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 2wgl_1_A DATA FIRST_RESID 25 DATA SEQUENCE NNAHVDNEFL ILQVNDAVFP IGSYTHSFGL ETYIQQKKVT NKESALEYLK DATA SEQUENCE ANLSSQFLYT EXLSLKLTYE SALQQDLKKI LGVEEVIXLS TSPXELRLAN DATA SEQUENCE QKLGNRFIKT LQAXNELDXG EFFNAYAQKT KDPTHATSYG VFAASLGIEL DATA SEQUENCE KKALRHYLYA QTSNXVINCV KSVPLSQNDG QKILLSLQSP FNQLIEKTLE DATA SEQUENCE LDESHLCTA 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.594 175.510 0.140 0.000 1.280 25 N CA 0.000 53.099 53.050 0.082 0.000 0.885 25 N CB 0.000 38.520 38.487 0.054 0.000 1.341 26 N N 1.046 119.784 118.700 0.064 0.000 2.378 26 N HA 0.332 5.072 4.740 0.001 0.000 0.243 26 N C 0.673 176.158 175.510 -0.040 0.000 1.137 26 N CA 0.564 53.592 53.050 -0.037 0.000 0.862 26 N CB 0.523 38.952 38.487 -0.096 0.000 1.116 26 N HN 0.424 nan 8.380 nan 0.000 0.499 27 A N 0.561 123.459 122.820 0.130 0.000 1.978 27 A HA -0.187 4.134 4.320 0.001 0.000 0.220 27 A C 1.619 179.275 177.584 0.119 0.000 1.170 27 A CA 1.232 53.335 52.037 0.110 0.000 0.636 27 A CB -0.598 18.473 19.000 0.118 0.000 0.810 27 A HN 0.529 nan 8.150 nan 0.000 0.448 28 H N -1.731 117.346 119.070 0.011 0.000 2.539 28 H HA 0.301 4.858 4.556 0.001 0.000 0.267 28 H C -0.073 175.267 175.328 0.020 0.000 0.982 28 H CA 0.282 56.337 56.048 0.013 0.000 1.146 28 H CB -1.056 28.710 29.762 0.007 0.000 1.382 28 H HN 0.158 nan 8.280 nan 0.000 0.577 29 V N 2.346 122.035 119.914 -0.375 0.000 2.439 29 V HA 0.140 4.261 4.120 0.001 0.000 0.282 29 V C -0.167 175.880 176.094 -0.079 0.000 1.039 29 V CA -0.657 61.484 62.300 -0.265 0.000 0.913 29 V CB 1.837 33.463 31.823 -0.329 0.000 0.983 29 V HN 0.225 nan 8.190 nan 0.000 0.460 30 D N 3.705 124.115 120.400 0.016 0.000 2.453 30 D HA 0.260 4.901 4.640 0.001 0.000 0.238 30 D C 0.785 177.130 176.300 0.076 0.000 1.088 30 D CA -0.435 53.618 54.000 0.088 0.000 0.854 30 D CB 1.172 42.125 40.800 0.255 0.000 1.076 30 D HN 0.364 nan 8.370 nan 0.000 0.533 31 N N 2.455 121.152 118.700 -0.004 0.000 2.272 31 N HA -0.141 4.600 4.740 0.001 0.000 0.185 31 N C 1.152 176.628 175.510 -0.057 0.000 1.014 31 N CA 0.705 53.730 53.050 -0.042 0.000 0.870 31 N CB 0.267 38.698 38.487 -0.093 0.000 0.975 31 N HN 0.567 nan 8.380 nan 0.000 0.433 32 E N -0.369 119.778 120.200 -0.089 0.000 2.150 32 E HA -0.080 4.271 4.350 0.001 0.000 0.193 32 E C 1.463 177.898 176.600 -0.275 0.000 0.985 32 E CA 0.721 56.989 56.400 -0.220 0.000 0.814 32 E CB -0.238 29.272 29.700 -0.317 0.000 0.752 32 E HN 0.422 nan 8.360 nan 0.000 0.466 33 F N 0.093 120.036 119.950 -0.012 0.000 2.317 33 F HA 0.002 4.529 4.527 0.001 0.000 0.293 33 F C 2.170 177.978 175.800 0.013 0.000 1.085 33 F CA 0.073 58.077 58.000 0.008 0.000 1.390 33 F CB -0.376 38.632 39.000 0.013 0.000 1.077 33 F HN -0.008 nan 8.300 nan 0.000 0.517 34 L N 0.346 121.677 121.223 0.181 0.000 2.131 34 L HA -0.149 4.192 4.340 0.001 0.000 0.210 34 L C 2.097 179.040 176.870 0.123 0.000 1.092 34 L CA 1.478 56.399 54.840 0.135 0.000 0.759 34 L CB -0.707 41.423 42.059 0.119 0.000 0.903 34 L HN 0.225 nan 8.230 nan 0.000 0.435 35 I N -1.530 119.079 120.570 0.065 0.000 2.394 35 I HA -0.288 3.883 4.170 0.001 0.000 0.251 35 I C 2.100 178.249 176.117 0.053 0.000 1.136 35 I CA 1.049 62.371 61.300 0.036 0.000 1.425 35 I CB 0.102 37.985 38.000 -0.196 0.000 1.079 35 I HN 0.281 nan 8.210 nan 0.000 0.425 36 L N 0.011 121.273 121.223 0.063 0.000 2.027 36 L HA -0.230 4.110 4.340 0.001 0.000 0.206 36 L C 2.606 179.555 176.870 0.132 0.000 1.074 36 L CA 1.389 56.315 54.840 0.144 0.000 0.745 36 L CB -0.808 41.344 42.059 0.155 0.000 0.898 36 L HN 0.349 nan 8.230 nan 0.000 0.433 37 Q N 0.409 120.275 119.800 0.110 0.000 2.050 37 Q HA -0.194 4.146 4.340 0.001 0.000 0.202 37 Q C 2.204 178.145 176.000 -0.099 0.000 0.980 37 Q CA 2.468 58.319 55.803 0.080 0.000 0.840 37 Q CB -0.017 28.784 28.738 0.105 0.000 0.898 37 Q HN 0.509 nan 8.270 nan 0.000 0.424 38 V N -1.458 118.266 119.914 -0.318 0.000 2.970 38 V HA -0.022 4.098 4.120 0.001 0.000 0.260 38 V C 1.185 177.104 176.094 -0.292 0.000 1.100 38 V CA 1.556 63.294 62.300 -0.936 0.000 1.122 38 V CB -0.360 30.953 31.823 -0.851 0.000 0.721 38 V HN 0.298 nan 8.190 nan 0.000 0.483 39 N N 0.537 119.261 118.700 0.039 0.000 2.280 39 N HA 0.086 4.826 4.740 0.001 0.000 0.192 39 N C 0.283 175.899 175.510 0.176 0.000 1.109 39 N CA 0.189 53.345 53.050 0.177 0.000 0.855 39 N CB 0.032 38.665 38.487 0.244 0.000 0.974 39 N HN 0.572 nan 8.380 nan 0.000 0.482 40 D N 0.622 121.122 120.400 0.167 0.000 2.389 40 D HA 0.125 4.765 4.640 0.001 0.000 0.247 40 D C 1.015 177.437 176.300 0.203 0.000 1.128 40 D CA -0.118 53.990 54.000 0.181 0.000 0.884 40 D CB 1.462 42.373 40.800 0.186 0.000 1.194 40 D HN 0.115 nan 8.370 nan 0.000 0.441 41 A N 3.455 126.354 122.820 0.133 0.000 2.084 41 A HA -0.135 4.185 4.320 0.001 0.000 0.221 41 A C 2.122 179.785 177.584 0.132 0.000 1.161 41 A CA 1.038 53.125 52.037 0.083 0.000 0.653 41 A CB -0.153 18.852 19.000 0.008 0.000 0.802 41 A HN 0.493 nan 8.150 nan 0.000 0.457 42 V N -1.461 118.549 119.914 0.161 0.000 3.235 42 V HA 0.070 4.191 4.120 0.001 0.000 0.259 42 V C 0.815 177.028 176.094 0.197 0.000 1.133 42 V CA -0.018 62.372 62.300 0.149 0.000 1.128 42 V CB -0.821 31.074 31.823 0.120 0.000 0.757 42 V HN 0.542 nan 8.190 nan 0.000 0.469 43 F N 4.169 124.181 119.950 0.104 0.000 2.593 43 F HA 0.143 4.670 4.527 0.001 0.000 0.393 43 F C -1.841 174.019 175.800 0.100 0.000 1.037 43 F CA -2.543 55.518 58.000 0.102 0.000 1.195 43 F CB 0.438 39.525 39.000 0.145 0.000 1.034 43 F HN 0.094 nan 8.300 nan 0.000 0.552 44 P HA 0.153 nan 4.420 nan 0.000 0.247 44 P C 0.124 177.301 177.300 -0.204 0.000 1.756 44 P CA 0.271 63.256 63.100 -0.191 0.000 1.117 44 P CB -0.469 31.105 31.700 -0.210 0.000 1.869 45 I N -1.364 119.168 120.570 -0.064 0.000 3.569 45 I HA 0.535 4.705 4.170 0.001 0.000 0.334 45 I C 0.516 176.617 176.117 -0.027 0.000 1.570 45 I CA -0.538 60.731 61.300 -0.053 0.000 1.082 45 I CB 0.018 38.020 38.000 0.003 0.000 1.323 45 I HN 0.324 nan 8.210 nan 0.000 0.489 46 G N 1.806 110.605 108.800 -0.002 0.000 2.698 46 G HA2 -0.217 3.744 3.960 0.001 0.000 0.233 46 G HA3 -0.217 3.744 3.960 0.001 0.000 0.233 46 G C -0.309 174.629 174.900 0.064 0.000 1.352 46 G CA -0.128 44.981 45.100 0.015 0.000 0.879 46 G HN 0.500 nan 8.290 nan 0.000 0.567 47 S N -0.765 114.969 115.700 0.057 0.000 2.614 47 S HA 0.595 5.066 4.470 0.001 0.000 0.265 47 S C -0.310 174.351 174.600 0.101 0.000 1.303 47 S CA 0.044 58.313 58.200 0.115 0.000 1.000 47 S CB 1.087 64.338 63.200 0.085 0.000 0.935 47 S HN 0.554 nan 8.310 nan 0.000 0.551 48 Y N 0.257 120.577 120.300 0.035 0.000 2.534 48 Y HA 0.405 4.956 4.550 0.001 0.000 0.329 48 Y C 1.548 177.463 175.900 0.025 0.000 1.154 48 Y CA -0.337 57.780 58.100 0.028 0.000 1.192 48 Y CB 1.701 40.197 38.460 0.059 0.000 1.275 48 Y HN 0.759 nan 8.280 nan 0.000 0.491 49 T N -3.791 110.807 114.554 0.074 0.000 3.091 49 T HA 0.101 4.452 4.350 0.001 0.000 0.277 49 T C 0.789 175.528 174.700 0.066 0.000 0.996 49 T CA 0.065 62.175 62.100 0.017 0.000 0.897 49 T CB -0.199 68.576 68.868 -0.154 0.000 1.109 49 T HN 0.649 nan 8.240 nan 0.000 0.534 50 H N 2.291 121.515 119.070 0.257 0.000 2.462 50 H HA 0.115 4.672 4.556 0.001 0.000 0.292 50 H C 2.264 177.732 175.328 0.233 0.000 1.049 50 H CA 1.442 57.619 56.048 0.215 0.000 1.334 50 H CB -0.051 29.803 29.762 0.154 0.000 1.404 50 H HN 0.606 nan 8.280 nan 0.000 0.544 51 S N 0.252 116.147 115.700 0.325 0.000 2.954 51 S HA -0.043 4.427 4.470 0.001 0.000 0.234 51 S C 1.485 176.217 174.600 0.220 0.000 0.978 51 S CA -0.207 58.132 58.200 0.233 0.000 1.045 51 S CB -0.867 62.424 63.200 0.152 0.000 0.807 51 S HN 0.118 nan 8.310 nan 0.000 0.508 52 F N 2.492 122.513 119.950 0.118 0.000 2.104 52 F HA 0.260 4.788 4.527 0.001 0.000 0.288 52 F C 2.472 178.288 175.800 0.028 0.000 1.107 52 F CA 1.449 59.489 58.000 0.065 0.000 1.208 52 F CB -0.933 38.107 39.000 0.066 0.000 1.033 52 F HN 0.384 nan 8.300 nan 0.000 0.478 53 G N -0.075 108.868 108.800 0.239 0.000 2.422 53 G HA2 -0.227 3.734 3.960 0.001 0.000 0.218 53 G HA3 -0.227 3.734 3.960 0.001 0.000 0.218 53 G C 1.602 176.432 174.900 -0.116 0.000 1.140 53 G CA 0.868 45.992 45.100 0.040 0.000 0.775 53 G HN 0.349 nan 8.290 nan 0.000 0.545 54 L N 1.577 122.832 121.223 0.053 0.000 1.989 54 L HA -0.127 4.214 4.340 0.001 0.000 0.211 54 L C 2.905 179.677 176.870 -0.164 0.000 1.071 54 L CA 2.799 57.550 54.840 -0.148 0.000 0.749 54 L CB -0.853 41.147 42.059 -0.099 0.000 0.890 54 L HN 0.582 nan 8.230 nan 0.000 0.431 55 E N -2.161 117.957 120.200 -0.138 0.000 2.209 55 E HA -0.204 4.147 4.350 0.001 0.000 0.196 55 E C 1.808 178.315 176.600 -0.155 0.000 0.993 55 E CA 1.567 57.887 56.400 -0.134 0.000 0.819 55 E CB -0.767 28.853 29.700 -0.133 0.000 0.745 55 E HN 0.497 nan 8.360 nan 0.000 0.477 56 T N 0.307 114.721 114.554 -0.233 0.000 2.770 56 T HA -0.112 4.239 4.350 0.001 0.000 0.263 56 T C 1.174 175.776 174.700 -0.164 0.000 1.039 56 T CA 1.152 63.103 62.100 -0.249 0.000 1.142 56 T CB -0.330 68.312 68.868 -0.378 0.000 0.868 56 T HN 0.225 nan 8.240 nan 0.000 0.435 57 Y N 1.053 121.306 120.300 -0.079 0.000 2.403 57 Y HA 0.101 4.652 4.550 0.001 0.000 0.291 57 Y C 2.083 177.921 175.900 -0.104 0.000 1.143 57 Y CA -0.306 57.742 58.100 -0.086 0.000 1.257 57 Y CB -0.772 37.612 38.460 -0.127 0.000 0.984 57 Y HN 0.274 nan 8.280 nan 0.000 0.550 58 I N -0.648 119.928 120.570 0.010 0.000 2.286 58 I HA -0.269 3.902 4.170 0.001 0.000 0.245 58 I C 2.186 178.294 176.117 -0.015 0.000 1.104 58 I CA 1.093 62.379 61.300 -0.024 0.000 1.397 58 I CB -0.414 37.552 38.000 -0.057 0.000 1.072 58 I HN 0.215 nan 8.210 nan 0.000 0.417 59 Q N 0.549 120.333 119.800 -0.025 0.000 2.124 59 Q HA -0.234 4.106 4.340 0.001 0.000 0.202 59 Q C 1.847 177.847 176.000 -0.001 0.000 0.977 59 Q CA 1.241 57.030 55.803 -0.022 0.000 0.850 59 Q CB -0.145 28.570 28.738 -0.039 0.000 0.901 59 Q HN 0.594 nan 8.270 nan 0.000 0.429 60 Q N 0.229 120.043 119.800 0.024 0.000 2.482 60 Q HA -0.039 4.301 4.340 0.001 0.000 0.209 60 Q C -0.269 175.754 176.000 0.039 0.000 0.961 60 Q CA 0.052 55.883 55.803 0.047 0.000 0.945 60 Q CB 0.414 29.214 28.738 0.103 0.000 1.012 60 Q HN 0.079 nan 8.270 nan 0.000 0.515 61 K N -0.313 120.102 120.400 0.024 0.000 3.130 61 K HA -0.211 4.109 4.320 0.001 0.000 0.282 61 K C 0.355 176.960 176.600 0.008 0.000 1.145 61 K CA 0.852 57.144 56.287 0.009 0.000 0.831 61 K CB -1.312 31.191 32.500 0.004 0.000 1.226 61 K HN 0.288 nan 8.250 nan 0.000 0.478 62 K N -0.069 120.346 120.400 0.024 0.000 2.211 62 K HA 0.086 4.407 4.320 0.001 0.000 0.201 62 K C 0.809 177.383 176.600 -0.045 0.000 1.052 62 K CA 0.515 56.796 56.287 -0.010 0.000 0.973 62 K CB 0.658 33.153 32.500 -0.008 0.000 0.766 62 K HN 0.027 nan 8.250 nan 0.000 0.466 63 V N 2.444 122.337 119.914 -0.035 0.000 2.349 63 V HA 0.147 4.268 4.120 0.001 0.000 0.284 63 V C 0.319 176.381 176.094 -0.052 0.000 1.014 63 V CA -0.349 61.910 62.300 -0.069 0.000 0.826 63 V CB 1.291 33.021 31.823 -0.155 0.000 1.009 63 V HN 0.343 nan 8.190 nan 0.000 0.431 64 T N -0.029 114.502 114.554 -0.038 0.000 3.253 64 T HA 0.290 4.641 4.350 0.001 0.000 0.299 64 T C 0.074 174.759 174.700 -0.025 0.000 0.927 64 T CA 0.007 62.089 62.100 -0.030 0.000 0.926 64 T CB -0.099 68.756 68.868 -0.021 0.000 1.183 64 T HN 0.681 nan 8.240 nan 0.000 0.557 65 N N -0.485 118.200 118.700 -0.025 0.000 3.106 65 N HA 0.336 5.076 4.740 0.001 0.000 0.253 65 N C 0.341 175.841 175.510 -0.017 0.000 1.506 65 N CA -1.092 51.947 53.050 -0.019 0.000 0.876 65 N CB 1.227 39.704 38.487 -0.016 0.000 1.452 65 N HN -0.079 nan 8.380 nan 0.000 0.542 66 K N -0.280 120.112 120.400 -0.013 0.000 2.026 66 K HA -0.144 4.176 4.320 0.001 0.000 0.208 66 K C 0.712 177.307 176.600 -0.008 0.000 1.048 66 K CA 1.875 58.155 56.287 -0.010 0.000 0.929 66 K CB -0.157 32.336 32.500 -0.012 0.000 0.713 66 K HN 0.559 nan 8.250 nan 0.000 0.439 67 E N 0.460 120.653 120.200 -0.011 0.000 2.077 67 E HA -0.162 4.189 4.350 0.001 0.000 0.193 67 E C 2.045 178.642 176.600 -0.006 0.000 0.989 67 E CA 1.903 58.296 56.400 -0.011 0.000 0.800 67 E CB -0.158 29.534 29.700 -0.013 0.000 0.746 67 E HN 0.462 nan 8.360 nan 0.000 0.452 68 S N 0.441 116.136 115.700 -0.008 0.000 2.387 68 S HA 0.014 4.485 4.470 0.001 0.000 0.226 68 S C 2.225 176.838 174.600 0.022 0.000 1.026 68 S CA 0.679 58.876 58.200 -0.006 0.000 0.972 68 S CB -0.315 62.871 63.200 -0.024 0.000 0.814 68 S HN 0.282 nan 8.310 nan 0.000 0.477 69 A N 2.185 125.016 122.820 0.019 0.000 1.902 69 A HA 0.039 4.360 4.320 0.001 0.000 0.217 69 A C 2.223 179.882 177.584 0.126 0.000 1.181 69 A CA 1.611 53.686 52.037 0.064 0.000 0.623 69 A CB -0.966 18.048 19.000 0.024 0.000 0.818 69 A HN 0.507 nan 8.150 nan 0.000 0.443 70 L N -0.260 120.993 121.223 0.050 0.000 2.012 70 L HA -0.174 4.167 4.340 0.001 0.000 0.210 70 L C 2.211 179.091 176.870 0.017 0.000 1.073 70 L CA 2.437 57.288 54.840 0.019 0.000 0.748 70 L CB -0.581 41.470 42.059 -0.014 0.000 0.891 70 L HN 0.336 nan 8.230 nan 0.000 0.431 71 E N -1.077 119.136 120.200 0.022 0.000 2.077 71 E HA -0.274 4.077 4.350 0.001 0.000 0.193 71 E C 2.095 178.705 176.600 0.017 0.000 0.989 71 E CA 1.644 58.047 56.400 0.005 0.000 0.800 71 E CB -0.702 28.995 29.700 -0.005 0.000 0.746 71 E HN 0.723 nan 8.360 nan 0.000 0.452 72 Y N 1.440 121.698 120.300 -0.070 0.000 2.081 72 Y HA -0.245 4.305 4.550 0.001 0.000 0.280 72 Y C 2.181 178.069 175.900 -0.021 0.000 1.163 72 Y CA 1.734 59.796 58.100 -0.064 0.000 1.135 72 Y CB -0.439 37.991 38.460 -0.051 0.000 0.970 72 Y HN -0.049 nan 8.280 nan 0.000 0.498 73 L N 0.375 121.532 121.223 -0.109 0.000 2.046 73 L HA -0.233 4.108 4.340 0.001 0.000 0.208 73 L C 2.521 179.277 176.870 -0.190 0.000 1.077 73 L CA 1.846 56.554 54.840 -0.219 0.000 0.747 73 L CB -0.579 41.450 42.059 -0.050 0.000 0.896 73 L HN 0.171 nan 8.230 nan 0.000 0.432 74 K N 0.029 120.362 120.400 -0.112 0.000 2.057 74 K HA -0.135 4.185 4.320 0.001 0.000 0.207 74 K C 2.271 178.832 176.600 -0.065 0.000 1.049 74 K CA 1.321 57.562 56.287 -0.077 0.000 0.931 74 K CB -0.292 32.174 32.500 -0.056 0.000 0.714 74 K HN 0.293 nan 8.250 nan 0.000 0.440 75 A N 2.310 125.077 122.820 -0.089 0.000 1.877 75 A HA -0.237 4.084 4.320 0.001 0.000 0.216 75 A C 2.056 179.605 177.584 -0.058 0.000 1.186 75 A CA 1.830 53.830 52.037 -0.062 0.000 0.620 75 A CB -0.707 18.252 19.000 -0.069 0.000 0.822 75 A HN 0.329 nan 8.150 nan 0.000 0.443 76 N N 0.571 119.171 118.700 -0.166 0.000 2.084 76 N HA -0.125 4.616 4.740 0.001 0.000 0.190 76 N C 1.730 177.245 175.510 0.009 0.000 1.030 76 N CA 1.804 54.779 53.050 -0.126 0.000 0.849 76 N CB -0.475 37.794 38.487 -0.362 0.000 1.012 76 N HN 0.491 nan 8.380 nan 0.000 0.423 77 L N 0.675 121.882 121.223 -0.028 0.000 2.081 77 L HA -0.154 4.186 4.340 0.001 0.000 0.212 77 L C 2.069 179.051 176.870 0.187 0.000 1.080 77 L CA 1.728 56.628 54.840 0.099 0.000 0.754 77 L CB -0.469 41.626 42.059 0.060 0.000 0.893 77 L HN 0.335 nan 8.230 nan 0.000 0.433 78 S N -2.527 113.245 115.700 0.121 0.000 2.556 78 S HA 0.070 4.541 4.470 0.001 0.000 0.216 78 S C 1.237 175.966 174.600 0.215 0.000 0.970 78 S CA 0.061 58.346 58.200 0.141 0.000 0.912 78 S CB 0.242 63.501 63.200 0.098 0.000 0.790 78 S HN 0.481 nan 8.310 nan 0.000 0.504 79 S N 1.643 117.462 115.700 0.198 0.000 3.325 79 S HA 0.251 4.722 4.470 0.001 0.000 0.174 79 S C 1.598 176.360 174.600 0.271 0.000 0.791 79 S CA 0.084 58.415 58.200 0.219 0.000 1.138 79 S CB -0.658 62.615 63.200 0.121 0.000 0.696 79 S HN 0.251 nan 8.310 nan 0.000 0.698 80 Q N -0.235 119.689 119.800 0.205 0.000 2.226 80 Q HA 0.045 4.386 4.340 0.001 0.000 0.204 80 Q C 1.804 177.934 176.000 0.217 0.000 0.975 80 Q CA 1.419 57.342 55.803 0.200 0.000 0.866 80 Q CB -0.396 28.442 28.738 0.167 0.000 0.915 80 Q HN 0.651 nan 8.270 nan 0.000 0.440 81 F N -0.268 119.743 119.950 0.102 0.000 2.259 81 F HA -0.113 4.414 4.527 0.001 0.000 0.298 81 F C 1.569 177.402 175.800 0.055 0.000 1.088 81 F CA 0.841 58.892 58.000 0.085 0.000 1.358 81 F CB -0.051 38.980 39.000 0.052 0.000 1.040 81 F HN 0.207 nan 8.300 nan 0.000 0.505 82 L N -0.642 120.614 121.223 0.054 0.000 2.049 82 L HA -0.109 4.231 4.340 0.001 0.000 0.203 82 L C 1.772 178.517 176.870 -0.209 0.000 1.074 82 L CA 1.934 56.693 54.840 -0.135 0.000 0.749 82 L CB -1.312 40.670 42.059 -0.128 0.000 0.907 82 L HN 0.128 nan 8.230 nan 0.000 0.439 83 Y N -0.737 119.549 120.300 -0.023 0.000 2.516 83 Y HA -0.021 4.530 4.550 0.001 0.000 0.291 83 Y C 2.107 177.997 175.900 -0.017 0.000 1.131 83 Y CA 1.256 59.351 58.100 -0.008 0.000 1.281 83 Y CB -0.213 38.263 38.460 0.027 0.000 1.013 83 Y HN 0.232 nan 8.280 nan 0.000 0.554 84 T N -1.595 113.006 114.554 0.078 0.000 3.234 84 T HA 0.057 4.407 4.350 0.001 0.000 0.235 84 T C 0.675 175.323 174.700 -0.087 0.000 0.971 84 T CA -0.108 62.003 62.100 0.019 0.000 1.292 84 T CB 0.079 68.974 68.868 0.045 0.000 0.994 84 T HN 0.033 nan 8.240 nan 0.000 0.412 88 S N 0.369 116.007 115.700 -0.103 0.000 2.399 88 S HA -0.160 4.310 4.470 0.001 0.000 0.231 88 S C 1.914 176.464 174.600 -0.083 0.000 1.022 88 S CA 1.577 59.735 58.200 -0.070 0.000 0.983 88 S CB -0.848 62.318 63.200 -0.058 0.000 0.803 88 S HN 0.498 nan 8.310 nan 0.000 0.480 89 L N 1.324 122.452 121.223 -0.158 0.000 2.012 89 L HA -0.123 4.218 4.340 0.001 0.000 0.210 89 L C 2.853 179.694 176.870 -0.050 0.000 1.073 89 L CA 2.068 56.817 54.840 -0.152 0.000 0.748 89 L CB -0.426 41.443 42.059 -0.317 0.000 0.891 89 L HN 0.366 nan 8.230 nan 0.000 0.431 90 K N -0.221 120.131 120.400 -0.081 0.000 2.057 90 K HA -0.189 4.132 4.320 0.001 0.000 0.207 90 K C 2.094 178.714 176.600 0.033 0.000 1.049 90 K CA 1.485 57.746 56.287 -0.043 0.000 0.931 90 K CB -0.125 32.325 32.500 -0.084 0.000 0.714 90 K HN 0.370 nan 8.250 nan 0.000 0.440 91 L N 0.624 121.853 121.223 0.010 0.000 2.056 91 L HA -0.154 4.186 4.340 0.001 0.000 0.207 91 L C 2.644 179.538 176.870 0.040 0.000 1.078 91 L CA 1.827 56.684 54.840 0.027 0.000 0.749 91 L CB -0.790 41.279 42.059 0.017 0.000 0.901 91 L HN 0.425 nan 8.230 nan 0.000 0.433 92 T N -3.919 110.657 114.554 0.037 0.000 2.985 92 T HA -0.205 4.146 4.350 0.001 0.000 0.266 92 T C 1.762 176.486 174.700 0.040 0.000 1.076 92 T CA 0.571 62.686 62.100 0.024 0.000 1.135 92 T CB -0.473 68.387 68.868 -0.014 0.000 0.890 92 T HN 0.313 nan 8.240 nan 0.000 0.480 93 Y N 2.161 122.431 120.300 -0.050 0.000 2.133 93 Y HA 0.001 4.552 4.550 0.001 0.000 0.287 93 Y C 2.411 178.268 175.900 -0.071 0.000 1.134 93 Y CA 1.724 59.788 58.100 -0.060 0.000 1.133 93 Y CB -0.250 38.174 38.460 -0.060 0.000 0.987 93 Y HN 0.254 nan 8.280 nan 0.000 0.502 94 E N -0.563 119.742 120.200 0.176 0.000 2.077 94 E HA -0.189 4.161 4.350 0.001 0.000 0.193 94 E C 2.285 178.852 176.600 -0.054 0.000 0.989 94 E CA 1.571 58.010 56.400 0.065 0.000 0.800 94 E CB -0.202 29.546 29.700 0.081 0.000 0.746 94 E HN 0.378 nan 8.360 nan 0.000 0.452 95 S N 0.606 116.284 115.700 -0.036 0.000 2.383 95 S HA -0.118 4.352 4.470 0.001 0.000 0.227 95 S C 2.088 176.600 174.600 -0.147 0.000 1.026 95 S CA 0.822 58.992 58.200 -0.051 0.000 0.981 95 S CB -0.110 63.097 63.200 0.011 0.000 0.818 95 S HN 0.372 nan 8.310 nan 0.000 0.472 96 A N 1.574 124.282 122.820 -0.188 0.000 1.933 96 A HA 0.003 4.324 4.320 0.001 0.000 0.218 96 A C 2.032 179.261 177.584 -0.592 0.000 1.175 96 A CA 1.052 52.840 52.037 -0.414 0.000 0.628 96 A CB -0.702 18.172 19.000 -0.209 0.000 0.814 96 A HN 0.465 nan 8.150 nan 0.000 0.444 97 L N -1.213 119.757 121.223 -0.421 0.000 2.191 97 L HA -0.192 4.149 4.340 0.001 0.000 0.212 97 L C 2.191 178.881 176.870 -0.299 0.000 1.103 97 L CA 1.211 55.835 54.840 -0.361 0.000 0.769 97 L CB -0.328 41.562 42.059 -0.283 0.000 0.908 97 L HN 0.502 nan 8.230 nan 0.000 0.438 98 Q N -0.637 119.000 119.800 -0.271 0.000 2.220 98 Q HA 0.063 4.403 4.340 0.001 0.000 0.205 98 Q C -0.061 175.796 176.000 -0.238 0.000 0.865 98 Q CA -0.179 55.505 55.803 -0.198 0.000 0.960 98 Q CB 0.617 29.287 28.738 -0.113 0.000 1.097 98 Q HN 0.287 nan 8.270 nan 0.000 0.493 99 Q N 0.466 119.972 119.800 -0.490 0.000 2.461 99 Q HA -0.213 4.128 4.340 0.001 0.000 0.273 99 Q C -0.676 175.317 176.000 -0.012 0.000 1.163 99 Q CA 0.713 56.163 55.803 -0.588 0.000 0.929 99 Q CB -1.306 27.273 28.738 -0.265 0.000 1.334 99 Q HN 0.319 nan 8.270 nan 0.000 0.499 100 D N 0.739 121.139 120.400 0.000 0.000 2.563 100 D HA 0.157 4.798 4.640 0.001 0.000 0.222 100 D C 0.752 177.197 176.300 0.241 0.000 1.145 100 D CA -0.251 53.818 54.000 0.114 0.000 1.001 100 D CB 0.420 41.241 40.800 0.036 0.000 1.049 100 D HN 0.191 nan 8.370 nan 0.000 0.515 101 L N 3.690 125.113 121.223 0.332 0.000 2.131 101 L HA -0.061 4.280 4.340 0.001 0.000 0.210 101 L C 2.088 179.034 176.870 0.126 0.000 1.092 101 L CA 1.690 56.664 54.840 0.223 0.000 0.759 101 L CB -0.335 41.767 42.059 0.072 0.000 0.903 101 L HN 0.224 nan 8.230 nan 0.000 0.435 102 K N -0.305 120.154 120.400 0.098 0.000 2.032 102 K HA -0.273 4.047 4.320 0.001 0.000 0.209 102 K C 2.321 178.959 176.600 0.062 0.000 1.048 102 K CA 1.922 58.248 56.287 0.064 0.000 0.927 102 K CB -0.171 32.358 32.500 0.049 0.000 0.712 102 K HN 0.295 nan 8.250 nan 0.000 0.441 103 K N 0.574 121.013 120.400 0.065 0.000 2.097 103 K HA -0.102 4.218 4.320 0.001 0.000 0.205 103 K C 2.013 178.650 176.600 0.061 0.000 1.050 103 K CA 1.283 57.602 56.287 0.053 0.000 0.938 103 K CB -0.060 32.466 32.500 0.043 0.000 0.718 103 K HN 0.161 nan 8.250 nan 0.000 0.442 104 I N 1.209 121.830 120.570 0.085 0.000 2.142 104 I HA -0.327 3.844 4.170 0.001 0.000 0.240 104 I C 2.114 178.293 176.117 0.102 0.000 1.078 104 I CA 1.247 62.600 61.300 0.090 0.000 1.343 104 I CB -0.267 37.795 38.000 0.105 0.000 1.046 104 I HN 0.167 nan 8.210 nan 0.000 0.405 105 L N 0.351 121.636 121.223 0.103 0.000 2.079 105 L HA -0.153 4.188 4.340 0.001 0.000 0.210 105 L C 2.653 179.555 176.870 0.054 0.000 1.081 105 L CA 1.509 56.396 54.840 0.079 0.000 0.752 105 L CB -1.279 40.811 42.059 0.052 0.000 0.896 105 L HN 0.362 nan 8.230 nan 0.000 0.433 106 G N -0.425 108.403 108.800 0.047 0.000 2.408 106 G HA2 -0.155 3.806 3.960 0.001 0.000 0.217 106 G HA3 -0.155 3.806 3.960 0.001 0.000 0.217 106 G C 1.617 176.538 174.900 0.035 0.000 1.150 106 G CA 0.675 45.795 45.100 0.035 0.000 0.776 106 G HN 0.174 nan 8.290 nan 0.000 0.542 107 V N 0.650 120.589 119.914 0.041 0.000 2.358 107 V HA -0.148 3.973 4.120 0.001 0.000 0.246 107 V C 2.648 178.765 176.094 0.039 0.000 1.047 107 V CA 2.101 64.424 62.300 0.037 0.000 1.035 107 V CB -0.378 31.467 31.823 0.036 0.000 0.658 107 V HN 0.462 nan 8.190 nan 0.000 0.452 108 E N -0.453 119.778 120.200 0.053 0.000 2.204 108 E HA -0.238 4.112 4.350 0.001 0.000 0.194 108 E C 2.227 178.847 176.600 0.034 0.000 0.989 108 E CA 1.091 57.523 56.400 0.053 0.000 0.824 108 E CB -0.018 29.731 29.700 0.081 0.000 0.756 108 E HN 0.669 nan 8.360 nan 0.000 0.477 109 E N 0.470 120.687 120.200 0.029 0.000 2.072 109 E HA -0.145 4.206 4.350 0.001 0.000 0.190 109 E C 2.076 178.686 176.600 0.017 0.000 0.982 109 E CA 0.754 57.165 56.400 0.019 0.000 0.803 109 E CB 0.258 29.967 29.700 0.016 0.000 0.755 109 E HN 0.035 nan 8.360 nan 0.000 0.453 110 V N 1.574 121.500 119.914 0.020 0.000 2.343 110 V HA -0.211 3.910 4.120 0.001 0.000 0.247 110 V C 1.771 177.876 176.094 0.019 0.000 1.051 110 V CA 1.154 63.465 62.300 0.018 0.000 1.036 110 V CB -0.329 31.506 31.823 0.021 0.000 0.654 110 V HN 0.218 nan 8.190 nan 0.000 0.451 114 S N -0.319 115.387 115.700 0.010 0.000 2.575 114 S HA 0.152 4.622 4.470 0.001 0.000 0.215 114 S C 0.571 175.178 174.600 0.010 0.000 0.966 114 S CA 0.175 58.383 58.200 0.013 0.000 0.911 114 S CB 0.248 63.460 63.200 0.020 0.000 0.780 114 S HN 0.203 nan 8.310 nan 0.000 0.514 115 T N 3.205 117.759 114.554 0.000 0.000 2.771 115 T HA 0.587 4.937 4.350 0.001 0.000 0.281 115 T C -0.187 174.503 174.700 -0.018 0.000 0.982 115 T CA -0.488 61.603 62.100 -0.015 0.000 0.978 115 T CB 1.344 70.194 68.868 -0.030 0.000 0.930 115 T HN 0.296 nan 8.240 nan 0.000 0.447 116 S N 2.991 118.680 115.700 -0.018 0.000 2.556 116 S HA 0.818 5.289 4.470 0.001 0.000 0.271 116 S C -3.081 171.518 174.600 -0.000 0.000 1.135 116 S CA -1.385 56.812 58.200 -0.005 0.000 0.858 116 S CB 1.147 64.359 63.200 0.019 0.000 1.114 116 S HN 0.422 nan 8.310 nan 0.000 0.468 120 L N 1.762 122.891 121.223 -0.156 0.000 2.056 120 L HA 0.146 4.487 4.340 0.001 0.000 0.207 120 L C 2.222 178.978 176.870 -0.190 0.000 1.078 120 L CA 1.997 56.630 54.840 -0.344 0.000 0.749 120 L CB -0.251 41.447 42.059 -0.601 0.000 0.901 120 L HN 0.098 nan 8.230 nan 0.000 0.433 121 R N -0.952 119.477 120.500 -0.117 0.000 2.094 121 R HA -0.192 4.149 4.340 0.001 0.000 0.239 121 R C 2.195 178.459 176.300 -0.059 0.000 1.137 121 R CA 1.834 57.891 56.100 -0.072 0.000 0.943 121 R CB -0.470 29.804 30.300 -0.042 0.000 0.850 121 R HN 0.326 nan 8.270 nan 0.000 0.433 122 L N 0.457 121.651 121.223 -0.047 0.000 2.012 122 L HA -0.136 4.204 4.340 0.001 0.000 0.210 122 L C 2.370 179.215 176.870 -0.041 0.000 1.073 122 L CA 2.195 57.016 54.840 -0.033 0.000 0.748 122 L CB -1.390 40.659 42.059 -0.018 0.000 0.891 122 L HN 0.311 nan 8.230 nan 0.000 0.431 123 A N -0.390 122.396 122.820 -0.057 0.000 1.873 123 A HA -0.210 4.111 4.320 0.001 0.000 0.215 123 A C 1.994 179.528 177.584 -0.084 0.000 1.186 123 A CA 1.624 53.623 52.037 -0.064 0.000 0.616 123 A CB -0.588 18.372 19.000 -0.068 0.000 0.823 123 A HN 0.493 nan 8.150 nan 0.000 0.442 124 N N -0.179 118.461 118.700 -0.100 0.000 2.094 124 N HA -0.217 4.524 4.740 0.001 0.000 0.191 124 N C 1.847 177.331 175.510 -0.043 0.000 1.023 124 N CA 1.677 54.677 53.050 -0.084 0.000 0.857 124 N CB -0.519 37.921 38.487 -0.079 0.000 1.013 124 N HN 0.753 nan 8.380 nan 0.000 0.426 125 Q N 0.751 120.530 119.800 -0.035 0.000 2.124 125 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 125 Q C 1.919 177.910 176.000 -0.015 0.000 0.977 125 Q CA 1.337 57.130 55.803 -0.017 0.000 0.850 125 Q CB 0.049 28.775 28.738 -0.020 0.000 0.901 125 Q HN 0.277 nan 8.270 nan 0.000 0.429 126 K N -0.046 120.337 120.400 -0.028 0.000 2.026 126 K HA -0.173 4.148 4.320 0.001 0.000 0.208 126 K C 2.143 178.725 176.600 -0.030 0.000 1.048 126 K CA 1.084 57.355 56.287 -0.027 0.000 0.929 126 K CB -0.152 32.329 32.500 -0.032 0.000 0.713 126 K HN 0.170 nan 8.250 nan 0.000 0.439 127 L N 0.654 121.841 121.223 -0.060 0.000 2.012 127 L HA -0.098 4.242 4.340 0.001 0.000 0.210 127 L C 2.123 178.987 176.870 -0.010 0.000 1.073 127 L CA 2.292 57.073 54.840 -0.098 0.000 0.748 127 L CB -1.040 40.906 42.059 -0.188 0.000 0.891 127 L HN 0.322 nan 8.230 nan 0.000 0.431 128 G N -0.892 107.932 108.800 0.039 0.000 2.459 128 G HA2 -0.333 3.627 3.960 0.001 0.000 0.217 128 G HA3 -0.333 3.627 3.960 0.001 0.000 0.217 128 G C 1.519 176.514 174.900 0.159 0.000 1.183 128 G CA 0.844 46.022 45.100 0.130 0.000 0.776 128 G HN 0.437 nan 8.290 nan 0.000 0.552 129 N N 0.277 119.022 118.700 0.075 0.000 2.149 129 N HA -0.073 4.668 4.740 0.001 0.000 0.188 129 N C 2.390 177.941 175.510 0.068 0.000 1.019 129 N CA 0.658 53.739 53.050 0.052 0.000 0.857 129 N CB -0.172 38.318 38.487 0.005 0.000 0.997 129 N HN 0.114 nan 8.380 nan 0.000 0.426 130 R N 0.287 120.820 120.500 0.056 0.000 2.075 130 R HA -0.020 4.321 4.340 0.001 0.000 0.232 130 R C 2.063 178.408 176.300 0.075 0.000 1.126 130 R CA 0.372 56.488 56.100 0.027 0.000 0.963 130 R CB -1.246 29.045 30.300 -0.015 0.000 0.858 130 R HN 0.300 nan 8.270 nan 0.000 0.435 131 F N 1.429 121.390 119.950 0.018 0.000 2.095 131 F HA -0.211 4.317 4.527 0.001 0.000 0.298 131 F C 2.176 178.104 175.800 0.213 0.000 1.104 131 F CA 1.534 59.615 58.000 0.136 0.000 1.232 131 F CB -0.203 38.901 39.000 0.173 0.000 0.987 131 F HN -0.127 nan 8.300 nan 0.000 0.475 132 I N 0.165 120.921 120.570 0.312 0.000 2.226 132 I HA -0.307 3.863 4.170 0.001 0.000 0.245 132 I C 2.288 178.484 176.117 0.133 0.000 1.100 132 I CA 1.158 62.632 61.300 0.290 0.000 1.374 132 I CB -0.469 37.677 38.000 0.244 0.000 1.057 132 I HN 0.048 nan 8.210 nan 0.000 0.413 133 K N 0.233 120.668 120.400 0.058 0.000 2.097 133 K HA -0.075 4.246 4.320 0.001 0.000 0.205 133 K C 2.128 178.703 176.600 -0.042 0.000 1.050 133 K CA 1.453 57.745 56.287 0.009 0.000 0.938 133 K CB -0.662 31.831 32.500 -0.012 0.000 0.718 133 K HN 0.312 nan 8.250 nan 0.000 0.442 134 T N 2.444 116.928 114.554 -0.116 0.000 2.746 134 T HA -0.064 4.287 4.350 0.001 0.000 0.267 134 T C 2.073 176.693 174.700 -0.133 0.000 1.039 134 T CA 0.910 62.872 62.100 -0.230 0.000 1.142 134 T CB -0.176 68.361 68.868 -0.552 0.000 0.866 134 T HN 0.087 nan 8.240 nan 0.000 0.444 135 L N 0.735 121.903 121.223 -0.092 0.000 2.012 135 L HA -0.164 4.177 4.340 0.001 0.000 0.210 135 L C 2.911 179.791 176.870 0.018 0.000 1.073 135 L CA 1.487 56.304 54.840 -0.039 0.000 0.748 135 L CB -0.566 41.420 42.059 -0.121 0.000 0.891 135 L HN 0.308 nan 8.230 nan 0.000 0.431 136 Q N -0.188 119.645 119.800 0.055 0.000 2.224 136 Q HA -0.022 4.319 4.340 0.001 0.000 0.203 136 Q C 1.122 177.143 176.000 0.035 0.000 0.970 136 Q CA 0.635 56.483 55.803 0.074 0.000 0.865 136 Q CB -0.100 28.696 28.738 0.096 0.000 0.922 136 Q HN 0.537 nan 8.270 nan 0.000 0.445 140 E N 0.724 120.975 120.200 0.086 0.000 2.502 140 E HA 0.112 4.462 4.350 0.001 0.000 0.194 140 E C -0.181 176.548 176.600 0.215 0.000 1.062 140 E CA -0.009 56.482 56.400 0.151 0.000 0.867 140 E CB 0.434 30.234 29.700 0.166 0.000 0.888 140 E HN 0.197 nan 8.360 nan 0.000 0.510 141 L N 1.539 122.829 121.223 0.112 0.000 2.272 141 L HA 0.267 4.608 4.340 0.001 0.000 0.289 141 L C -0.489 176.412 176.870 0.053 0.000 1.032 141 L CA -0.337 54.539 54.840 0.059 0.000 0.810 141 L CB 1.115 43.194 42.059 0.034 0.000 1.205 141 L HN -0.236 nan 8.230 nan 0.000 0.422 145 E N -0.533 119.758 120.200 0.151 0.000 2.107 145 E HA -0.031 4.319 4.350 0.001 0.000 0.191 145 E C 1.843 178.543 176.600 0.167 0.000 0.982 145 E CA 0.882 57.364 56.400 0.137 0.000 0.809 145 E CB 0.010 29.774 29.700 0.107 0.000 0.756 145 E HN 0.391 nan 8.360 nan 0.000 0.459 146 F N 0.615 120.620 119.950 0.092 0.000 2.102 146 F HA -0.201 4.326 4.527 0.001 0.000 0.298 146 F C 1.998 177.889 175.800 0.152 0.000 1.105 146 F CA 1.234 59.288 58.000 0.091 0.000 1.239 146 F CB -0.258 38.775 39.000 0.054 0.000 0.991 146 F HN -0.032 nan 8.300 nan 0.000 0.474 147 F N 1.381 121.422 119.950 0.152 0.000 2.134 147 F HA -0.239 4.288 4.527 0.001 0.000 0.299 147 F C 2.228 178.084 175.800 0.094 0.000 1.097 147 F CA 1.946 60.031 58.000 0.142 0.000 1.264 147 F CB -0.681 38.433 39.000 0.189 0.000 1.001 147 F HN -0.063 nan 8.300 nan 0.000 0.479 148 N N 0.617 119.410 118.700 0.154 0.000 2.309 148 N HA -0.111 4.630 4.740 0.001 0.000 0.182 148 N C 1.954 177.395 175.510 -0.115 0.000 1.018 148 N CA 1.169 54.241 53.050 0.036 0.000 0.876 148 N CB -0.543 38.009 38.487 0.108 0.000 0.972 148 N HN 0.436 nan 8.380 nan 0.000 0.434 149 A N 0.532 123.261 122.820 -0.152 0.000 1.897 149 A HA -0.160 4.161 4.320 0.001 0.000 0.215 149 A C 2.127 179.542 177.584 -0.283 0.000 1.181 149 A CA 0.891 52.805 52.037 -0.205 0.000 0.620 149 A CB -0.970 17.897 19.000 -0.221 0.000 0.821 149 A HN 0.372 nan 8.150 nan 0.000 0.443 150 Y N 1.023 121.007 120.300 -0.527 0.000 2.081 150 Y HA -0.204 4.346 4.550 0.001 0.000 0.280 150 Y C 2.557 178.225 175.900 -0.387 0.000 1.163 150 Y CA 1.571 59.377 58.100 -0.490 0.000 1.135 150 Y CB -0.769 37.352 38.460 -0.566 0.000 0.970 150 Y HN 0.286 nan 8.280 nan 0.000 0.498 151 A N 0.115 122.515 122.820 -0.700 0.000 1.978 151 A HA -0.257 4.064 4.320 0.001 0.000 0.220 151 A C 2.137 179.472 177.584 -0.415 0.000 1.170 151 A CA 2.018 53.668 52.037 -0.645 0.000 0.636 151 A CB -0.718 18.034 19.000 -0.413 0.000 0.810 151 A HN 0.731 nan 8.150 nan 0.000 0.448 152 Q N -1.197 118.419 119.800 -0.306 0.000 2.331 152 Q HA 0.017 4.358 4.340 0.001 0.000 0.203 152 Q C 1.601 177.483 176.000 -0.197 0.000 0.944 152 Q CA 0.970 56.653 55.803 -0.201 0.000 0.892 152 Q CB 0.104 28.760 28.738 -0.137 0.000 0.983 152 Q HN 0.614 nan 8.270 nan 0.000 0.482 153 K N -0.526 119.727 120.400 -0.246 0.000 2.370 153 K HA 0.085 4.405 4.320 0.001 0.000 0.194 153 K C 0.700 177.180 176.600 -0.200 0.000 1.070 153 K CA 0.093 56.270 56.287 -0.184 0.000 0.998 153 K CB 0.658 33.073 32.500 -0.141 0.000 0.911 153 K HN -0.046 nan 8.250 nan 0.000 0.533 154 T N 1.350 115.702 114.554 -0.337 0.000 2.934 154 T HA 0.014 4.365 4.350 0.001 0.000 0.306 154 T C 0.787 175.382 174.700 -0.175 0.000 1.042 154 T CA 0.604 62.524 62.100 -0.300 0.000 1.145 154 T CB 0.596 69.115 68.868 -0.582 0.000 0.982 154 T HN 0.125 nan 8.240 nan 0.000 0.544 155 K N 2.528 122.870 120.400 -0.096 0.000 2.306 155 K HA 0.158 4.479 4.320 0.001 0.000 0.200 155 K C 0.073 176.647 176.600 -0.043 0.000 1.083 155 K CA 0.163 56.411 56.287 -0.063 0.000 0.959 155 K CB 0.595 33.071 32.500 -0.041 0.000 0.994 155 K HN 0.553 nan 8.250 nan 0.000 0.492 156 D N 2.587 122.973 120.400 -0.022 0.000 2.607 156 D HA 0.188 4.829 4.640 0.001 0.000 0.318 156 D C -2.665 173.651 176.300 0.026 0.000 1.212 156 D CA -1.216 52.783 54.000 -0.002 0.000 0.861 156 D CB 1.392 42.194 40.800 0.003 0.000 1.064 156 D HN 0.043 nan 8.370 nan 0.000 0.500 157 P HA 0.055 nan 4.420 nan 0.000 0.271 157 P C 0.228 177.586 177.300 0.098 0.000 1.218 157 P CA 0.010 63.170 63.100 0.100 0.000 0.780 157 P CB 1.075 32.820 31.700 0.075 0.000 0.901 158 T N -2.572 112.059 114.554 0.127 0.000 2.926 158 T HA 0.252 4.602 4.350 0.001 0.000 0.289 158 T C 1.105 175.895 174.700 0.150 0.000 1.054 158 T CA -0.429 61.731 62.100 0.100 0.000 1.015 158 T CB 0.942 69.846 68.868 0.060 0.000 1.167 158 T HN 0.520 nan 8.240 nan 0.000 0.526 159 H N 0.416 119.480 119.070 -0.009 0.000 2.290 159 H HA -0.094 4.462 4.556 0.001 0.000 0.298 159 H C 2.298 177.550 175.328 -0.128 0.000 1.087 159 H CA 1.523 57.524 56.048 -0.078 0.000 1.291 159 H CB -0.305 29.435 29.762 -0.037 0.000 1.369 159 H HN 0.766 nan 8.280 nan 0.000 0.492 160 A N 0.071 122.842 122.820 -0.081 0.000 1.902 160 A HA -0.187 4.134 4.320 0.001 0.000 0.217 160 A C 2.583 180.059 177.584 -0.180 0.000 1.181 160 A CA 2.182 53.979 52.037 -0.400 0.000 0.623 160 A CB -1.045 17.729 19.000 -0.377 0.000 0.818 160 A HN 0.723 nan 8.150 nan 0.000 0.443 161 T N -1.744 112.792 114.554 -0.030 0.000 2.812 161 T HA -0.134 4.217 4.350 0.001 0.000 0.264 161 T C 2.078 176.831 174.700 0.088 0.000 1.042 161 T CA 1.850 63.967 62.100 0.028 0.000 1.140 161 T CB -0.849 68.058 68.868 0.066 0.000 0.870 161 T HN 0.675 nan 8.240 nan 0.000 0.445 162 S N 0.335 116.168 115.700 0.222 0.000 2.428 162 S HA -0.079 4.392 4.470 0.001 0.000 0.230 162 S C 1.911 176.809 174.600 0.497 0.000 1.014 162 S CA 0.525 58.982 58.200 0.428 0.000 0.957 162 S CB -1.040 62.562 63.200 0.671 0.000 0.784 162 S HN 0.636 nan 8.310 nan 0.000 0.499 163 Y N 2.731 123.074 120.300 0.072 0.000 2.200 163 Y HA 0.133 4.683 4.550 0.001 0.000 0.290 163 Y C 2.490 178.549 175.900 0.266 0.000 1.137 163 Y CA 1.128 59.290 58.100 0.104 0.000 1.163 163 Y CB -0.977 37.293 38.460 -0.317 0.000 0.988 163 Y HN 0.286 nan 8.280 nan 0.000 0.518 164 G N -0.235 108.709 108.800 0.239 0.000 2.469 164 G HA2 -0.271 3.689 3.960 0.001 0.000 0.219 164 G HA3 -0.271 3.689 3.960 0.001 0.000 0.219 164 G C 1.618 176.608 174.900 0.150 0.000 1.150 164 G CA 1.607 46.822 45.100 0.191 0.000 0.763 164 G HN 0.371 nan 8.290 nan 0.000 0.561 165 V N 0.673 120.656 119.914 0.115 0.000 2.358 165 V HA -0.087 4.033 4.120 0.001 0.000 0.246 165 V C 2.319 178.569 176.094 0.259 0.000 1.047 165 V CA 1.688 64.052 62.300 0.106 0.000 1.035 165 V CB -0.742 30.994 31.823 -0.145 0.000 0.658 165 V HN 0.432 nan 8.190 nan 0.000 0.452 166 F N 2.188 122.270 119.950 0.219 0.000 2.091 166 F HA -0.235 4.292 4.527 0.001 0.000 0.299 166 F C 2.236 177.963 175.800 -0.122 0.000 1.103 166 F CA 1.946 59.939 58.000 -0.011 0.000 1.228 166 F CB -0.599 38.459 39.000 0.097 0.000 0.984 166 F HN 0.061 nan 8.300 nan 0.000 0.477 167 A N 0.517 123.081 122.820 -0.426 0.000 1.929 167 A HA 0.078 4.399 4.320 0.001 0.000 0.216 167 A C 2.399 179.810 177.584 -0.288 0.000 1.176 167 A CA 1.472 53.205 52.037 -0.506 0.000 0.628 167 A CB -1.529 17.367 19.000 -0.174 0.000 0.816 167 A HN 0.588 nan 8.150 nan 0.000 0.444 168 A N -0.426 122.193 122.820 -0.335 0.000 1.930 168 A HA -0.041 4.279 4.320 0.001 0.000 0.217 168 A C 2.396 179.758 177.584 -0.370 0.000 1.175 168 A CA 1.949 53.596 52.037 -0.651 0.000 0.627 168 A CB -0.769 17.741 19.000 -0.816 0.000 0.815 168 A HN 0.438 nan 8.150 nan 0.000 0.443 169 S N -0.245 115.311 115.700 -0.240 0.000 2.402 169 S HA -0.004 4.466 4.470 0.001 0.000 0.229 169 S C 1.482 175.963 174.600 -0.200 0.000 1.021 169 S CA 1.227 59.343 58.200 -0.139 0.000 0.974 169 S CB -0.270 62.933 63.200 0.005 0.000 0.800 169 S HN 0.508 nan 8.310 nan 0.000 0.484 170 L N 0.385 121.417 121.223 -0.318 0.000 2.607 170 L HA 0.275 4.616 4.340 0.001 0.000 0.228 170 L C 1.492 178.226 176.870 -0.227 0.000 1.123 170 L CA 0.262 54.926 54.840 -0.294 0.000 0.890 170 L CB -0.317 41.482 42.059 -0.434 0.000 1.103 170 L HN 0.467 nan 8.230 nan 0.000 0.468 171 G N 1.349 110.022 108.800 -0.212 0.000 2.147 171 G HA2 -0.278 3.682 3.960 0.001 0.000 0.244 171 G HA3 -0.278 3.682 3.960 0.001 0.000 0.244 171 G C 0.179 175.022 174.900 -0.096 0.000 1.005 171 G CA -0.225 44.792 45.100 -0.139 0.000 0.713 171 G HN 0.293 nan 8.290 nan 0.000 0.515 172 I N 0.960 121.459 120.570 -0.119 0.000 2.556 172 I HA 0.135 4.305 4.170 0.001 0.000 0.284 172 I C 1.181 177.321 176.117 0.038 0.000 1.114 172 I CA -0.261 60.991 61.300 -0.079 0.000 1.418 172 I CB 0.841 38.742 38.000 -0.164 0.000 1.394 172 I HN 0.222 nan 8.210 nan 0.000 0.552 173 E N 4.892 125.091 120.200 -0.002 0.000 2.452 173 E HA -0.096 4.254 4.350 0.001 0.000 0.261 173 E C 0.743 177.281 176.600 -0.103 0.000 0.987 173 E CA -0.335 56.062 56.400 -0.004 0.000 0.926 173 E CB 0.907 30.593 29.700 -0.023 0.000 0.934 173 E HN 0.516 nan 8.360 nan 0.000 0.452 174 L N 6.347 127.417 121.223 -0.255 0.000 1.989 174 L HA -0.197 4.143 4.340 0.001 0.000 0.211 174 L C 2.354 179.054 176.870 -0.283 0.000 1.071 174 L CA 2.125 56.608 54.840 -0.596 0.000 0.749 174 L CB -0.527 41.095 42.059 -0.728 0.000 0.890 174 L HN 0.654 nan 8.230 nan 0.000 0.431 175 K N -0.491 119.814 120.400 -0.158 0.000 2.103 175 K HA -0.265 4.056 4.320 0.001 0.000 0.207 175 K C 2.327 178.915 176.600 -0.020 0.000 1.048 175 K CA 1.796 58.034 56.287 -0.081 0.000 0.930 175 K CB -0.139 32.330 32.500 -0.051 0.000 0.716 175 K HN 0.383 nan 8.250 nan 0.000 0.444 176 K N -0.008 120.390 120.400 -0.003 0.000 2.062 176 K HA -0.080 4.240 4.320 0.001 0.000 0.205 176 K C 2.007 178.700 176.600 0.155 0.000 1.051 176 K CA 1.049 57.388 56.287 0.088 0.000 0.941 176 K CB -0.150 32.375 32.500 0.043 0.000 0.719 176 K HN 0.197 nan 8.250 nan 0.000 0.440 177 A N 1.539 124.401 122.820 0.071 0.000 1.908 177 A HA -0.160 4.160 4.320 0.001 0.000 0.218 177 A C 2.131 179.902 177.584 0.312 0.000 1.181 177 A CA 1.374 53.535 52.037 0.207 0.000 0.627 177 A CB -0.672 18.375 19.000 0.078 0.000 0.818 177 A HN 0.317 nan 8.150 nan 0.000 0.445 178 L N -1.225 120.066 121.223 0.112 0.000 1.994 178 L HA -0.206 4.134 4.340 0.001 0.000 0.208 178 L C 2.827 179.750 176.870 0.089 0.000 1.071 178 L CA 1.909 56.786 54.840 0.061 0.000 0.745 178 L CB -0.489 41.545 42.059 -0.041 0.000 0.892 178 L HN 0.477 nan 8.230 nan 0.000 0.431 179 R N -0.839 119.704 120.500 0.072 0.000 2.096 179 R HA -0.213 4.128 4.340 0.001 0.000 0.240 179 R C 2.413 178.722 176.300 0.015 0.000 1.139 179 R CA 1.786 57.893 56.100 0.011 0.000 0.952 179 R CB -0.349 29.959 30.300 0.014 0.000 0.854 179 R HN 0.480 nan 8.270 nan 0.000 0.436 180 H N -1.491 117.624 119.070 0.075 0.000 2.353 180 H HA -0.184 4.373 4.556 0.001 0.000 0.300 180 H C 1.892 177.277 175.328 0.095 0.000 1.090 180 H CA 1.900 58.016 56.048 0.113 0.000 1.327 180 H CB -0.286 29.579 29.762 0.172 0.000 1.383 180 H HN 0.337 nan 8.280 nan 0.000 0.508 181 Y N 1.222 121.543 120.300 0.034 0.000 2.145 181 Y HA -0.221 4.330 4.550 0.001 0.000 0.286 181 Y C 2.591 178.412 175.900 -0.132 0.000 1.145 181 Y CA 1.046 59.011 58.100 -0.225 0.000 1.148 181 Y CB -0.311 37.815 38.460 -0.556 0.000 0.981 181 Y HN 0.058 nan 8.280 nan 0.000 0.507 182 L N -0.265 120.979 121.223 0.036 0.000 2.012 182 L HA -0.244 4.096 4.340 0.001 0.000 0.210 182 L C 2.228 178.861 176.870 -0.395 0.000 1.073 182 L CA 2.200 56.980 54.840 -0.100 0.000 0.748 182 L CB -1.509 40.433 42.059 -0.195 0.000 0.891 182 L HN 0.452 nan 8.230 nan 0.000 0.431 183 Y N 0.190 120.212 120.300 -0.463 0.000 2.145 183 Y HA -0.212 4.338 4.550 0.001 0.000 0.286 183 Y C 2.363 178.113 175.900 -0.249 0.000 1.145 183 Y CA 2.054 59.904 58.100 -0.417 0.000 1.148 183 Y CB -0.641 37.642 38.460 -0.295 0.000 0.981 183 Y HN 0.263 nan 8.280 nan 0.000 0.507 184 A N 0.292 122.950 122.820 -0.269 0.000 1.877 184 A HA -0.219 4.102 4.320 0.001 0.000 0.216 184 A C 2.086 179.436 177.584 -0.390 0.000 1.186 184 A CA 1.850 53.721 52.037 -0.277 0.000 0.620 184 A CB -0.682 18.254 19.000 -0.106 0.000 0.822 184 A HN 0.552 nan 8.150 nan 0.000 0.443 185 Q N -0.418 119.116 119.800 -0.442 0.000 2.084 185 Q HA -0.114 4.226 4.340 0.001 0.000 0.202 185 Q C 2.202 177.857 176.000 -0.575 0.000 0.978 185 Q CA 2.055 57.586 55.803 -0.453 0.000 0.844 185 Q CB -1.254 27.206 28.738 -0.463 0.000 0.898 185 Q HN 0.670 nan 8.270 nan 0.000 0.426 186 T N 0.762 114.978 114.554 -0.563 0.000 2.777 186 T HA -0.122 4.228 4.350 0.001 0.000 0.266 186 T C 1.975 176.451 174.700 -0.373 0.000 1.040 186 T CA 1.477 63.319 62.100 -0.431 0.000 1.141 186 T CB -0.256 68.516 68.868 -0.160 0.000 0.868 186 T HN 0.321 nan 8.240 nan 0.000 0.444 187 S N 1.275 116.654 115.700 -0.535 0.000 2.370 187 S HA -0.103 4.367 4.470 0.001 0.000 0.226 187 S C 1.164 175.603 174.600 -0.269 0.000 1.033 187 S CA 0.770 58.706 58.200 -0.440 0.000 1.011 187 S CB -0.713 62.132 63.200 -0.592 0.000 0.852 187 S HN 0.569 nan 8.310 nan 0.000 0.457 191 I N 1.935 122.475 120.570 -0.051 0.000 2.454 191 I HA -0.093 4.078 4.170 0.001 0.000 0.254 191 I C 1.946 178.049 176.117 -0.023 0.000 1.156 191 I CA 1.836 63.114 61.300 -0.037 0.000 1.433 191 I CB -0.360 37.611 38.000 -0.048 0.000 1.082 191 I HN 0.321 nan 8.210 nan 0.000 0.432 192 N N 0.015 118.705 118.700 -0.016 0.000 2.120 192 N HA -0.173 4.567 4.740 0.001 0.000 0.188 192 N C 1.991 177.500 175.510 -0.001 0.000 1.024 192 N CA 1.813 54.866 53.050 0.005 0.000 0.852 192 N CB -0.531 37.980 38.487 0.039 0.000 1.003 192 N HN 0.412 nan 8.380 nan 0.000 0.424 193 C N 0.063 119.363 119.300 0.001 0.000 2.432 193 C HA -0.023 4.438 4.460 0.001 0.000 0.277 193 C C 2.864 177.843 174.990 -0.018 0.000 1.249 193 C CA 0.254 59.264 59.018 -0.014 0.000 1.725 193 C CB -0.991 26.750 27.740 0.002 0.000 2.028 193 C HN 0.210 nan 8.230 nan 0.000 0.477 194 V N 1.124 121.030 119.914 -0.013 0.000 2.332 194 V HA -0.264 3.856 4.120 0.001 0.000 0.248 194 V C 2.412 178.499 176.094 -0.013 0.000 1.055 194 V CA 1.985 64.277 62.300 -0.012 0.000 1.038 194 V CB -0.600 31.217 31.823 -0.010 0.000 0.651 194 V HN 0.600 nan 8.190 nan 0.000 0.450 195 K N -0.376 120.017 120.400 -0.012 0.000 2.062 195 K HA -0.052 4.269 4.320 0.001 0.000 0.205 195 K C 2.291 178.883 176.600 -0.014 0.000 1.051 195 K CA 1.561 57.841 56.287 -0.011 0.000 0.941 195 K CB -0.184 32.312 32.500 -0.007 0.000 0.719 195 K HN 0.347 nan 8.250 nan 0.000 0.440 196 S N 0.197 115.885 115.700 -0.019 0.000 2.486 196 S HA 0.010 4.481 4.470 0.001 0.000 0.220 196 S C 1.930 176.510 174.600 -0.033 0.000 1.011 196 S CA 0.188 58.371 58.200 -0.027 0.000 0.921 196 S CB 0.297 63.477 63.200 -0.032 0.000 0.785 196 S HN -0.009 nan 8.310 nan 0.000 0.517 197 V N 2.575 122.469 119.914 -0.034 0.000 2.283 197 V HA 0.015 4.136 4.120 0.001 0.000 0.243 197 V C -1.520 174.558 176.094 -0.027 0.000 1.039 197 V CA 0.958 63.236 62.300 -0.036 0.000 1.016 197 V CB -1.574 30.226 31.823 -0.038 0.000 0.650 197 V HN 0.369 nan 8.190 nan 0.000 0.449 198 P HA 0.539 nan 4.420 nan 0.000 0.284 198 P C -0.891 176.399 177.300 -0.017 0.000 1.287 198 P CA -0.436 62.653 63.100 -0.019 0.000 0.824 198 P CB 1.042 32.733 31.700 -0.014 0.000 1.180 199 L N -0.628 120.587 121.223 -0.015 0.000 2.271 199 L HA 0.559 4.900 4.340 0.001 0.000 0.265 199 L C 0.594 177.459 176.870 -0.009 0.000 1.013 199 L CA -0.996 53.837 54.840 -0.012 0.000 0.820 199 L CB 1.524 43.576 42.059 -0.012 0.000 1.352 199 L HN 0.418 nan 8.230 nan 0.000 0.443 200 S N -0.709 114.986 115.700 -0.008 0.000 2.601 200 S HA 0.159 4.630 4.470 0.001 0.000 0.271 200 S C 0.599 175.197 174.600 -0.004 0.000 1.305 200 S CA -0.676 57.521 58.200 -0.005 0.000 1.022 200 S CB 1.459 64.656 63.200 -0.005 0.000 0.940 200 S HN 0.574 nan 8.310 nan 0.000 0.525 201 Q N 2.078 121.877 119.800 -0.001 0.000 2.112 201 Q HA -0.175 4.165 4.340 0.001 0.000 0.206 201 Q C 1.795 177.796 176.000 0.002 0.000 0.987 201 Q CA 2.082 57.886 55.803 0.001 0.000 0.858 201 Q CB -0.927 27.813 28.738 0.004 0.000 0.905 201 Q HN 0.866 nan 8.270 nan 0.000 0.420 202 N N 0.433 119.134 118.700 0.001 0.000 2.223 202 N HA -0.139 4.602 4.740 0.001 0.000 0.185 202 N C 1.240 176.749 175.510 -0.002 0.000 1.016 202 N CA 0.662 53.713 53.050 0.001 0.000 0.863 202 N CB 0.035 38.522 38.487 -0.000 0.000 0.983 202 N HN 0.174 nan 8.380 nan 0.000 0.429 203 D N 0.376 120.773 120.400 -0.004 0.000 2.117 203 D HA -0.094 4.547 4.640 0.001 0.000 0.197 203 D C 2.059 178.354 176.300 -0.008 0.000 0.987 203 D CA 0.951 54.947 54.000 -0.007 0.000 0.829 203 D CB -0.635 40.160 40.800 -0.008 0.000 0.961 203 D HN 0.310 nan 8.370 nan 0.000 0.460 204 G N 0.479 109.276 108.800 -0.005 0.000 2.422 204 G HA2 -0.258 3.702 3.960 0.001 0.000 0.218 204 G HA3 -0.258 3.702 3.960 0.001 0.000 0.218 204 G C 1.582 176.482 174.900 0.001 0.000 1.146 204 G CA 0.504 45.602 45.100 -0.005 0.000 0.769 204 G HN 0.178 nan 8.290 nan 0.000 0.547 205 Q N 0.414 120.218 119.800 0.007 0.000 2.123 205 Q HA 0.010 4.351 4.340 0.001 0.000 0.199 205 Q C 2.559 178.562 176.000 0.004 0.000 0.966 205 Q CA 1.031 56.843 55.803 0.016 0.000 0.845 205 Q CB -0.246 28.503 28.738 0.017 0.000 0.907 205 Q HN 0.487 nan 8.270 nan 0.000 0.439 206 K N 0.281 120.677 120.400 -0.006 0.000 2.097 206 K HA -0.047 4.273 4.320 0.001 0.000 0.206 206 K C 2.175 178.757 176.600 -0.030 0.000 1.049 206 K CA 0.847 57.124 56.287 -0.016 0.000 0.933 206 K CB -0.083 32.407 32.500 -0.016 0.000 0.717 206 K HN 0.135 nan 8.250 nan 0.000 0.442 207 I N 0.984 121.536 120.570 -0.029 0.000 2.179 207 I HA -0.292 3.878 4.170 0.001 0.000 0.242 207 I C 2.140 178.213 176.117 -0.073 0.000 1.088 207 I CA 1.225 62.496 61.300 -0.048 0.000 1.357 207 I CB -0.203 37.777 38.000 -0.034 0.000 1.051 207 I HN 0.121 nan 8.210 nan 0.000 0.409 208 L N -0.160 121.041 121.223 -0.036 0.000 2.079 208 L HA -0.244 4.096 4.340 0.001 0.000 0.210 208 L C 2.517 179.360 176.870 -0.045 0.000 1.081 208 L CA 0.916 55.748 54.840 -0.013 0.000 0.752 208 L CB -0.460 41.656 42.059 0.094 0.000 0.896 208 L HN 0.293 nan 8.230 nan 0.000 0.433 209 L N -0.117 121.086 121.223 -0.033 0.000 1.994 209 L HA -0.197 4.144 4.340 0.001 0.000 0.208 209 L C 2.802 179.611 176.870 -0.101 0.000 1.071 209 L CA 2.251 57.064 54.840 -0.045 0.000 0.745 209 L CB -0.686 41.357 42.059 -0.026 0.000 0.892 209 L HN 0.367 nan 8.230 nan 0.000 0.431 210 S N -1.375 114.261 115.700 -0.108 0.000 2.469 210 S HA -0.136 4.335 4.470 0.001 0.000 0.238 210 S C 1.885 176.361 174.600 -0.208 0.000 0.998 210 S CA 1.101 59.226 58.200 -0.124 0.000 0.957 210 S CB -0.817 62.327 63.200 -0.092 0.000 0.764 210 S HN 0.499 nan 8.310 nan 0.000 0.514 211 L N 0.588 121.611 121.223 -0.334 0.000 2.554 211 L HA 0.115 4.455 4.340 0.001 0.000 0.226 211 L C 2.652 178.971 176.870 -0.918 0.000 1.137 211 L CA 0.295 54.765 54.840 -0.618 0.000 0.863 211 L CB -0.360 41.226 42.059 -0.789 0.000 0.985 211 L HN 0.400 nan 8.230 nan 0.000 0.451 212 Q N -0.905 118.584 119.800 -0.519 0.000 2.124 212 Q HA -0.183 4.157 4.340 0.001 0.000 0.202 212 Q C 2.358 178.304 176.000 -0.089 0.000 0.977 212 Q CA 1.558 57.215 55.803 -0.243 0.000 0.850 212 Q CB -0.038 28.675 28.738 -0.041 0.000 0.901 212 Q HN 0.318 nan 8.270 nan 0.000 0.429 213 S N 0.275 115.908 115.700 -0.113 0.000 2.371 213 S HA -0.030 4.441 4.470 0.001 0.000 0.224 213 S C -0.953 173.629 174.600 -0.030 0.000 1.029 213 S CA 0.592 58.765 58.200 -0.045 0.000 0.978 213 S CB -0.639 62.532 63.200 -0.049 0.000 0.833 213 S HN 0.155 nan 8.310 nan 0.000 0.466 214 P HA -0.063 nan 4.420 nan 0.000 0.216 214 P C 0.907 178.266 177.300 0.098 0.000 1.150 214 P CA 0.904 63.983 63.100 -0.036 0.000 0.837 214 P CB -0.088 31.544 31.700 -0.114 0.000 0.786 215 F N 0.065 120.016 119.950 0.003 0.000 2.069 215 F HA -0.170 4.357 4.527 0.001 0.000 0.298 215 F C 2.132 177.938 175.800 0.009 0.000 1.113 215 F CA 1.007 59.015 58.000 0.014 0.000 1.214 215 F CB -1.720 37.293 39.000 0.023 0.000 0.978 215 F HN -0.002 nan 8.300 nan 0.000 0.474 216 N N 0.167 118.993 118.700 0.210 0.000 2.244 216 N HA -0.151 4.590 4.740 0.001 0.000 0.183 216 N C 1.824 177.370 175.510 0.061 0.000 1.016 216 N CA 0.874 53.986 53.050 0.104 0.000 0.866 216 N CB -0.366 38.164 38.487 0.071 0.000 0.980 216 N HN 0.494 nan 8.380 nan 0.000 0.430 217 Q N 0.193 120.028 119.800 0.058 0.000 2.079 217 Q HA -0.061 4.279 4.340 0.001 0.000 0.200 217 Q C 1.877 177.892 176.000 0.025 0.000 0.974 217 Q CA 0.836 56.657 55.803 0.030 0.000 0.840 217 Q CB -0.065 28.687 28.738 0.023 0.000 0.898 217 Q HN 0.165 nan 8.270 nan 0.000 0.430 218 L N 0.590 121.849 121.223 0.059 0.000 2.012 218 L HA -0.214 4.126 4.340 0.001 0.000 0.210 218 L C 2.179 179.047 176.870 -0.005 0.000 1.073 218 L CA 1.675 56.540 54.840 0.042 0.000 0.748 218 L CB -0.681 41.452 42.059 0.123 0.000 0.891 218 L HN 0.237 nan 8.230 nan 0.000 0.431 219 I N -0.995 119.585 120.570 0.015 0.000 2.179 219 I HA -0.304 3.867 4.170 0.001 0.000 0.242 219 I C 2.452 178.545 176.117 -0.040 0.000 1.088 219 I CA 1.169 62.457 61.300 -0.020 0.000 1.357 219 I CB -0.295 37.702 38.000 -0.005 0.000 1.051 219 I HN 0.351 nan 8.210 nan 0.000 0.409 220 E N 0.657 120.841 120.200 -0.025 0.000 2.049 220 E HA -0.319 4.032 4.350 0.001 0.000 0.198 220 E C 2.120 178.684 176.600 -0.060 0.000 1.007 220 E CA 1.589 57.968 56.400 -0.035 0.000 0.809 220 E CB -0.046 29.642 29.700 -0.020 0.000 0.749 220 E HN 0.186 nan 8.360 nan 0.000 0.450 221 K N 0.307 120.664 120.400 -0.072 0.000 2.032 221 K HA -0.132 4.188 4.320 0.001 0.000 0.209 221 K C 2.088 178.589 176.600 -0.166 0.000 1.048 221 K CA 1.954 58.170 56.287 -0.118 0.000 0.927 221 K CB -0.601 31.820 32.500 -0.133 0.000 0.712 221 K HN 0.019 nan 8.250 nan 0.000 0.441 222 T N 1.395 115.851 114.554 -0.164 0.000 2.685 222 T HA -0.179 4.172 4.350 0.001 0.000 0.268 222 T C 1.610 176.229 174.700 -0.134 0.000 1.034 222 T CA 1.738 63.732 62.100 -0.176 0.000 1.149 222 T CB -0.248 68.529 68.868 -0.151 0.000 0.860 222 T HN 0.159 nan 8.240 nan 0.000 0.449 223 L N 0.341 121.502 121.223 -0.102 0.000 2.217 223 L HA -0.029 4.312 4.340 0.001 0.000 0.211 223 L C 2.553 179.385 176.870 -0.063 0.000 1.107 223 L CA 1.200 55.994 54.840 -0.077 0.000 0.783 223 L CB -0.514 41.508 42.059 -0.063 0.000 0.919 223 L HN 0.358 nan 8.230 nan 0.000 0.442 224 E N 0.025 120.178 120.200 -0.078 0.000 2.158 224 E HA 0.021 4.371 4.350 0.001 0.000 0.191 224 E C 0.634 177.190 176.600 -0.073 0.000 0.982 224 E CA 0.090 56.450 56.400 -0.065 0.000 0.823 224 E CB 0.153 29.808 29.700 -0.074 0.000 0.766 224 E HN 0.367 nan 8.360 nan 0.000 0.468 225 L N 2.162 123.304 121.223 -0.135 0.000 2.452 225 L HA 0.088 4.429 4.340 0.001 0.000 0.267 225 L C 0.162 177.074 176.870 0.070 0.000 1.188 225 L CA -0.224 54.529 54.840 -0.144 0.000 0.821 225 L CB 0.245 42.148 42.059 -0.260 0.000 1.102 225 L HN 0.129 nan 8.230 nan 0.000 0.470 226 D N -1.683 118.910 120.400 0.321 0.000 2.585 226 D HA 0.150 4.791 4.640 0.001 0.000 0.254 226 D C 0.486 176.896 176.300 0.182 0.000 1.067 226 D CA -0.725 53.393 54.000 0.196 0.000 1.090 226 D CB 0.593 41.476 40.800 0.138 0.000 1.408 226 D HN 0.618 nan 8.370 nan 0.000 0.554 227 E N -0.213 120.036 120.200 0.081 0.000 2.267 227 E HA -0.261 4.089 4.350 0.001 0.000 0.197 227 E C 1.285 177.900 176.600 0.024 0.000 0.998 227 E CA 1.459 57.891 56.400 0.053 0.000 0.830 227 E CB -0.303 29.415 29.700 0.029 0.000 0.751 227 E HN 0.388 nan 8.360 nan 0.000 0.491 228 S N 0.127 115.799 115.700 -0.046 0.000 2.474 228 S HA -0.141 4.329 4.470 0.001 0.000 0.235 228 S C 1.194 175.678 174.600 -0.193 0.000 0.997 228 S CA 1.005 59.113 58.200 -0.153 0.000 0.949 228 S CB -0.497 62.554 63.200 -0.249 0.000 0.766 228 S HN 0.509 nan 8.310 nan 0.000 0.517 229 H N -0.127 118.994 119.070 0.084 0.000 2.575 229 H HA 0.427 4.984 4.556 0.001 0.000 0.267 229 H C 0.220 175.655 175.328 0.178 0.000 0.966 229 H CA -0.337 55.806 56.048 0.158 0.000 1.165 229 H CB 0.048 29.964 29.762 0.256 0.000 1.433 229 H HN 0.280 nan 8.280 nan 0.000 0.544 230 L N 0.953 122.289 121.223 0.187 0.000 2.584 230 L HA -0.044 4.296 4.340 0.001 0.000 0.272 230 L C 0.200 177.135 176.870 0.110 0.000 1.195 230 L CA 0.324 55.244 54.840 0.134 0.000 0.920 230 L CB -0.452 41.651 42.059 0.073 0.000 1.173 230 L HN 0.542 nan 8.230 nan 0.000 0.489 231 C N 2.064 121.439 119.300 0.124 0.000 4.417 231 C HA -0.188 4.272 4.460 0.001 0.000 0.284 231 C C 1.668 176.690 174.990 0.054 0.000 1.379 231 C CA 1.030 60.099 59.018 0.084 0.000 1.918 231 C CB -3.244 24.527 27.740 0.051 0.000 1.280 231 C HN 1.031 nan 8.230 nan 0.000 0.783 232 T N -3.450 111.132 114.554 0.047 0.000 3.107 232 T HA 0.540 4.890 4.350 0.001 0.000 0.249 232 T C 0.516 175.134 174.700 -0.137 0.000 1.096 232 T CA 0.943 63.016 62.100 -0.046 0.000 1.012 232 T CB 0.346 69.180 68.868 -0.058 0.000 0.977 232 T HN 1.230 nan 8.240 nan 0.000 0.527 233 A N 0.000 122.756 122.820 -0.107 0.000 2.254 233 A HA 0.000 4.321 4.320 0.001 0.000 0.244 233 A CA 0.000 51.968 52.037 -0.115 0.000 0.836 233 A CB 0.000 18.897 19.000 -0.172 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486