.040 0.000 0.845 292 Q CB -0.725 28.032 28.738 0.033 0.000 0.913 292 Q HN 0.545 nan 8.270 nan 0.000 0.420 293 D N -1.522 118.885 120.400 0.012 0.000 2.120 293 D HA 0.029 4.669 4.640 0.000 0.000 0.202 293 D C 1.518 177.771 176.300 -0.079 0.000 0.972 293 D CA 1.114 55.099 54.000 -0.026 0.000 0.837 293 D CB 0.254 41.048 40.800 -0.009 0.000 0.989 293 D HN 0.288 nan 8.370 nan 0.000 0.469 294 L N -1.730 119.432 121.223 -0.101 0.000 2.500 294 L HA 0.155 4.495 4.340 0.000 0.000 0.219 294 L C 1.670 178.308 176.870 -0.387 0.000 1.057 294 L CA 0.295 54.990 54.840 -0.242 0.000 0.854 294 L CB 0.147 42.053 42.059 -0.256 0.000 1.078 294 L HN 0.076 nan 8.230 nan 0.000 0.480 295 H N -1.504 117.361 119.070 -0.343 0.000 2.582 295 H HA -0.001 4.555 4.556 0.000 0.000 0.269 295 H C 2.140 177.420 175.328 -0.080 0.000 0.962 295 H CA 1.100 57.011 56.048 -0.229 0.000 1.230 295 H CB 0.075 29.889 29.762 0.088 0.000 1.445 295 H HN 0.283 nan 8.280 nan 0.000 0.528 296 Y N 0.914 121.087 120.300 -0.212 0.000 2.114 296 Y HA -0.090 4.460 4.550 0.000 0.000 0.284 296 Y C 2.199 177.964 175.900 -0.226 0.000 1.143 296 Y CA 1.935 59.898 58.100 -0.227 0.000 1.135 296 Y CB -0.854 37.549 38.460 -0.095 0.000 0.980 296 Y HN 0.475 nan 8.280 nan 0.000 0.499 297 E N -0.702 119.393 120.200 -0.174 0.000 2.358 297 E HA -0.098 4.252 4.350 0.000 0.000 0.195 297 E C 1.801 178.314 176.600 -0.144 0.000 1.010 297 E CA 0.787 57.103 56.400 -0.140 0.000 0.856 297 E CB -0.198 29.432 29.700 -0.115 0.000 0.795 297 E HN 0.763 nan 8.360 nan 0.000 0.504 298 N N 0.092 118.679 118.700 -0.188 0.000 2.396 298 N HA -0.173 4.567 4.740 0.000 0.000 0.180 298 N C 1.654 177.099 175.510 -0.107 0.000 1.028 298 N CA 1.009 53.980 53.050 -0.133 0.000 0.893 298 N CB -0.229 38.182 38.487 -0.126 0.000 0.967 298 N HN 0.219 nan 8.380 nan 0.000 0.440 299 F N -0.207 119.610 119.950 -0.223 0.000 2.134 299 F HA 0.091 4.618 4.527 0.000 0.000 0.299 299 F C 2.818 178.562 175.800 -0.094 0.000 1.097 299 F CA 1.897 59.799 58.000 -0.163 0.000 1.264 299 F CB -1.411 37.445 39.000 -0.240 0.000 1.001 299 F HN 0.471 nan 8.300 nan 0.000 0.479 300 R N 0.074 120.514 120.500 -0.101 0.000 2.206 300 R HA 0.370 4.710 4.340 0.000 0.000 0.198 300 R C 2.542 178.812 176.300 -0.049 0.000 0.986 300 R CA 1.616 57.674 56.100 -0.070 0.000 1.029 300 R CB -1.703 28.552 30.300 -0.074 0.000 0.966 300 R HN 0.923 nan 8.270 nan 0.000 0.487 301 S N 0.724 116.393 115.700 -0.051 0.000 2.356 301 S HA -0.000 4.470 4.470 0.000 0.000 0.223 301 S C 2.283 176.871 174.600 -0.019 0.000 1.032 301 S CA 2.140 60.321 58.200 -0.031 0.000 1.005 301 S CB -0.271 62.911 63.200 -0.031 0.000 0.867 301 S HN 0.746 nan 8.310 nan 0.000 0.449 302 E N 0.129 120.317 120.200 -0.019 0.000 2.251 302 E HA 0.258 4.608 4.350 0.000 0.000 0.194 302 E C 2.271 178.875 176.600 0.007 0.000 0.964 302 E CA 1.231 57.633 56.400 0.003 0.000 0.868 302 E CB -1.229 28.482 29.700 0.020 0.000 0.828 302 E HN 0.777 nan 8.360 nan 0.000 0.481 303 R N 0.058 120.555 120.500 -0.005 0.000 2.081 303 R HA 0.465 4.805 4.340 0.000 0.000 0.235 303 R C 1.885 178.183 176.300 -0.003 0.000 1.131 303 R CA 1.814 57.913 56.100 -0.003 0.000 0.960 303 R CB -1.694 28.598 30.300 -0.014 0.000 0.856 303 R HN 1.084 nan 8.270 nan 0.000 0.436 304 L N 0.000 121.218 121.223 -0.009 0.000 2.949 304 L HA 0.000 4.340 4.340 0.000 0.000 0.249 304 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 304 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502